Metabolite Name BALF_10031_15uL_A BALF_10031_15uL_B BALF_10031_15uL_C BALF_11833_15uL_A BALF_11833_15uL_B BALF_11833_15uL_C BALF_12558_15uL_A BALF_12558_15uL_B BALF_12558_15uL_C BALF_14442_15uL_A BALF_14442_15uL_B BALF_14442_15uL_C BALF_17800_15uL_A BALF_17800_15uL_B BALF_17800_15uL_C BALF_MET106_4x_lipid_pos_A BALF_MET106_4x_lipid_pos_B BALF_MET106_4x_lipid_pos_C BALF_MET107_1x_lipid_pos_A BALF_MET107_1x_lipid_pos_B BALF_MET108_2x_lipid_pos_A BALF_MET108_2x_lipid_pos_B BALF_MET108_2x_lipid_pos_C BALF_MET126_4x_lipid_pos_A BALF_MET126_4x_lipid_pos_B BALF_MET126_4x_lipid_pos_C BALF_MET128_1x_lipid_pos_A BALF_MET128_1x_lipid_pos_B BALF_MET128_1x_lipid_pos_C BALF_MET133_1x_lipid_pos_A BALF_MET133_1x_lipid_pos_B BALF_MET133_1x_lipid_pos_C BALF_MET141_2x_lipid_pos_A BALF_MET141_2x_lipid_pos_B BALF_MET141_2x_lipid_pos_C BALF_MET142_4x_lipid_pos_A BALF_MET142_4x_lipid_pos_B BALF_MET142_4x_lipid_pos_C BALF_MET143_1x_lipid_pos_B BALF_MET144_2x_lipid_pos_A BALF_MET144_2x_lipid_pos_B BALF_MET144_2x_lipid_pos_C Retention Time HMP ID KEGG ID LMP ID Mass Spectrum 2'',4'',6''-Triacetylglycitin \N \N \N \N \N \N \N \N \N \N \N 220 \N \N \N 10267 10989 15861 17707 17080 8122 7657 8033 9505 10384 8777 15223 18169 16872 9300 11037 7170 10655 10868 10810 9702 9104 8703 14815 9092 5344 9043 5.60800 HMDB34694 \N \N (1167.3104, 495.28714)(1168.3147, 460.90213) C39 H78 N9 O16 S2 927 \N \N \N \N \N \N \N \N \N \N \N \N 353 \N 3979 4495 5242 14227 22456 \N \N \N 836 \N \N 6301 10798 6910 2953 3637 2460 3324 3132 3760 \N \N \N 44988 4738 4826 4701 1.35001 \N \N \N (497.25772, 2046.2167)(497.7572, 1022.9853)(498.26633, 515.26416)(498.76022, 195.69856) C29 H64 N3 \N \N 1032 \N \N 351 \N \N \N \N \N \N \N \N \N \N 806 1104 4471 \N \N \N \N \N \N 397 \N \N 1135 3272 3908 \N \N \N \N 1220 1181 1376 7144 1029 681 \N 1.11100 \N \N \N (455.517, 818.802)(456.52377, 188.44266) (7'R,8'R)-4,7'-Epoxy-3'-methoxy-4',5,9,9'-lignanetetrol 9'-glucoside \N \N \N \N \N \N \N \N \N 538 \N \N 933 \N \N 16733 16408 23010 91827 119590 8998 9070 9388 12958 13839 14755 41340 72378 46740 17618 20078 17575 21021 21522 25906 17251 16327 16335 118895 14853 16022 16516 5.63499 HMDB38710 \N \N (1525.606, 953.6851)(1526.1, 1056.0941)(1526.6086, 643.88513)(1527.0892, 559.8863) C56 H23 O2 P \N \N \N \N \N \N \N \N \N \N 748 \N \N \N \N \N 4195 \N 59741 \N \N \N 5082 \N 7197 \N 22482 \N \N \N \N \N \N 16599 10948 \N \N 16326 99777 7999 15872 \N 5.64002 \N \N \N (759.1501, 2640.72)(760.1577, 1818.7916)(761.1572, 764.78455) Madlongiside C \N \N 776 \N \N \N \N \N \N \N \N \N \N \N \N \N 2054 \N 3099 3919 \N \N \N 1469 \N \N 1386 \N \N \N \N \N \N \N \N \N 2524 3070 \N \N \N \N 1.31001 HMDB37904 \N \N (675.34784, 559.0738)(676.33813, 367.995)(677.3572, 555.08875) C48 H97 O3 S3 \N \N \N \N \N \N 1005 1043 \N \N 361 \N \N \N \N 5949 6806 7537 4322 3721 6710 7088 7425 7102 6708 7076 5555 \N 6327 6583 6835 6403 5645 6069 6163 6559 6009 6327 \N 7099 7144 7478 6.06000 \N \N \N (818.66895, 711.31287)(819.6706, 406.80142)(820.66223, 271.39038) Montecristin Esi+ 5.3640027 824 \N \N \N \N \N \N \N \N \N \N \N \N \N \N 13339 15627 15138 20937 16510 16506 13215 14127 18237 17127 19002 24837 23307 21349 13619 10986 14391 13833 15195 16436 15004 17984 19488 18071 14743 12643 10931 5.36400 HMDB29795 \N \N (575.5019, 638.9825)(576.5025, 273.62717) C28 H46 \N \N \N \N \N 1425 \N \N \N \N \N \N 264 \N \N 3872 3946 4448 \N \N 4293 4301 4464 5029 4843 4619 \N 4066 5514 5933 4189 5367 5230 5936 5199 6827 6002 8452 12166 4766 5146 5052 5.28700 \N \N \N (383.36902, 918.2106)(384.37128, 303.36502) C48 H75 N4 O20 \N \N \N \N \N 874 \N \N \N \N \N \N \N \N \N 7374 6733 4570 \N \N 8719 8789 7436 8324 5583 5530 4270 2055 3289 5185 6251 7529 7324 7686 5503 7530 7126 6680 \N 7091 6367 8159 6.10998 \N \N \N (1028.5044, 857.5427)(1029.5109, 458.7068)(1030.5286, 155.08418) (3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[rhamnosyl-(1->4)-[glucosyl-(1->6)]-glucoside] \N \N \N \N \N \N \N \N \N \N \N \N \N 902 \N 8528 9002 5521 15285 18286 7825 8220 7808 10946 9987 9130 10389 10739 9846 6820 2234 6948 7435 5455 6852 6854 8054 8962 10202 7234 6827 6342 6.00799 HMDB35344 \N \N (999.52057, 419.14462)(1000.5163, 316.376) C50 H92 N P S2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N 921 9283 10324 9389 4975 3072 10101 9390 9970 10237 9699 8697 8510 7664 8250 7778 \N 9277 9780 9831 9236 8681 9482 \N \N 10519 10156 9631 6.05900 \N \N \N (802.6498, 962.85956)(803.6527, 567.49725)(804.6451, 248.48799) C21 H52 N6 O6 P \N 662 \N \N \N \N \N \N 740 \N 1384 \N \N \N \N 836 \N \N 5297 \N \N \N \N \N \N \N \N 6055 3884 \N 2538 \N \N \N 1878 \N \N \N 10805 \N \N \N 5.04397 \N \N \N (516.37744, 843.382)(517.37463, 178.111) C8 H13 O25 P3 S \N 1009 \N \N \N \N \N \N \N \N \N \N \N \N \N 5413 5654 7027 43001 50225 2961 3047 2502 2419 2918 3108 11759 20114 13376 9012 9452 2828 4973 5104 6293 4271 4615 4686 36075 3989 4000 4569 0.34100 \N \N \N (634.8755, 4513.148)(635.8797, 483.85248)(636.87286, 293.5719) C24 H38 N18 O2 P3 \N 764 1421 960 \N \N \N \N 913 \N \N \N 923 \N 1076 2985 3236 3347 5638 4510 2871 2395 \N 2586 3359 2089 \N 6749 5865 \N 2777 2880 3320 4608 3484 3132 2180 3141 5956 3030 2911 2552 1.19300 \N \N \N (704.2709, 580.2564)(705.2809, 210.9803) C39 H52 N O2 P2 \N \N \N \N \N \N 986 912 1134 \N \N \N \N \N \N \N \N 1650 1119 2576 \N \N \N 1644 \N \N 2593 \N 2187 \N 1881 1896 \N 1652 1594 1534 \N 1599 4840 \N \N \N 1.25300 \N \N \N (629.35406, 539.98065)(630.35834, 244.81937) C44 H N O2 P2 \N \N \N 1095 \N \N 1631 \N \N \N \N \N \N 379 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3.30804 \N \N \N (319.48032, 563.8467)(319.9829, 326.58667) C44 H76 N16 P S2 \N 1069 \N \N \N \N \N \N \N \N \N \N \N \N \N 23671 23125 23775 40322 48702 21547 20619 22044 25495 24753 22010 32647 37871 33015 24363 27014 26380 26381 24439 24447 21351 22154 23839 39097 24136 21422 19467 6.01397 \N \N \N (924.56976, 1463.3499)(925.5702, 898.37006)(926.56586, 450.22662) C47 H74 P4 \N \N \N \N \N \N \N \N 841 \N \N 1427 \N \N \N \N \N 2773 \N \N \N \N 2146 \N \N \N 2853 \N 3136 2854 3049 \N \N \N \N 2631 2610 \N \N 3395 \N \N 1.03000 \N \N \N (763.4819, 473.2591)(764.48376, 299.24725)(785.4592, 308.27557) C32 H32 N16 O2 P \N 764 1567 \N \N \N \N \N \N 1062 \N \N \N \N 1251 2985 3354 3562 5638 4510 2653 2395 2534 2460 3176 2298 5778 6882 6014 \N 2777 2880 3320 3601 3470 3310 2180 3019 6117 3284 2911 \N 1.19300 \N \N \N (704.27014, 617.3807)(705.28033, 223.48793) DG(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)[iso2] \N \N \N \N \N \N \N \N 901 1367 1820 \N \N 644 \N 9709 10323 8996 19088 22722 8093 9849 7346 9381 8947 6990 17499 13520 14833 11956 11831 13418 17014 15084 14591 10817 10832 13274 29563 15136 12786 12460 6.31498 HMDB07150 \N LMGL02010174 (639.4948, 1517.704)(640.49915, 685.3794)(641.4967, 157.81003) Tsugaric acid A 21-glucosyl ester 970 \N 1410 990 1083 721 \N \N 1133 1670 \N 1605 1606 \N 967 4835 5697 7021 12265 15891 945 \N \N 1406 1506 1173 6708 8727 6675 2925 3346 3067 4528 4061 4697 1465 1735 1939 21615 6376 5971 6013 1.35100 HMDB33425 \N \N (699.38525, 1015.50146)(700.38837, 389.54626)(701.395, 222.67642) C29 H61 N24 \N \N 1005 \N 1193 \N \N \N \N \N \N \N 1901 \N 833 \N 782 \N 942 2691 \N \N \N \N 1303 \N 2175 3761 2097 1055 2673 \N \N 953 1369 \N 996 \N 9806 2258 2638 2549 1.70201 \N \N \N (746.5597, 496.71597)(747.5592, 189.21901) PG(P-16:0/15:1(9Z)) \N \N \N 1783 1383 \N 1116 \N 781 \N \N \N 1158 1187 \N \N \N \N \N 2775 \N \N \N 2483 \N \N 2951 3965 3429 2375 4204 \N \N \N \N 453 852 828 9040 3586 2306 3332 2.25600 \N \N LMGP04030006 (691.4924, 569.776)(692.4925, 226.13301) C23 H48 N8 O2 P \N \N \N 296 \N \N \N 2456 1534 \N \N \N \N \N 822 \N \N 2880 4611 7024 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 8486 \N \N \N 0.94000 \N \N \N (500.37225, 890.8725)(501.3709, 272.76126)(538.31384, 660.36255) 17-phenyl trinor PGF2? diethyl amide \N \N \N \N \N \N \N \N \N \N \N \N \N 1277 \N 11108 11775 12317 15743 22649 \N 3251 5054 2797 2531 \N 9422 12198 8787 4734 5063 6393 7021 7693 8263 3455 3384 2686 17578 11272 11951 10917 1.34801 \N \N \N (444.31165, 2241.7537)(445.30698, 673.2847) C28 H61 N24 P \N \N \N \N 1666 1946 1255 \N \N \N \N \N \N \N 343 1561 \N 1762 2237 3863 \N \N \N \N \N 1782 4243 4895 3738 3176 4168 2711 2472 2073 2620 \N \N \N 12466 4059 3018 3688 1.92101 \N \N \N (765.53107, 603.07227)(766.53394, 226.37003) C32 H67 Cl N3 S4 Esi+ 1.0430098 \N \N \N \N \N \N \N \N \N \N \N 1359 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 8980 \N \N \N \N \N \N \N \N \N \N \N \N 1.04301 \N \N \N (657.4018, 412.97998)(658.4061, 233.53)(659.3871, 315.165) C41 H75 P S2 \N 1505 \N \N \N \N \N \N \N \N \N \N \N \N \N 1338 \N \N \N 3090 \N 368 \N \N 1520 \N \N \N \N \N \N \N \N \N \N \N \N \N 5143 \N 1669 \N 3.26699 \N \N \N (663.5129, 642.74426)(664.51526, 387.3229)(665.5127, 264.4957)(685.4908, 332.45667) C8 H6 Cl3 N3 O S \N 530 \N \N \N \N 1752 \N 2360 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3100 \N \N \N \N \N \N \N \N \N \N 8908 \N 490 \N 3.30495 \N \N \N (594.84875, 1171.6117)(595.8387, 510.19827)(297.93698, 416.38) C32 H54 N3 O2 S3 \N \N \N \N \N \N 535 \N \N \N \N \N \N \N 2569 8761 9169 7690 \N \N \N 8002 \N 7939 6455 \N \N 7433 7713 7434 \N 7919 8487 \N 7615 5403 \N 5939 \N \N 8552 6539 1.36801 \N \N \N (609.3441, 982.32336)(610.3462, 401.7961)(611.356, 253.00667) C32 H67 Cl N3 S4 \N \N \N \N \N \N \N \N 1433 \N \N 1219 \N 2081 \N \N \N 7308 11055 10578 4070 6990 \N \N \N 7923 8274 9517 \N 1458 13066 \N \N \N 6693 \N \N \N 12646 7272 \N \N 1.04488 \N \N \N (657.4004, 658.0669)(658.40564, 353.3675)(659.38745, 498.57602) C58 H15 N10 O6 P4 S \N \N \N \N \N \N \N 2289 902 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 17012 15584 14591 28800 26414 31873 18565 22643 19884 20020 5.74598 \N \N \N (1103.9918, 2196.1233)(1104.9954, 1607.3593)(1105.9939, 697.1125)(1106.9963, 217.13501) C38 H40 N8 O 1591 \N \N 679 \N 2439 2261 1142 \N \N \N \N 1977 2168 1556 \N \N \N \N 3396 \N \N \N \N \N \N 2003 \N \N \N \N \N \N \N 2414 \N \N \N 2502 \N \N \N 1.17601 \N \N \N (625.3394, 545.7258)(626.344, 327.70334) Esi+ 6.223979 \N \N \N \N 1728 \N \N \N \N \N \N \N \N \N \N 177435 179429 172147 169436 144914 158569 164514 157551 185405 174731 157488 211525 130261 190522 160659 166757 174835 179799 182188 164749 164737 165017 189330 94273 195897 178979 166771 6.22398 \N \N \N (1182.8768, 521.2203)(1183.3995, 609.34436)(1183.8998, 728.3114)(1184.4059, 444.95926)(1184.8165, 501.48453)(1191.6779, 2292.7712)(1192.1803, 1886.1384)(1192.6816, 1213.6484)(1193.1862, 607.89496)(1193.3315, 314.32373) Exemestane \N \N \N \N \N 1804 \N \N \N \N \N \N \N \N \N 2911 2331 4367 3448 \N \N \N \N \N \N \N 2972 4159 2364 6366 6911 6075 \N \N 1934 \N \N \N 31320 4193 2807 2946 0.44800 HMDB15125 C08162 \N (297.18408, 654.5637)(298.18756, 218.974)(319.17105, 1729.9556)(320.1765, 275.5956) Didodecyl thiobispropanoate \N \N \N \N 1821 \N \N \N \N \N \N \N \N \N \N 11914 15579 16110 \N 7046 18100 16240 19039 \N 17805 20716 6521 \N 7108 17687 20005 19257 11039 \N 14737 \N \N \N \N \N 15083 15686 6.08099 HMDB40172 \N \N (515.40063, 543.27637)(516.3992, 184.25174)(553.3467, 777.0159)(532.43665, 1294.5623)(533.4414, 564.9243) C32 H27 N25 \N \N \N \N \N 3819 \N 886 \N \N \N \N 777 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2.93499 \N \N \N (381.6514, 943.74005)(382.1417, 438.23666) C31 H61 N7 O4 P3 1029 \N \N \N \N 803 \N 1525 2128 3208 3022 2724 1326 1845 807 \N \N \N 3106 4640 \N \N \N \N \N \N \N 1716 \N 2074 1933 1508 \N \N \N \N \N \N 5453 \N \N \N 1.66900 \N \N \N (689.4058, 501.86407)(690.4152, 204.84293) Esi+ 0.7080001 \N \N \N \N \N \N \N \N \N 1111 \N 1627 2364 2219 1905 \N \N \N 8242 11570 \N \N \N \N \N \N 2008 2891 1976 3190 3419 2767 \N \N \N \N \N \N 9609 \N \N \N 0.70800 \N \N \N (292.34973, 1058.05)(293.35422, 149.28285)(314.33685, 292.54) C44 H63 N O6 S2 \N \N \N \N \N \N 1392 2337 \N \N \N \N \N \N \N 5048 4964 6202 3504 \N 4617 3562 3993 5640 3442 5462 5224 \N 4627 3114 \N 3945 4667 5112 3646 4432 4406 6123 3067 \N 3465 3380 5.10102 \N \N \N (766.41693, 613.8453)(767.4219, 379.39203)(768.4195, 216.97044) Marmesin 1926 \N \N \N \N \N \N \N \N \N \N \N \N \N 1820 \N \N 2409 \N 9344 \N \N \N \N 1940 \N \N \N 4093 \N \N \N 2754 2479 \N \N \N \N \N \N 3378 \N 0.73501 HMDB30786 C09276 \N (247.09758, 1886.11)(248.10588, 146.45776) C33 H47 Cl O3 \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1902 \N 8579 7590 13935 17360 4663 4103 3405 6603 5346 6717 \N 10639 10489 15937 16440 \N 6690 \N 7670 6330 5547 5579 22356 \N \N 6178 1.12901 \N \N \N (527.32556, 905.40643)(528.3347, 407.54678)(529.33826, 350.19495) C29 H61 N4 2992 279 \N \N \N \N \N \N \N 3898 \N \N \N 712 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.51287 \N \N \N (466.49194, 666.9275)(467.49283, 237.45502) C28 H44 Esi+ 4.6780124 \N \N \N 2594 \N 1391 \N \N \N \N \N \N \N \N \N 3945 6531 3488 11940 \N 4391 3714 4647 5148 6222 4085 11881 11789 7929 6858 8054 9235 8851 7618 7208 10481 9815 10673 30150 5121 5480 4836 4.67801 \N \N \N (381.34894, 1343.2797)(382.35492, 441.60718) Esi+ 5.6429906 \N \N \N 2032 \N \N \N \N \N \N \N \N \N \N \N \N \N \N 60359 127256 \N \N \N \N \N \N 27300 \N \N \N 25311 \N 19956 \N \N 10340 18965 \N 126729 \N 31952 \N 5.64299 \N \N \N (759.9147, 4285.01)(760.40515, 776.79895)(760.9069, 1074.473)(781.8937, 1308.3201)(782.3948, 353.43665) C27 H46 Cl O P S \N \N 2694 \N \N \N \N \N \N \N \N 1384 \N \N \N 4938 \N 494 \N 17399 \N 7203 \N 8086 \N \N \N \N \N \N \N \N \N \N 6013 \N \N 6179 15695 \N 7483 4595 0.84200 \N \N \N (485.27368, 624.29913)(486.28104, 248.42915)(487.27637, 409.965)(488.28485, 225.59714) C54 H81 Cl2 N26 O17 S \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2069 20581 21446 26580 40453 26598 13584 13183 14717 16181 15986 16052 31240 38969 29627 15602 18054 15586 18231 18077 19435 17142 15001 16440 \N 17158 17122 17264 5.34001 \N \N \N (1468.5458, 651.5215)(1469.5497, 419.87595)(1485.5709, 573.3419) (Z)-1-(Methylthio)-5-phenyl-1-penten-3-yne \N \N \N \N 2905 \N \N \N \N \N 1266 \N \N \N \N 82950 84692 86376 177152 210330 33583 36795 \N 70034 69162 66242 99690 117819 97737 278044 294606 73008 84308 85321 85040 65481 64902 72251 141007 61356 57545 58324 0.35400 HMDB32688 \N \N (189.07314, 22040.1)(190.07716, 1587.627)(191.07428, 550.75336) C24 H55 N4 O P \N \N \N \N \N \N \N 1504 2694 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4.07895 \N \N \N (447.42047, 1067.095)(448.41443, 312.33002) Esi+ 6.323961 2523 718 2223 319 1213 915 1972 6403 1399 2139 3487 3438 2727 \N 460 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.32396 \N \N \N (656.73944, 517.4014)(657.7454, 236.44717) C49 H60 N6 O3 P \N \N \N \N \N \N \N \N 2068 2737 \N 2863 899 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.05599 \N \N \N (812.45355, 439.0625)(813.45844, 299.295) C10 H31 N8 S2 \N 2164 \N \N \N \N \N \N \N \N \N \N \N \N \N 12965 13843 \N \N \N 5255 \N 4777 11986 11778 11496 \N \N \N \N \N \N \N 6734 \N \N \N 10876 \N \N \N \N 2.46301 \N \N \N (693.39185, 273.40668)(328.22067, 1223.662)(329.21527, 353.687)(330.2137, 264.0) C43 H62 N10 O2 P3 \N 2184 \N \N \N \N \N 1972 2689 \N \N 1851 \N \N \N 7726 8789 8118 \N \N 5463 6229 4626 9888 7498 7466 6905 \N 4612 3526 3828 4917 6471 6257 5227 6853 6426 9374 \N 7412 6341 5367 5.09400 \N \N \N (844.434, 598.1897)(845.4478, 337.92108) PA(O-20:0/17:0) \N \N \N \N \N \N \N 1817 1253 2374 3388 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7.57608 \N \N LMGP10020049 (705.575, 687.09753)(706.5773, 356.165) Forasartan \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2230 4494 \N \N \N 10360 10383 \N 11452 11917 \N \N \N 10005 9360 5303 10920 10378 \N \N 6700 \N \N 4689 \N 6206 8443 14822 1.05300 HMDB15434 \N \N (209.13626, 508.54785)(417.25177, 1145.1937)(418.25748, 438.91687)(419.25827, 1324.5394)(420.26172, 482.7063)(434.2626, 203.562) C47 H99 N2 O S \N \N \N 2277 \N \N \N \N \N \N \N \N \N \N \N 2959 2703 \N 8601 7781 2053 \N \N 3725 2483 3051 6948 \N 2298 \N 3939 3504 3979 2936 3881 \N 3834 2364 9141 3293 \N 3778 5.28301 \N \N \N (740.7542, 660.57196)(741.76074, 293.81195)(742.7584, 118.246994) C32 H62 N20 O2 \N \N 3475 2439 \N \N \N \N \N \N \N \N \N 2053 1305 2362 3030 3167 5047 6730 \N \N \N 1850 \N 1893 6762 9785 6900 5022 6670 4956 \N 2599 \N \N \N \N 25197 6697 6630 7032 1.49801 \N \N \N (759.5332, 149.0975)(776.5715, 601.27545)(777.56915, 274.5338)(778.5735, 77.901665)(781.5274, 510.11005)(782.52795, 207.802)(783.51874, 73.384285) C13 H17 N2 O2 3978 1381 2779 \N \N \N 1239 2340 \N 2983 \N \N \N \N 1652 \N \N \N \N \N \N \N \N \N \N \N \N \N \N 10717 11377 \N \N \N \N \N \N \N \N 1917 \N \N 2.27198 \N \N \N (489.2478, 802.51996)(490.2545, 253.16599)(234.13556, 225.0675) C53 H58 N 3163 993 3368 \N \N 2144 2594 3377 2890 \N 2381 2609 942 1672 \N \N \N \N \N 661 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.04000 \N \N \N (709.46893, 462.31494)(710.4612, 335.14252) C47 H76 O10 P S \N \N \N \N \N \N \N \N \N 2435 \N \N \N \N \N \N 34263 20653 20645 \N \N 33525 5896 30333 35491 \N \N \N 16115 \N \N \N \N 6767 \N 19679 27888 \N \N \N \N 6277 5.16002 \N \N \N (864.4965, 1221.8538)(865.5, 628.57544)(866.51434, 270.12463)(867.5082, 83.44)(881.5139, 830.2092) C39 H76 N3 O2 S5 \N \N \N \N \N \N \N \N \N 2466 \N \N \N \N \N \N 10430 10875 \N 14428 \N \N \N \N \N \N \N \N 12172 9358 \N \N \N \N \N \N 9989 9531 18037 \N 12131 15059 1.03900 \N \N \N (390.855, 737.09375)(390.7261, 25.776665)(391.22766, 1328.37)(779.4623, 377.30502)(780.46643, 214.22302)(781.45575, 178.48889)(801.4581, 274.36896) C56 H75 N3 O4 S3 \N \N \N \N \N \N \N \N \N \N 2474 \N \N \N \N 4073 4672 \N \N \N 4499 5154 5198 5256 4021 5193 2361 \N \N 3927 3634 3403 4321 4931 2920 4707 5049 \N \N 4966 4844 5250 6.11199 \N \N \N (950.4989, 574.0486)(951.5043, 303.27524)(952.50836, 267.7162) C28 H63 Cl2 N4 P3 \N \N \N \N \N \N \N \N \N \N \N 2476 \N \N \N 10053 \N \N 14412 9176 11943 \N \N 9074 9334 \N \N \N \N \N \N 12594 \N \N \N \N \N \N \N \N 11355 \N 1.13601 \N \N \N (619.3671, 568.7411)(620.37024, 243.18555)(621.3771, 468.63)(601.3451, 224.33333) C36 H63 N17 O2 \N \N 1686 \N \N \N \N \N \N \N 3291 \N \N \N \N 9076 \N \N \N 23620 \N \N \N \N \N \N \N 16489 \N \N \N \N \N \N 7964 \N 7378 \N 23729 \N \N 7160 5.97800 \N \N \N (1532.0964, 365.76)(788.52594, 1116.7834)(789.5249, 628.98553) C60 H98 O4 P S2 3330 \N 3263 \N \N 804 \N \N \N \N 3924 \N \N 2657 1038 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.01701 \N \N \N (489.8402, 514.94)(490.3358, 416.225)(490.84045, 235.49165) C21 H23 N10 O17 P3 \N \N \N 2505 \N \N \N \N \N \N \N \N \N \N \N 106560 107840 112377 210376 229311 79240 82230 76978 108923 104099 94312 169318 178522 169756 105642 112129 116110 134581 137022 128860 110524 110854 130209 220077 118487 111364 106452 5.65200 \N \N \N (781.05286, 7215.141)(782.056, 2047.3358)(783.0529, 499.17892) C50 H103 N23 P4 \N \N \N \N 2508 \N \N \N \N \N \N \N \N \N \N \N \N 36918 32158 42318 13624 \N \N \N \N 17454 49032 36701 48425 22199 24838 \N 27607 \N 39418 \N 16366 \N 24089 22295 \N \N 5.60899 \N \N \N (1152.5333, 310.96686)(1151.7915, 381.095)(1152.7991, 291.19)(1167.8058, 576.47754)(1168.8007, 385.90625) C18 H20 N11 O14 P4 \N \N \N 2525 \N \N \N \N \N \N \N \N \N \N \N 8509 9365 11500 \N 12342 8680 9442 8989 \N 8595 9942 12593 16050 12538 8594 9215 \N 9438 9761 8817 8211 7868 9079 9439 9909 8304 9519 5.43600 \N \N \N (739.0214, 903.30524)(740.0236, 248.46999) C36 H73 N2 Esi+ 5.9929924 2064 \N \N \N \N \N \N 1314 3506 4416 \N 1392 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.99299 \N \N \N (534.5879, 1422.266)(535.59143, 618.11804)(536.59436, 196.20999) C25 H58 N25 P2 3114 828 2735 3769 3881 3681 2386 2415 1712 2238 2594 2392 \N 2512 1303 \N 895 \N 5044 6717 \N \N \N \N 2308 2040 4653 5251 4541 7185 7695 6523 2448 2096 2063 2074 1926 2949 10446 4846 4208 4315 1.39500 \N \N \N (771.485, 556.956)(772.4886, 220.10144) C35 H69 N13 1868 \N \N 2340 2329 2465 \N 2406 2666 2594 2602 1825 3026 3831 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 8.90193 \N \N \N (672.58527, 553.90454)(673.5961, 267.6273) 1(3)-glyceryl-PGF2alpha \N \N \N \N \N \N \N \N \N \N \N \N \N 2302 2793 16502 21907 11379 15513 25183 15330 9526 8649 11172 22023 23993 13629 4702 10697 12742 12554 18576 17443 14787 10483 22176 \N 12216 22847 \N 16649 9823 1.04901 \N \N LMFA03010181 (429.2743, 861.3515)(430.27777, 373.80856)(431.26462, 717.5617)(451.2634, 1403.7245)(452.26877, 522.5892)(453.27332, 1038.3872)(454.2831, 388.15454) C36 H79 N4 O12 2913 \N 2716 2552 2651 2680 2467 2651 2755 \N \N \N 1729 \N \N 1925 1776 \N \N 4687 \N \N \N 1616 2032 2057 \N 5280 3698 3795 5502 \N 2780 \N 3399 \N \N 904 13620 3910 3814 4370 1.91900 \N \N \N (760.5767, 611.6919)(761.5782, 238.36269)(762.5853, 88.75667) PC(o-14:0/16:0) \N \N \N \N \N \N \N 2574 \N \N \N \N \N \N \N 8777 8338 10939 23418 30232 \N \N 8796 10546 6395 10548 16053 17564 17598 \N \N \N 12120 12398 12147 9878 6490 14336 29789 14382 12409 12395 6.07100 HMDB13341 \N \N (692.5638, 571.7495)(693.5597, 251.45094)(714.53754, 453.46396)(715.5386, 171.36131) 8-Isoprostane 3323 \N 3049 2322 \N 2439 2657 2366 2334 2505 \N 2325 2833 2260 \N \N \N \N 4908 5657 1346 \N \N \N 1727 \N 3079 4163 2977 1811 \N 2055 \N \N 2124 \N \N 1734 6343 1570 \N 1334 4.75300 HMDB04659 C13809 \N (281.3187, 611.4191)(282.31818, 105.6512) Kiwiionoside \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2598 \N \N \N \N \N \N 7030 \N 5989 23190 10900 26054 \N \N \N \N \N \N \N \N \N \N \N \N 21327 \N \N 1.03901 HMDB38691 \N \N (407.2278, 935.2786)(408.22955, 247.66429)(409.2352, 977.3243)(389.22217, 735.42334)(424.26505, 259.334) Esi+ 5.653996 \N \N \N \N 2602 \N \N \N \N \N \N \N \N \N \N 20617 20915 25641 45880 47335 14345 13577 14357 21353 21550 19655 37395 40516 38341 17077 24883 23149 27519 28528 29030 23961 23040 25236 40338 23169 22355 21617 5.65400 \N \N \N (1193.3414, 566.82245)(1193.8414, 843.186)(1194.3456, 557.0628)(1194.8192, 487.19446)(1215.3162, 301.24496)(1215.8136, 224.13884) C47 H85 O2 P2 \N \N 3310 2174 3373 \N 2751 \N \N \N 1849 1756 3138 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7.79495 \N \N \N (744.60834, 558.06287)(745.6148, 358.33426) C26 H54 N12 \N \N 3622 \N \N \N \N \N \N \N \N \N \N \N 1652 \N \N \N 1868 \N \N \N \N \N \N \N \N \N 252 \N 2349 \N 1130 \N \N \N \N 1485 \N 1515 \N \N 6.76394 \N \N \N (535.4666, 434.5)(536.4686, 169.69751) C22 H51 N17 \N \N 1816 3598 \N \N 2910 \N 3444 1855 \N 2255 \N \N \N 1339 1801 \N \N \N \N \N \N 2665 3039 3368 3767 6739 4408 4009 9692 \N \N \N 2257 \N \N \N 8803 3620 4240 4403 2.39900 \N \N \N (554.46, 798.65)(555.4554, 256.23618) C40 H69 N9 P2 1773 \N 2316 \N 1078 \N 3859 3157 2985 3332 3559 3028 2143 2027 \N \N \N 908 2851 4258 \N \N \N \N \N \N 484 1638 1017 \N \N \N \N \N \N \N 621 \N 3417 \N 686 1302 1.98000 \N \N \N (738.52484, 443.52524)(739.5217, 254.81145) PA(16:0/17:1(9Z)) \N \N \N 3806 3873 3856 \N 1403 \N \N \N \N 384 \N \N 1746 2552 2423 \N 1177 \N \N \N \N \N \N \N \N \N \N 5771 \N 2844 2640 2829 \N \N \N 7254 \N \N \N 2.61101 \N \N LMGP10010909 (661.47754, 688.06854)(662.4756, 338.66428) C31 H67 N10 P2 \N 544 \N 3460 4010 2696 \N 2970 2571 \N \N \N 2407 \N \N \N 1460 \N \N \N \N \N \N 2433 2612 2665 4062 5793 4093 3322 5597 2370 \N \N \N 1186 1415 \N 9990 3965 3580 4208 2.29800 \N \N \N (642.5123, 601.8827)(643.5088, 261.16348) Esi+ 6.1659946 \N \N \N \N \N \N \N \N \N \N 2672 \N \N \N \N 29595 29360 22786 19070 25141 17057 \N 26343 \N 6454 \N \N 45170 32548 \N 28192 21372 25626 \N 29867 26173 5733 7139 28791 \N \N 20346 6.16599 \N \N \N (1120.6438, 514.0405)(1120.8185, 490.96854)(1131.3916, 514.8515)(1131.8134, 655.6729) C50 H84 N5 O3 \N 884 3333 \N \N \N 3049 3756 2938 2109 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7.21796 \N \N \N (803.6665, 394.72165)(804.66455, 267.07333) C42 H73 N4 O4 P S5 \N 1429 5637 \N \N \N 1530 2383 2672 3744 \N 2554 2738 1500 \N 1567 \N 2332 7142 7700 \N \N \N \N \N \N 3619 4080 2946 3208 3927 2797 2570 2041 2475 1334 1692 1829 \N \N 1081 1436 1.35500 \N \N \N (445.20605, 1126.8248)(445.69977, 580.8556)(446.2092, 499.17188) Esi+ 7.5449266 4396 \N 4144 3347 3775 3810 \N 1475 1712 1134 1759 1560 2414 2738 \N \N \N \N \N \N \N 326 \N \N 1543 1078 \N \N 534 5884 6144 444 \N \N \N \N \N 521 \N \N \N \N 7.54493 \N \N \N (647.77625, 532.776)(648.7831, 221.227) C45 H72 N17 P2 \N \N \N \N 2710 \N \N \N \N \N \N \N \N \N \N 10747 12595 6886 8613 \N 12667 17013 13179 11518 9819 8762 14482 4972 11886 11601 12572 17828 14633 16531 9496 \N 11767 16758 3831 13755 9676 11648 6.18198 \N \N \N (913.57043, 581.0365)(914.5738, 370.66928)(935.55493, 221.01436) C40 H81 Cl N7 S3 1639 \N 1879 4739 4371 4239 3284 3533 3171 1461 1297 1540 1464 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5273 5969 \N \N \N \N \N \N 368 \N \N \N \N 2.93699 \N \N \N (791.5488, 484.5173)(792.54895, 228.11736)(793.5423, 309.01498)(794.54407, 130.799) Esi+ 1.1550035 2498 \N 2388 \N 1201 1779 \N \N \N 4465 3790 4178 2520 2953 1546 5831 6034 6365 6650 8643 \N \N \N 1224 \N \N 1354 \N \N 13448 14569 3372 4278 3817 3865 3167 2988 3752 2424 \N \N \N 1.15500 \N \N \N (293.3572, 1053.7225)(294.36047, 164.07999) C19 H35 P 2426 \N 4041 \N \N 4039 \N \N \N \N \N 1657 1752 \N \N \N \N 1422 \N \N \N 2040 \N \N 708 \N \N \N \N \N \N \N \N \N \N \N 2154 1811 \N \N \N \N 3.29302 \N \N \N (295.25665, 823.27704)(296.25388, 214.54001)(317.23593, 159.19333) C34 H49 N8 \N \N 2252 \N 803 \N \N \N \N 4327 \N 3505 3046 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.50199 \N \N \N (570.4209, 628.994)(571.4081, 305.13397) C42 H82 O6 P S2 \N 2787 \N \N \N \N \N \N \N \N \N \N \N \N \N 107217 124077 111395 244055 251283 87331 104322 100181 113952 113988 87559 185020 209166 178540 113188 117006 77634 133675 120086 133106 78459 64427 80463 301589 44119 100788 121943 5.18799 \N \N \N (778.5355, 5413.183)(779.5377, 2612.3306)(780.54614, 1378.0045) C42 H74 N3 O3 P 2884 2612 \N \N \N 1083 3266 2762 3319 \N 2625 \N 3425 3314 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3.30898 \N \N \N (700.5563, 605.3989)(701.5517, 327.78998) C37 H65 P3 2728 \N 2804 \N \N \N 3516 4151 3238 2656 \N \N 2437 \N 1149 \N 915 \N \N \N \N \N \N \N 2713 \N \N 5413 4264 2824 4907 2442 \N \N \N \N \N \N 11090 \N 3481 3284 2.35500 \N \N \N (603.439, 711.91394)(604.43616, 339.07718) GlcCer(d16:1(4E)/20:0(2OH)) \N \N \N \N \N 2049 \N 3986 \N \N \N \N \N 3854 1516 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7.61795 \N \N \N (744.60254, 563.00745)(745.6059, 362.6875) > limit Esi+ 6.2109795 \N \N \N \N 2856 \N \N \N \N \N \N \N \N \N \N 49744 50345 47855 29270 7203 44084 43637 42667 50012 46201 43915 56999 51019 57692 43225 46867 47409 50475 49401 47781 44466 44647 49909 33961 51108 48808 47355 6.21098 \N \N \N (1575.085, 557.82294)(1575.604, 249.27888)(1576.0929, 465.38226)(1592.1036, 429.8679)(1592.5986, 473.69504)(1593.1046, 558.41895) C24 H56 N19 O4 P2 \N \N \N \N \N \N \N \N \N 3373 \N 2170 \N 3043 \N \N \N \N \N 3765 \N \N \N \N \N 3613 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7.27996 \N \N \N (737.43134, 506.15396)(738.4313, 168.448) C34 H44 N3 O P4 \N \N 4333 1559 \N \N \N 3372 2718 2247 2753 2785 \N 3251 2866 1732 \N \N 3703 5263 \N \N \N \N \N \N 2810 3766 2829 \N \N 1811 1769 2179 1820 \N 680 1647 7435 1226 \N 1737 1.23700 \N \N \N (635.251, 679.6607)(636.256, 295.96835) LysoPC(16:0) Esi+ 6.184984 2300 \N 2220 \N 1643 1612 2684 \N 2616 4702 4196 3696 4033 3286 1653 4061 2738 \N 3099 \N 6134 4601 5517 3833 4054 3695 3907 2613 2996 6434 6817 6053 3899 3714 \N 4474 4006 4119 1190 3826 3893 4313 6.18498 HMDB10382 C04230 \N (1013.654, 416.87195)(1014.66187, 346.4403) Gerberinol \N \N \N \N \N \N \N \N 2917 \N \N \N \N \N \N 51383 50810 51968 40411 32470 43294 45774 43385 46019 47760 41821 51618 45784 51074 37333 39120 40937 45465 45726 40045 39647 38608 43370 25433 46480 47371 43231 5.34400 HMDB33304 \N \N (1115.2799, 1209.5096)(1115.7795, 1711.6207)(1116.2834, 1110.0038)(1116.7778, 770.73785)(1117.2877, 304.91815) PG(16:1(9Z)/16:0) \N \N 2705 \N 3584 \N \N 2970 2657 \N \N \N 2670 \N \N 2495 2474 2870 3511 5088 \N \N \N 2839 2902 2272 5099 6299 4978 4883 7210 4193 4199 4230 3823 1140 \N 1764 15442 4891 4358 5174 1.95201 HMDB10585 \N \N (721.5039, 746.3554)(722.50635, 292.22855) C26 H58 N5 O2 1456 851 \N 3370 2439 3515 4762 4440 4886 2459 2349 \N 3243 3546 1314 \N \N \N \N \N \N \N \N 2005 1744 \N \N 1117 \N 2148 2339 2189 \N 1714 1273 523 994 \N 3444 2012 2560 2338 7.80891 \N \N \N (473.46576, 508.63477)(474.46616, 188.83073) 1-(O-alpha-D-glucopyranosyl)-(1,3R,27S,29R)-triacontanetetrol \N \N \N 4332 2821 3215 \N \N \N \N 2801 1743 \N \N \N \N \N \N \N \N \N \N \N \N \N 316 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.65001 \N \N LMFA13010013 (649.5255, 495.41666)(650.5236, 245.97333) C34 H57 N23 \N \N 645 \N \N \N \N \N \N \N 2363 \N 5983 \N 2940 \N \N \N \N \N \N \N \N \N 4801 \N \N \N \N \N \N \N \N \N 8522 \N \N \N 16114 \N \N \N 5.86101 \N \N \N (788.5245, 1240.3416)(789.5255, 630.62)(771.5218, 529.50665)(806.8438, 1213.6385)(807.31665, 1476.13)(807.5712, 1100.92) C30 H65 N5 O S \N \N \N \N \N \N 4573 \N \N 1422 \N \N \N \N \N \N \N \N \N 391 \N \N \N \N \N \N \N \N \N \N \N \N 43367 41126 38387 77810 75733 88176 42053 62499 55660 52048 5.73498 \N \N \N (544.49725, 314.99167)(526.4833, 529.426)(582.4586, 246.45877)(566.4801, 4783.3076)(567.48206, 1796.2615)(568.4847, 506.34818) Prednisolone 21-all-cis-farnesylate \N \N \N \N \N \N \N 3612 2336 \N 2531 3472 3500 2672 \N 1517 \N 1490 2724 2519 \N \N \N 1742 \N 1644 \N 1203 \N 1020 1261 \N \N 1901 1079 \N \N \N 847 2200 1048 1906 1.30500 \N C13554 \N (579.3671, 815.16284)(580.3698, 347.81332) C17 H45 N10 O2 \N \N \N \N \N \N \N \N \N \N \N 3030 \N \N \N \N \N \N 4079 5639 \N \N \N 1777 1342 1626 \N \N \N 2758 \N \N \N \N 1603 \N \N \N 2904 1772 \N \N 1.75001 \N \N \N (422.38028, 732.709)(423.38135, 209.246) C38 H77 N17 P \N \N 1549 4622 4701 4717 2335 1489 \N 3114 3792 3487 1824 1760 \N 2216 1962 2780 5022 6731 1527 1154 1082 1609 1616 \N 1275 2680 1347 657 1071 656 1584 \N 1732 2095 \N 1955 11498 1555 1157 1171 2.45901 \N \N \N (803.63605, 555.9683)(804.6389, 299.56284) Esi+ 6.265978 \N \N \N 3480 \N 2602 \N \N \N \N \N \N \N \N \N 148472 151618 154175 177199 190459 127843 127602 130211 141121 141285 129047 189694 190157 192160 130405 144872 147396 144249 145513 143819 137180 136820 148050 158697 149724 147865 140844 6.26598 \N \N \N (1179.3286, 461.07416)(1179.823, 383.1772)(1170.4521, 1681.158)(1170.9521, 2045.6945)(1171.4559, 1323.9977)(1171.954, 795.991)(1172.3348, 377.84863)(1172.809, 383.6054)(1187.8184, 554.59644)(1188.3193, 349.585)(1188.8137, 392.18262) C44 H96 N9 O3 P4 3037 \N 2268 2990 \N \N 2701 2818 3648 2898 2806 3314 4348 3864 1811 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 220 \N \N \N \N \N \N \N \N \N 8.06595 \N \N \N (923.66504, 556.2816)(924.67316, 329.41617) C44 H20 N17 O P4 3916 \N 3445 \N \N \N 3368 3242 2938 3000 3486 3435 3322 2578 790 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.34000 \N \N \N (927.1059, 433.55637)(928.0984, 261.64816) C45 H22 N2 O S4 3091 2145 2836 807 667 \N \N 3689 3428 3641 \N \N 6332 \N 4269 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.31299 \N \N \N (735.0691, 503.261)(736.0775, 290.44803)(737.0574, 186.08499) C39 H79 N19 O2 P3 3533 1510 3443 \N \N \N 4769 4242 4167 3031 2964 2614 3007 1629 2639 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.28698 \N \N \N (939.59576, 464.97086)(940.5962, 313.61917) Triglochinin \N \N \N \N 3137 \N \N \N \N \N \N \N \N \N \N 14154 15372 16328 27592 29737 11154 11680 10363 11456 12249 12692 17709 25303 21743 9260 11628 10323 11910 12756 12645 9657 9292 10455 26085 11293 11490 12392 5.34300 HMDB30934 C08342 \N (1078.2775, 605.83)(1078.7771, 818.3128)(1079.2802, 534.9637)(1079.7772, 283.07074)(1080.2848, 87.92368) C36 H39 N25 O17 P 5055 \N 4776 3795 \N 3162 2152 \N 1664 2713 2765 2516 3013 2944 \N \N \N \N \N 954 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2450 \N \N \N 1.32800 \N \N \N (1125.2767, 669.5631)(1126.2788, 275.7846) C50 H100 N4 O2 P \N \N \N \N \N \N \N \N \N \N \N \N \N 3157 \N \N \N \N 17955 16617 \N \N \N \N \N \N 3731 5080 4600 \N 8492 \N \N \N \N \N \N \N 5477 \N 1536 3678 8.32587 \N \N \N (819.3548, 310.355)(820.3586, 159.367)(820.7656, 313.81857)(821.76776, 150.30832) C45 H70 N4 O2 2045 \N \N 2097 \N 3177 2993 3322 3675 3326 3546 3043 3633 3891 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7.79198 \N \N \N (699.55707, 626.6882)(700.56, 388.1591) C35 H61 N5 P2 \N \N \N \N 3425 4101 \N \N \N 2669 3080 3346 \N 2350 \N \N \N \N \N \N \N \N \N \N \N \N \N 380 \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.47600 \N \N \N (614.4516, 536.41003)(615.4395, 227.19571) Esi+ 3.5560036 1974 \N 1749 \N \N \N \N \N \N 4070 \N 5007 \N \N \N \N \N \N 4393 7319 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3.55600 \N \N \N (473.5044, 571.02496)(474.51147, 118.225)(495.49448, 389.31836) C25 H55 N26 O4 P3 5908 \N 4365 1097 \N \N \N \N \N 3812 \N 2479 \N 1809 \N \N \N 1324 \N 6770 \N \N \N \N \N 652 2028 \N 2301 2658 2711 1621 1206 \N 1856 1593 \N \N 12353 \N \N 1524 1.35379 \N \N \N (439.21298, 1141.828)(439.71063, 374.3574) C47 H87 N3 O P2 2076 \N 2768 3091 2711 3425 3260 3255 3289 3642 3891 3409 4060 4498 2080 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7.93996 \N \N \N (772.6377, 643.6029)(773.6456, 388.91644) C15 H35 N4 5391 \N 2183 1706 1385 1469 4168 1978 3791 3173 5046 3991 4456 5853 1026 \N \N \N \N \N \N \N \N \N \N \N \N 2201 1944 579 \N \N \N \N \N \N \N \N 3036 \N \N \N 8.02895 \N \N \N (272.29053, 1566.9224)(273.29294, 335.52502) Tripropylamine 2876 \N 3756 \N \N \N \N 1075 \N 4506 \N \N 5060 \N 2491 \N \N \N 4565 \N 467 \N \N \N 806 \N 3055 \N \N \N \N \N \N \N \N \N \N \N 3076 \N \N \N 2.72701 HMDB32545 \N \N (309.3216, 707.8618)(310.3196, 180.61182) C29 H64 N8 O \N \N \N \N \N \N \N \N 1844 2162 3346 3153 5092 5204 2300 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 8.72889 \N \N \N (541.52826, 531.5472)(542.5302, 253.24426) C20 H44 N5 Esi+ 3.7320004 848 \N \N \N \N \N \N \N 792 \N \N \N 6866 \N 4748 4291 \N 7364 \N \N \N \N \N \N \N 2066 996 3098 \N 2125 3973 \N \N \N \N \N \N \N \N 640 \N \N 3.73200 \N \N \N (355.3674, 1230.2767)(356.3669, 368.46585) C44 H68 N11 P 2532 1750 \N \N \N \N \N \N \N 4610 4654 4512 2854 \N 2437 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.00499 \N \N \N (782.549, 624.18)(783.5438, 352.98428) C41 H87 N2 P S 2755 \N 1951 1308 1463 1235 1761 1727 \N 6684 7920 7171 4346 4381 674 3121 \N 2978 2281 3038 \N \N \N \N \N \N 1999 3254 2119 \N 2764 1459 \N \N \N 883 \N \N 12384 \N \N \N 3.68901 \N \N \N (671.6409, 688.1009)(672.6434, 311.70126)(673.6486, 133.32286) C29 H65 N17 O3 \N \N \N 3552 3932 3811 \N 2490 \N \N \N \N 3292 3339 \N 1674 1646 2401 1234 2834 \N \N \N \N \N \N \N \N \N \N 5434 2072 2574 2420 3222 \N \N \N 6363 \N \N \N 2.55901 \N \N \N (700.554, 557.1512)(701.5542, 199.72351) C39 H82 Cl N7 5539 \N 3495 \N \N \N 2424 \N \N 3601 3672 1043 \N 4268 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7.53999 \N \N \N (684.64, 415.08286)(685.6386, 273.91428)(686.63916, 223.09142) C19 H37 N4 2834 \N 3791 \N \N \N 3777 2760 2642 4360 3866 4014 2886 3549 \N \N \N \N 5425 6288 \N 786 1283 \N \N \N \N 2801 2560 422 1318 \N 875 422 \N \N \N \N 3871 \N \N \N 4.78001 \N \N \N (322.30884, 770.8948)(323.3105, 210.89236) C16 H37 N3 O2 1681 920 3479 \N \N \N 5641 5992 4389 4033 3545 4030 2345 \N 1902 961 \N \N 6843 9810 \N \N \N \N \N 292 1796 4667 3488 988 \N \N \N \N \N \N \N \N \N 652 \N 520 3.57200 \N \N \N (304.29834, 866.8942)(305.29663, 259.18433) C28 H58 N5 O2 P2 \N \N \N 3318 3596 \N \N \N \N \N \N \N \N \N \N \N \N 1453 \N \N \N \N \N 3231 2983 \N 5258 5240 4016 2414 4620 \N \N 2762 \N \N \N \N 10189 4463 4081 3821 2.39801 \N \N \N (559.41504, 887.27673)(560.41425, 320.45535) C34 H69 N21 O 1450 \N 937 2320 2504 2243 7856 8593 8119 2614 \N 2296 \N 2502 370 \N \N \N 1709 3214 \N \N \N \N \N \N \N \N \N 2316 2409 2015 \N \N \N \N \N \N 5415 \N \N \N 1.83300 \N \N \N (788.6069, 481.0805)(789.60846, 189.40724) C28 H42 N20 1882 304 \N 2972 \N 2204 6552 6465 6594 3410 3659 3540 2635 \N 1623 \N \N \N 437 \N 642 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.05899 \N \N \N (659.3965, 516.49286)(660.4012, 209.73499) C42 H83 N19 O3 P3 3678 1198 3827 1738 1954 \N 4771 4563 3928 3772 4682 3785 5269 3673 2037 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4.66298 \N \N \N (995.62103, 509.50784)(996.6245, 336.42355) C37 H48 N5 P Esi+ 4.4329743 2330 721 2890 \N \N \N \N \N 2838 \N 6395 \N 5504 4923 2392 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4.43297 \N \N \N (594.3707, 504.0425)(595.37726, 236.8875) C14 H29 N12 O P \N \N \N \N \N \N \N 2950 \N \N \N 4059 \N \N \N \N 6864 \N 21101 33106 \N \N \N \N \N \N 16024 18686 14971 \N \N \N \N \N \N \N \N \N \N 13650 15289 13305 1.19301 \N \N \N (413.23798, 1913.3044)(414.24646, 647.4522)(415.245, 649.4044)(435.2203, 3290.0525)(436.2305, 675.55817) C42 H75 O3 4606 \N 3557 3139 4154 4190 \N \N 1446 \N 2295 \N 3867 4303 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2926 5172 \N \N \N \N \N \N \N \N \N \N \N 7.36890 \N \N \N (628.5808, 586.3127)(629.57806, 350.9509) C31 H67 N23 O4 P3 5333 2627 4953 \N \N \N 2657 \N \N 2651 3379 2470 4969 3591 2456 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7.54492 \N \N \N (919.5031, 554.422)(920.5126, 268.30798) C43 H71 N 4134 \N 3229 3763 3444 \N 2805 3390 2974 3495 3645 4145 \N 3612 \N \N \N 606 \N \N \N \N \N \N 291 \N \N 1089 \N 1541 1894 \N \N \N 570 \N 634 257 1692 370 357 556 7.01296 \N \N \N (602.5672, 445.77917)(603.56354, 231.16782) C46 H94 N26 O2 P2 \N \N \N \N \N \N 5624 6326 6437 1708 \N \N 2328 1858 343 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2.53699 \N \N \N (553.38385, 500.91568)(553.88293, 206.7843) C20 H45 N3 O2 Esi+ 3.569007 7031 2667 \N \N 3916 \N \N 4089 \N \N \N \N 820 \N 2601 2589 2585 2590 7074 9742 1206 \N \N \N 1937 \N 1895 3724 1897 3860 2825 3446 2685 3847 3981 \N \N 995 11952 3552 2787 2802 3.56901 \N \N \N (360.35916, 902.9437)(361.35916, 255.3474) C44 H67 N P \N \N \N \N 3874 3451 4229 \N 2888 \N 4047 4872 1427 \N \N 12211 \N \N 31404 38333 \N \N \N 5666 \N \N 13346 22610 22215 \N 15027 15842 17985 15903 17926 \N 13678 11099 28315 13428 \N 12298 6.46297 \N \N \N (641.5101, 520.2104)(642.5098, 278.91037)(623.50165, 777.4777) C17 H45 N18 O4 P2 \N \N 3015 \N \N \N \N \N \N \N 3548 \N 3542 4101 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.35501 \N \N \N (628.3429, 792.2025)(629.334, 82.875) C30 H61 N21 4094 1261 3439 4660 4861 4475 4256 4408 4131 \N \N 2095 3809 3246 1477 2419 2929 3618 3742 5935 \N \N \N 2427 3000 3400 4629 7741 5045 5616 8477 5113 3670 3645 4398 \N \N 1511 15817 4572 5046 5179 1.95401 \N \N \N (716.55005, 751.52997)(717.54956, 298.85287) Quercetol B Esi+ 1.1420082 \N \N \N \N \N \N \N \N \N \N \N \N \N 3573 \N 8631 9476 \N \N \N \N \N \N 7729 7574 7922 \N 11014 13419 \N \N \N \N \N 7656 6733 \N \N \N \N 3274 \N 1.14201 \N \N LMPK12020161 (369.20456, 1994.9155)(370.20654, 811.7455)(386.22754, 225.7411) LysoPC(18:2(9Z,12Z)) Esi+ 1.4490101 \N \N \N \N 10087 \N \N 322 \N \N \N \N \N 363 \N 20586 22079 24450 20817 29939 14201 13054 15211 \N 14021 14580 25142 35718 27175 15635 16730 15726 23117 23138 25840 16237 16094 16169 72670 \N \N \N 1.44901 HMDB10386 C04230 \N (520.3393, 2856.949)(521.33844, 1155.8016) C14 H33 N3 O2 5847 \N 4770 1531 \N 3420 \N \N 3058 2003 \N \N 4889 5032 2046 690 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1328 \N \N \N \N \N \N \N \N 1.51700 \N \N \N (276.2651, 1308.0173)(277.2632, 280.38) C36 H56 N O 3497 3233 5193 3734 \N \N 3019 \N 2502 3111 4180 \N 3980 3754 3640 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3.80598 \N \N \N (519.4454, 535.9854)(520.44147, 284.15454) C30 H66 N6 O2 P2 4398 \N 3841 3524 \N 2905 4861 4334 3408 3010 3504 3564 3004 3274 \N \N \N \N \N \N \N \N \N \N \N \N 456 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3.25900 \N \N \N (605.47815, 618.2916)(606.48773, 229.76617)(627.46625, 333.48416) 1,1-Dimethoxynonane \N 1833 5519 1627 3313 \N 6280 4808 5922 4030 4119 2936 2425 959 \N 2027 2665 2559 3988 5567 \N \N \N \N \N 1564 \N 1482 2077 3626 5341 5428 1595 \N \N 1989 2156 \N 6398 \N \N 2035 1.11100 HMDB34151 \N \N (189.18288, 1307.1598)(190.18356, 138.97072) C28 H62 N19 O3 767 \N 1339 1982 2588 2219 7227 8220 7963 1624 \N \N 2714 \N \N \N \N \N 1565 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5536 \N \N \N 1.71699 \N \N \N (713.5313, 150.058)(730.5632, 514.0809)(731.563, 180.85083) Quercetol B \N \N \N \N \N \N \N \N \N \N \N \N \N 3677 \N 10027 6337 9972 \N \N 6439 \N 5677 8095 7489 7162 \N 10776 11121 12749 8417 9450 8919 8820 7430 6178 4153 \N \N 3887 1388 \N 1.14129 \N \N LMPK12020161 (369.20468, 2063.768)(370.20602, 802.1952)(386.22226, 148.548) 3-Hexaprenyl-4,5-Dihydroxybenzoic acid 3756 \N 4302 \N 6454 6078 \N \N \N 2261 1755 \N 2590 4073 1831 \N \N 895 \N \N \N \N \N \N \N \N \N 2739 \N 3519 4337 \N \N \N \N \N \N \N 17164 \N \N \N 1.84800 HMDB01063 C05200 \N (563.4033, 824.48145)(564.4056, 268.4414)(565.4031, 97.0925) Gln Arg Lys 3850 1365 3794 3918 3429 4079 3498 3728 \N 4264 5181 4555 1869 4332 \N \N 1290 \N 6099 7245 \N \N \N \N \N \N \N \N \N 1520 1956 \N \N \N \N \N 739 \N 4470 \N \N \N 2.33800 \N \N \N (431.26968, 754.71893)(432.27817, 270.9505) C21 H14 N11 O16 P2 S \N 1837 \N \N \N \N \N \N \N 4846 4675 4367 3010 2544 4606 \N \N \N 17704 19280 2206 2327 \N 616 \N 858 7645 10558 7588 4441 5188 4167 1828 1937 2325 1934 \N 1871 17195 2647 2783 \N 0.99800 \N \N \N (770.98834, 2358.1394)(771.991, 612.5222)(772.98645, 235.00842) Margaroylglycine \N \N 4390 \N \N \N 2394 2250 \N 4317 4808 4188 3597 3718 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.25001 HMDB13246 \N \N (1004.80505, 468.465)(1005.81006, 339.285) C45 H64 Cl2 N3 O20 2543 3163 3227 5673 \N 5898 3157 2663 3376 3838 \N 3540 3296 4293 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7.97693 \N \N \N (1036.1051, 448.13248)(1037.1044, 435.7067)(1037.3533, 461.69003) C34 H61 N6 O2 2331 \N \N \N 3447 6749 \N \N \N \N \N 3558 \N 2535 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.89401 \N \N \N (586.49274, 701.604)(587.4954, 338.95798) Oryzanol C 2878 \N 3141 5855 4808 \N 2578 \N \N \N \N \N 3140 \N \N 3051 3285 \N 1813 3109 \N \N \N \N \N \N \N \N \N \N 4264 \N 2926 3438 3255 \N \N \N 7694 \N \N \N 2.66801 HMDB35121 \N \N (617.4566, 682.4967)(618.4537, 325.61136) C51 H65 N2 O4 3379 \N 5620 \N \N \N 4035 3033 2601 \N \N \N \N \N \N 136052 127298 124732 106907 103448 135858 138776 128544 125486 142363 149145 143444 170702 127326 147241 148794 147983 104772 114499 113949 130952 131343 104922 114977 126194 130983 128092 5.42700 \N \N \N (385.75394, 1891.898)(386.25708, 1096.8604)(386.757, 202.75223)(770.51337, 2925.1282)(771.5148, 1550.3213)(772.5189, 1125.3867) C39 H86 N15 O5 S2 \N \N \N 1938 1764 1672 8311 7520 7833 \N 2204 2152 2016 1969 \N \N \N \N 1893 3698 \N \N \N \N \N \N \N 976 973 \N \N \N \N \N \N \N \N \N 7512 \N \N \N 2.09101 \N \N \N (909.6466, 476.99265)(910.6497, 193.52602)(911.63586, 90.021996) C27 H56 N6 O S4 \N \N \N \N \N \N 535 \N \N \N \N \N 5990 5836 2631 8195 8876 8428 10827 8546 8786 8002 8721 8739 7835 \N 9824 7659 8727 7876 8719 9530 10587 8401 8115 5797 6320 6826 5102 7868 8227 6781 1.36801 \N \N \N (609.34564, 910.3926)(610.3468, 372.38538)(611.3575, 305.63333) 2-(2-Furanyl)-3,4,5,6-tetrahydropyridine \N \N \N \N \N 3749 \N \N \N \N \N \N \N \N \N \N \N 883 3514 6054 \N \N \N 1118 \N 650 989 2975 1096 3028 4308 3115 \N \N \N \N \N 1911 9442 \N \N \N 1.31000 HMDB40016 \N \N (448.2541, 1000.3107)(448.74927, 504.57428)(449.25955, 904.91583) C25 H54 N O P4 6270 2984 6149 \N 2006 1375 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4956 \N \N \N 4.09694 \N \N \N (509.32303, 798.205)(510.32532, 230.12) C27 H59 N14 O2 3731 1333 3341 6135 6080 5886 3837 4063 3925 1530 \N 1317 4841 4395 2258 2493 2806 3417 2220 3582 \N \N \N \N \N \N \N \N \N 1642 6416 \N 3009 2707 3420 \N \N \N 6225 423 \N \N 2.66600 \N \N \N (612.50256, 625.7873)(613.501, 224.36151) C14 H27 P \N \N \N \N \N \N \N \N 3774 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5274 \N 3.29395 \N \N \N (227.196, 1590.435)(228.19464, 347.175)(209.1865, 591.2) C28 H59 N2 O2 1489 \N 3468 \N \N \N 6556 \N 4351 \N \N \N 3097 3711 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 854 \N \N \N \N \N \N \N \N 5.69698 \N \N \N (456.4587, 1186.283)(438.45435, 1053.663)(439.4565, 299.3029) Longamide \N \N \N \N \N \N 1314 \N \N 4502 5450 3934 \N 3736 \N \N \N \N 3041 5056 \N \N \N \N \N \N \N 1492 \N 990 \N 511 \N \N \N \N \N \N 1996 \N \N \N 6.28201 HMDB38842 \N \N (452.48056, 552.94)(453.47473, 202.16002) C39 H76 N2 O P2 \N \N 2271 \N \N 6755 \N 2250 \N 3909 \N 3776 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6240 \N \N \N 6.83900 \N \N \N (651.5471, 529.18835)(652.5609, 256.27164) C18 H14 N7 O7 P3 \N 3729 \N \N \N \N 5202 4314 4159 \N 1670 \N \N \N \N \N \N \N \N \N 748 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 8200 \N \N \N \N \N 1.31699 \N \N \N (267.5156, 2213.723)(268.00977, 506.4272) C9 H17 N2 P3 5755 4019 3686 3968 1336 \N 4364 3027 \N \N 3379 3278 6329 3105 3650 4155 2096 929 5357 7338 2742 1850 \N 3720 3347 \N \N 5883 \N 5376 4747 5856 1905 4398 4105 3625 3574 \N 9729 3805 2333 3480 0.79100 \N \N \N (247.06699, 1544.2716)(248.07043, 158.55617) 4-methyl-hexadecanoic acid \N \N 3804 \N \N \N \N \N \N \N 3858 \N \N \N \N 3396 \N \N 90454 120166 \N \N \N \N \N \N 12736 12322 11747 \N \N \N \N \N \N \N \N \N 10200 \N \N \N 3.77803 \N \N LMFA01020198 (271.26196, 3219.958)(272.2638, 651.9256)(273.26233, 179.06001)(288.2873, 740.07446)(289.2871, 260.745)(293.2402, 1539.9773)(294.24252, 289.93427) Dihydro-7-Desacetyldeoxygedunin Esi+ 1.6690047 \N \N \N \N \N \N \N \N 3848 \N \N \N \N \N \N 6419 \N 4133 14496 11294 \N \N \N 2704 \N \N \N \N 5456 \N 7383 \N \N 3633 \N \N \N \N \N 2707 \N \N 1.66900 \N \N \N (427.24854, 1156.4259)(428.25568, 300.616)(409.2379, 888.64215) C47 H44 Cl3 N21 O28 P4 \N \N \N 3985 \N 3726 \N \N \N \N \N \N \N \N \N 171286 174991 160504 86559 54482 155976 165206 160317 179944 173653 157793 173948 76318 165108 147840 150432 163536 164450 157259 152633 162409 158805 179384 87985 186673 167139 159791 6.15298 \N \N \N (790.59863, 3058.1301)(791.08386, 2566.5874)(791.58203, 1513.5612)(792.0503, 495.92276)(1580.1019, 271.93826)(1581.1002, 185.65414)(1597.1019, 208.95654) Tetradec-2-enal 5872 \N \N 5900 3747 4679 3110 2332 2601 3641 1909 2740 5059 5059 \N \N \N 1343 3689 5682 \N \N \N 2707 \N 2780 \N 2580 1660 14000 14252 2689 1775 \N 1955 \N 1813 \N \N 1779 \N 2020 1.75300 HMDB32525 \N \N (211.20412, 1051.3685)(212.20433, 155.54445) GlcCer(d14:1(4E)/22:0(2OH)) 2849 \N 3318 3225 3510 3786 4374 3771 3965 3927 4738 4363 5267 4631 2709 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7.61097 \N \N \N (744.60547, 640.22424)(745.6055, 348.08002) C25 H48 N15 4071 1104 4571 \N \N \N 3310 3762 5764 \N \N \N 4349 5812 2283 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2.40599 \N \N \N (559.4307, 673.12)(560.42816, 276.66443) C6 H17 N2 O2 \N \N \N \N \N \N \N \N \N 3893 \N \N \N \N \N \N \N 14108 \N \N \N \N \N 9905 \N \N \N \N \N 8934 \N 10227 \N \N \N \N \N \N \N 4909 11432 \N 1.35099 \N \N \N (299.2633, 80.26)(337.21353, 1492.8401)(150.13332, 627.3657)(151.14133, 148.99715) Mestranol \N \N \N 3898 \N \N \N \N \N \N \N \N \N \N \N 6864 4564 5996 8869 14223 \N \N \N \N \N \N 5005 8268 5418 9742 11164 10359 \N \N \N \N \N \N 46721 5807 5025 5465 0.46900 HMDB15446 C07618 \N (311.19858, 478.4761)(312.1998, 130.04666)(328.23016, 881.5737)(329.2275, 155.63625)(333.18634, 1694.8837)(334.18787, 370.06882) C28 H55 N3 1562 \N 1982 \N \N \N 5664 5010 5272 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2.18999 \N \N \N (434.44208, 810.138)(435.43994, 227.01201) C25 H50 N2 \N \N \N 8569 8836 8475 \N 709 1818 2721 2714 2433 2358 \N 469 \N \N \N \N 1906 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1986 \N \N \N 5.87999 \N \N \N (379.40283, 772.1692)(380.40207, 234.35417) Esi+ 3.2750072 \N \N \N 4991 4346 5236 \N \N 4225 \N \N \N \N \N 779 1095 \N 985 3930 5326 \N 428 \N \N \N 1115 \N \N \N 869 \N 588 \N 421 \N \N 993 \N 5827 \N 456 \N 3.27501 \N \N \N (393.4685, 687.2353)(394.46948, 144.64706) C15 H5 Cl2 N3 O P4 S4 5407 \N 4522 2037 2481 2619 5551 5760 5081 4472 5027 \N 3999 2830 1222 \N \N \N 1856 \N \N \N \N \N \N \N 575 \N 1447 2132 \N \N 1341 868 1011 \N \N \N 2347 \N \N \N 6.60299 \N \N \N (565.77155, 236.36385)(587.75714, 510.22336)(588.7609, 223.06525) PC(16:0/9:0(CHO)) \N \N \N \N \N \N \N \N \N 3857 4360 \N 3576 \N \N 9153 9643 11803 3488 \N \N \N \N \N \N \N 6437 11002 7846 \N \N \N \N \N \N \N \N \N 4301 \N \N \N 1.95901 \N \N LMGP20010008 (650.4379, 718.92)(651.4341, 331.83087)(672.42114, 178.60628) C23 H51 N4 Esi+ 2.5519974 \N \N 3611 \N \N 2544 4497 3695 \N 5421 \N 5475 3360 \N 2882 \N \N \N \N 6905 \N \N \N \N \N \N \N \N \N \N \N 1717 \N \N \N \N \N \N \N \N \N \N 2.55200 \N \N \N (384.4151, 713.293)(385.4156, 230.972) C31 H48 N28 O9 P4 S 3553 \N 3223 5546 6466 5508 \N \N \N \N \N \N 1483 1788 \N \N 860 \N 6251 7929 \N \N \N \N \N \N \N 3796 \N 1883 2925 2367 \N \N \N \N 972 976 14963 \N \N \N 1.31500 \N \N \N (557.1457, 713.54376)(557.633, 144.09)(1113.2903, 928.6512)(1114.2941, 352.47293) C30 H48 N6 O2 4338 \N \N \N \N \N \N \N \N 3349 4781 \N 4077 3162 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 368 \N \N \N \N 2.50100 \N \N \N (525.3858, 622.5283)(526.4039, 321.34) Esi+ 1.0369953 \N \N \N \N \N 3405 \N 3947 \N 4640 \N 3787 \N \N \N \N \N \N \N 9243 \N \N \N 2607 3094 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.03700 \N \N \N (290.36993, 1685.7627)(290.87582, 327.9686) C58 H76 N9 O7 3403 \N 3745 \N \N \N 4370 3886 4011 4311 4920 3843 5685 2654 2581 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4.66801 \N \N \N (1011.59393, 575.8227)(1012.5986, 363.38)(1013.6008, 140.00182) C37 H40 N7 O2 P2 \N \N \N \N \N \N 4694 3023 4619 \N \N \N 3460 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3893 757 1316 \N \N \N \N \N 1953 \N \N \N \N 2025 1.25700 \N \N \N (677.2792, 560.80444)(678.28564, 273.50555) C13 H27 N4 3959 \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2212 2449 2548 15286 24732 1966 1896 2126 2626 \N 2646 1947 3101 2206 1981 2057 1888 3246 3273 4028 2910 3299 3079 31800 \N 1619 1666 0.44700 \N \N \N (240.22987, 1799.0135)(241.23558, 221.20999) C23 H51 N14 \N \N \N 5599 5545 4518 3487 3360 3872 \N 1743 \N 3883 3699 \N 2354 \N 3189 \N \N \N \N \N \N \N \N \N \N \N \N 3723 \N \N \N 2781 \N \N \N \N \N 374 \N 2.80000 \N \N \N (524.44977, 612.4779)(525.4517, 206.36145) Spergualin \N \N 2871 3887 \N \N \N \N \N \N \N \N \N 5152 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2.23702 \N C16747 \N (404.29654, 913.26)(405.2926, 440.69003) C29 H63 N16 O2 P \N \N \N \N \N \N \N \N \N \N \N \N \N 3972 \N \N \N \N 3801 \N \N \N \N 3311 \N 3391 \N \N \N 34819 37897 2447 \N \N \N \N \N \N 5032 \N \N \N 2.27001 \N \N \N (350.26108, 2283.0425)(350.7601, 960.66) C20 H46 N5 Esi+ 3.6490076 1285 \N 2913 \N 3033 2685 4980 5143 \N 5139 5209 5686 4030 3604 \N \N \N 1014 3194 4364 \N \N \N \N \N \N \N 2866 \N 1410 \N \N \N \N \N \N \N \N 2566 \N \N \N 3.64901 \N \N \N (357.38034, 1113.1387)(358.3797, 199.77177) PI(O-20:0/13:0) \N \N \N \N \N \N \N \N \N \N 4509 4525 \N \N 2924 \N \N \N 15657 19731 \N \N \N \N \N \N \N 8430 4871 \N \N \N \N \N \N \N 1781 \N 10861 \N \N \N 0.99601 \N \N LMGP06020043 (811.56775, 2308.639)(812.5655, 1334.9423)(813.56635, 374.53375) C51 H102 N13 O2 P4 4940 2927 4765 4236 3659 3667 4576 4421 4921 3880 3850 3549 3782 3338 3289 2159 2206 2244 1150 \N 1796 1921 1671 1963 2024 2168 1838 2035 1931 1578 1646 1808 1589 1815 1954 1905 1567 1330 662 1484 1790 1567 1.03200 \N \N \N (1053.7302, 535.20404)(1054.7346, 346.5288) C47 H32 N20 O26 P4 4857 \N 4838 1116 1388 \N 4532 4569 4200 4325 4661 4635 4165 4581 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.32600 \N \N \N (1417.0819, 769.66254)(1418.0865, 317.73752) C46 H93 N4 O4 3240 \N 3111 \N \N \N 4612 4353 2698 4653 5091 4894 4298 4871 2088 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 8.29995 \N \N \N (766.7272, 421.84818)(767.72955, 272.26907) C36 H75 N2 S 1951 2520 \N \N \N \N 2610 6639 5203 \N 5842 5472 \N 1899 \N \N \N \N \N \N \N 452 \N \N \N \N \N \N 547 \N \N 1256 \N \N 643 \N \N \N \N \N \N \N 6.06599 \N \N \N (568.57513, 606.57245)(569.5758, 280.22333)(570.5701, 195.82335) C31 H41 N P 3928 \N \N \N \N \N 2700 2084 \N 5668 6168 5042 \N 4665 1908 \N \N \N 521 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.88405 \N \N \N (459.3047, 739.4011)(460.30893, 266.39114) C50 H60 N10 O \N \N \N \N \N \N 4041 \N 3623 3779 3921 4181 4598 4140 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3817 \N \N \N \N \N \N 9809 \N \N 6.17299 \N \N \N (409.24762, 1010.92426)(409.7462, 902.9315)(410.25412, 538.26715)(817.50024, 1047.235)(818.5143, 751.22) C29 H56 N12 P \N \N \N \N \N \N 5642 \N 4788 \N 1754 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.29200 \N \N \N (604.45905, 1646.1566)(605.45245, 602.0667) C36 H74 N17 O3 2524 \N 2515 8249 7717 6503 \N \N \N 3370 3992 4422 2939 1680 922 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 951 \N \N \N 2.51701 \N \N \N (793.62335, 714.0933)(794.62494, 354.38748) C48 H97 N11 O3 P 4312 2543 4558 5042 4385 4511 4660 4303 4139 3426 4102 3994 4452 4272 2572 932 \N 1386 861 2496 \N \N 551 997 \N \N 1440 \N \N 861 \N 1032 \N \N \N 1368 \N 989 \N 1268 1084 \N 3.19300 \N \N \N (929.7401, 393.38828)(930.74396, 204.285) C37 H75 N14 \N 938 7430 \N 4278 \N \N 4470 \N \N 3039 2482 6654 5313 2202 \N \N \N \N \N \N \N 352 1348 1197 2001 \N 1210 369 8929 7919 \N \N \N 558 \N \N \N \N \N \N \N 7.18692 \N \N \N (716.6381, 479.2583)(717.63837, 259.1389) C33 H64 N13 O2 P3 4251 6750 4092 \N \N \N 4104 5834 2193 \N 4772 2799 \N 1606 4510 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.08399 \N \N \N (768.4604, 662.39197)(769.4608, 297.19696) C28 H44 \N \N \N 4096 \N \N \N \N \N \N \N \N \N \N \N 4699 9381 5980 16291 \N 5867 5406 5319 6552 7701 5021 12839 14799 9856 9137 10773 12796 10052 10201 9648 10925 16740 12967 40411 8106 7114 8456 4.67702 \N \N \N (381.3488, 1305.3245)(382.3551, 442.8871) 35-aminobacteriohopane-31,32,33,34-tetrol \N \N 2071 4643 3582 3725 \N \N \N \N 1763 \N 7148 7301 2679 \N \N 1324 4431 4358 \N \N \N \N \N \N 981 3206 2139 \N \N \N \N 917 \N \N \N \N 7372 \N \N \N 2.02301 \N \N LMPR04000007 (562.4801, 512.29065)(563.4792, 191.83688) PS(O-20:0/15:0) \N \N \N \N \N \N \N \N \N \N \N 4118 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.10014 \N \N LMGP03020045 (764.5781, 1366.54)(765.5727, 793.37)(766.5675, 293.2) C41 H85 N3 O2 P \N \N \N 5398 5644 6695 3249 2822 2900 \N 2171 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.34501 \N \N \N (683.6479, 673.6657)(684.64386, 252.80858) Dihydro-7-Desacetyldeoxygedunin 1240 1589 \N \N \N 1114 \N \N \N 9167 11384 7133 1862 949 2713 6024 4651 9950 20123 16101 4468 2695 2176 4090 3581 10087 \N 10620 6295 11079 14440 15657 \N 3167 \N \N \N 7573 7600 8007 3408 \N 1.30600 \N \N \N (427.24774, 1712.7058)(428.25537, 547.786)(409.2392, 394.87473) 4,4'-(Diphenylethenylidene)bis[N,N-dimethylbenzenamine] 3733 \N 4529 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 9259 17251 7467 12061 7077 8298 \N \N \N 10366 7591 \N \N 14032 \N \N 6984 \N 19365 \N 20802 \N 22479 \N 0.97900 \N C15021 \N (419.25015, 1191.4467)(420.2522, 416.89664)(421.2434, 385.65665)(441.2289, 1230.3253)(442.23416, 351.24136) 2-Hydroxypropyl 2-isopropyl-5-methylcyclohexyl carbonate \N \N \N 7411 4032 \N 5701 4776 4013 \N 1235 3973 4440 4349 1384 \N \N \N \N 4464 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3.28402 HMDB59946 \N \N (259.19058, 1147.8456)(260.1888, 298.38727) C32 H38 N8 O3 P3 \N \N \N 2505 2197 2309 6066 6156 5633 \N \N \N \N \N \N \N \N \N 5113 4875 1383 1434 \N 6093 6640 5754 4812 5495 4812 \N \N \N 4945 4625 3957 4484 3924 5469 5043 \N \N \N 1.04400 \N \N \N (676.23517, 704.29694)(677.23956, 285.88654) C21 H22 Cl N4 O26 P4 S5 \N \N 3870 2762 3387 3470 3438 \N \N 3561 \N \N 6621 6230 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 705 \N \N \N \N \N \N \N \N \N \N \N \N 1.01833 \N \N \N (533.39575, 1046.5466)(533.8861, 217.29556)(534.3943, 589.1311) 5b-Cyprinol sulfate \N \N \N \N \N \N \N \N \N \N \N \N 4169 \N \N 20810 \N \N 19015 \N 14940 9103 12547 9005 13007 11651 \N 17987 13593 10941 \N 15071 15747 10180 15233 \N 6030 9756 20067 7161 \N 22073 1.04501 HMDB06888 C05468 \N (534.50696, 433.93713)(535.51196, 1142.204)(536.5132, 521.0614)(537.38226, 994.6085)(538.38574, 407.159)(539.3218, 415.80118)(555.29834, 813.81757)(556.30054, 268.69666) C17 H44 Cl N12 O4 P S2 8668 \N \N 3373 \N 4451 \N \N 5228 \N 1842 \N 1740 3973 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.36100 \N \N \N (306.13138, 1186.2971)(306.62616, 413.27286)(307.12613, 675.4128) C20 H43 Cl O P2 S2 4676 2839 4008 \N 1838 \N 6354 5747 6367 4539 1754 4305 \N \N 3734 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 0.79699 \N \N \N (461.19736, 756.7109)(462.20203, 216.15639)(463.19952, 387.2418)(478.21506, 733.6167) PE(14:0/20:3(5Z,8Z,11Z)) Esi+ 4.946006 \N \N \N \N 3145 \N \N \N \N \N \N 2704 6742 \N \N 3672 32555 \N 18771 24714 29890 31460 26037 21891 \N 37039 10608 18105 11312 5017 29862 32711 \N 23293 5631 17495 27377 3440 46747 19438 16799 19252 4.94601 HMDB08836 C00350 \N (714.50555, 1339.454)(715.5034, 629.11444)(736.4913, 314.52496) C41 H86 N23 5552 \N 5590 4019 4934 3949 4035 4947 3449 2798 3691 3112 4652 3838 \N \N \N \N 967 1080 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1598 \N \N 335 3.26400 \N \N \N (901.75, 520.71466)(902.7524, 308.47647)(923.7271, 309.82428) DG(18:2(9Z,12Z)/15:0/0:0) 4564 \N 5184 \N 4547 4586 \N 3716 \N 4563 \N \N \N \N 2410 3577 3306 \N 6456 6372 \N 1578 \N 3158 \N 2576 3026 3322 \N 4376 5515 3806 \N 3349 3166 \N 2548 2030 \N \N \N \N 6.52997 HMDB07242 \N \N (579.4946, 638.14264)(580.50116, 202.89214) C37 H62 N16 O P3 4964 5124 4581 \N \N \N 3860 5560 4200 \N 1352 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.07795 \N \N \N (840.45734, 558.10004)(841.46466, 243.47859) C52 H96 N16 O 3564 2147 3723 8447 8926 7542 3096 2925 2991 2881 3218 2944 4109 2854 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 432 \N \N \N \N \N \N \N \N \N 6.10696 \N \N \N (961.8025, 602.736)(962.8036, 388.2726)(963.80585, 122.18335) C43 H80 N2 O2 P 5815 1434 4914 4254 3872 \N 2792 \N \N \N \N \N 6177 6299 2676 248 \N \N \N \N \N \N \N \N 2261 1121 \N \N \N 9178 10609 \N \N \N \N \N \N \N \N \N \N \N 6.77392 \N \N \N (688.60516, 545.22076)(689.605, 308.9478) 7-Pentacosanone \N \N 666 \N \N \N \N \N \N 3483 \N \N 8630 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.20891 HMDB40907 \N \N (733.7881, 867.89996)(734.29865, 135.59334) C49 H82 N14 O P4 4145 \N 4153 2905 2947 2907 5181 4855 4988 4852 4878 4736 5666 4800 2851 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4.08100 \N \N \N (1007.58215, 569.06354)(1008.5858, 360.85428) C37 H69 N16 O2 P4 2934 2361 3864 \N \N \N \N \N 3413 5494 5638 5617 5726 3081 4675 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.26095 \N \N \N (894.48083, 713.223)(895.4884, 311.55298) Xestoaminol C Esi+ 1.0900075 \N \N \N \N \N \N \N \N \N \N 4287 \N \N \N \N 2518 2627 2898 \N \N \N 1321 \N \N 660 \N 11649 13736 10561 977 \N \N 10604 10817 10146 \N 803 \N 90364 \N \N \N 1.09001 \N \N LMSP01080033 (230.24551, 3629.8428)(231.24539, 648.21735)(252.1807, 178.78) C17 H37 Cl N8 O S2 \N \N \N \N 7298 \N \N \N \N \N 1292 \N \N \N \N \N \N 1909 \N \N \N \N \N \N 3254 1587 \N 3660 3451 3924 \N 5136 \N \N 2584 4063 3703 3644 \N \N \N \N 1.31401 \N \N \N (468.2115, 447.3146)(469.22928, 963.9184) C17 H35 N4 \N \N 1050 \N 731 \N \N \N \N 6518 6495 6269 4727 \N \N \N \N 4972 \N \N \N \N \N \N \N \N \N \N \N \N 2250 1296 519 \N 635 \N 2075 \N 13653 \N \N \N 3.72600 \N \N \N (296.29437, 765.99457)(297.29382, 165.72153) C53 H88 O P2 \N \N \N 4622 \N 4720 \N \N \N \N 3553 \N \N \N \N \N \N \N 5022 6259 \N \N \N \N \N \N \N 2680 1458 \N \N \N \N \N \N \N \N \N 11498 \N \N \N 2.45401 \N \N \N (803.63806, 867.8075)(804.6435, 500.53622)(805.6457, 148.04858) C7 H18 O2 P2 5691 3625 \N \N \N \N \N \N 3528 4729 \N \N 3983 \N \N \N \N \N 7752 7633 \N \N \N \N \N \N \N 2692 2190 \N \N \N \N \N 629 \N \N \N \N \N \N \N 1.19499 \N \N \N (197.08664, 1589.25)(198.09053, 113.632) C8 H14 N3 O4 Esi+ 0.57600164 \N \N \N 3761 4905 4272 \N \N \N \N \N \N \N \N \N 6574 \N \N \N \N \N \N 37873 \N \N \N \N \N 7379 \N \N \N \N \N \N \N \N \N \N \N \N \N 0.57600 \N \N \N (217.10521, 2796.1982)(218.1068, 235.43)(219.11441, 117.865)(234.1373, 388.0775)(239.0953, 1850.6675)(240.09766, 52.590004) C33 H61 O2 P 3988 \N 4769 2572 \N 3793 4968 4609 4151 3364 4698 4526 6063 5849 3043 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.96698 \N \N \N (521.4477, 622.51227)(522.45154, 260.47464) C38 H50 O P4 \N 2385 6851 \N \N \N 5022 3502 \N 4281 \N 5955 \N 3753 2955 \N \N \N \N 5059 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2149 \N \N 1.35200 \N \N \N (647.2883, 1035.882)(648.294, 403.64398) PE(18:3(9Z,12Z,15Z)/15:0) \N \N \N 6150 5398 5025 \N \N \N \N \N \N \N 4856 266 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7.17095 HMDB09153 C00350 \N (700.4946, 695.57196)(701.5055, 343.494) C30 H37 N2 P \N \N 4530 \N \N \N \N \N 4444 \N 678 \N \N 1257 10803 \N \N \N \N 2981 \N \N \N \N \N \N \N \N \N \N 1422 \N \N 740 \N 2845 \N \N \N \N 3615 \N 3.81702 \N \N \N (457.27597, 703.97107)(458.27872, 243.13101) C20 H40 N4 O3 P2 3119 \N 3521 5685 \N 5197 5029 3416 4392 4831 6364 4886 4475 3519 2214 \N \N \N 5510 8267 \N \N \N \N \N \N \N \N \N 5228 4957 \N \N \N \N \N \N \N 5439 \N 3524 \N 1.75600 \N \N \N (447.26474, 1112.9078)(448.2709, 260.40524) C40 H65 N O3 P S 6054 1184 4958 2007 \N \N \N 4735 4856 5389 4721 4939 4759 \N \N 1934 \N 2607 8783 13207 1185 \N \N 1267 1413 1155 3003 5126 \N \N \N \N \N 1929 2380 \N \N 1413 20136 \N \N 1495 2.05700 \N \N \N (671.44977, 883.83124)(672.4557, 387.9964)(673.45264, 134.46555) C28 H56 N19 O3 \N \N \N 5784 5402 2134 \N \N \N \N \N 4164 \N \N \N 1044 \N 1335 \N \N \N \N \N \N \N 1702 2482 4382 2829 \N 2709 \N 1404 \N \N \N \N \N 14112 3509 2536 2264 1.72501 \N \N \N (707.4894, 587.0144)(708.49023, 247.19875) Phosphoric acid \N 5462 \N 2492 \N 2916 \N \N \N \N \N \N \N \N 6631 17014 16944 16938 73452 86952 9084 9695 8889 9332 9100 8213 30748 39405 30811 21536 22992 8336 15659 16266 17265 13058 13369 13873 55769 13438 12708 12454 0.34100 HMDB02142 C00009 \N (294.93808, 7114.4424)(295.9437, 369.7219)(296.9457, 179.31648) C37 H69 N2 O2 \N \N \N 4564 4690 3940 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 672 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7.00095 \N \N \N (574.5475, 642.86)(575.5383, 338.87) C44 H87 N14 O2 \N \N \N 4608 4431 4157 \N \N \N \N \N \N \N \N \N 1200 1346 2569 3389 1857 1599 847 973 \N \N \N 3713 6767 4601 16332 18407 15581 \N 1576 2267 2316 1909 1604 \N 1500 2211 2818 8.79883 \N \N \N (844.7221, 541.8228)(845.72156, 294.74442) Esi+ 2.576007 3564 \N \N 5130 4808 5629 \N \N \N \N 2955 \N \N \N \N \N \N \N 4047 5330 \N \N \N \N \N \N \N 3678 \N \N \N \N \N \N \N \N \N \N 5980 \N \N \N 2.57601 \N \N \N (382.43835, 706.6267)(383.43924, 217.09445) Sucralose 6567 2318 5827 1052 \N \N 5962 6225 5285 3924 4456 4148 4599 4405 2744 1018 \N 1462 \N \N 534 1094 \N 1388 1099 1055 \N 1011 807 790 945 \N 1643 1532 1340 \N 746 1193 \N 1321 1187 \N 6.05398 HMDB31554 C12285 \N (1211.0171, 395.41354)(1212.0225, 249.7371) C41 H47 O 4953 5009 3716 \N 4931 \N 4083 3079 \N 2789 4931 4583 6264 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.01499 \N \N \N (556.37134, 569.574)(557.376, 313.399) C40 H78 N2 O3 S2 \N \N 4102 3997 4883 3674 3515 4878 4160 4125 4710 4349 6567 5789 2981 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7.60998 \N \N \N (699.5519, 809.5915)(700.55914, 381.09998)(701.558, 197.9277) C39 H2 O10 P4 \N \N \N 4441 \N \N \N \N \N \N \N \N \N \N \N 42593 45375 42390 67141 69392 42168 40144 33983 48982 29515 34643 78744 68691 64527 33767 29403 36811 37843 40081 33674 35952 37141 40756 47536 42664 32207 40990 5.50000 \N \N \N (754.8677, 2513.119)(755.8726, 1488.8496) C38 H61 N15 O P3 4144 1842 4266 1686 \N 1224 3654 3339 4036 7123 7330 7644 5959 5808 4135 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3.55399 \N \N \N (837.44696, 615.86365)(838.45166, 329.37067) PG(O-20:0/18:0) \N \N \N 2321 1816 6241 \N \N \N 5706 7153 5170 6466 3198 1924 2169 2344 3313 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 14056 \N \N \N 2.69801 \N \N LMGP04020051 (793.62683, 872.9238)(794.62946, 420.55774)(795.62897, 120.01375) Esi+ 0.9960026 \N \N \N \N \N \N \N \N 1723 \N 7028 5636 3390 \N \N 967 \N \N 58022 74069 \N \N \N \N \N \N 13436 23329 14849 7363 8112 6248 \N \N \N 2244 1859 \N 51712 4207 3567 2793 0.99600 \N \N \N (751.8479, 3773.0254)(752.8553, 3277.9934)(768.8784, 1084.4509)(769.882, 682.38) C49 H101 N4 O2 P3 \N \N \N 4949 6174 6440 2847 2479 3795 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 9.51712 \N \N \N (871.71906, 507.47668)(872.72565, 311.52) C25 H55 N14 O \N \N 3489 6315 6295 6989 3647 \N 4107 1399 \N \N 4736 4435 3098 2920 3015 3840 2357 \N \N \N \N \N \N \N \N \N \N \N 5431 1299 2668 2763 3972 \N \N \N 6031 \N \N \N 2.72700 \N \N \N (568.4769, 675.7765)(569.4745, 193.8815) C57 H75 N26 O21 \N \N \N \N 4462 \N \N \N \N \N \N \N \N \N \N 21275 22385 26413 39225 37100 16169 14779 17085 15833 18874 19556 33595 41221 34978 17750 19231 17008 17730 18729 19851 16534 14672 14806 31956 15793 18831 19437 5.43000 \N \N \N (1460.5674, 869.9954)(1461.5692, 587.1082)(1462.571, 280.31036)(1482.564, 286.6141) C38 H48 N4 P2 4695 1612 4971 1812 2132 2179 5953 5423 6250 5024 5342 5419 6345 6201 3743 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.00897 \N \N \N (623.34296, 677.2013)(624.34393, 326.22263) C16 H37 N8 O3 P3 4644 2358 5450 6566 6773 \N 3641 3275 \N 4114 4867 4508 5332 3682 3045 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2.27800 \N \N \N (483.22675, 777.9884)(484.23093, 155.94) Pipobroman 5758 5060 4449 \N \N \N 4559 4798 6331 3456 3182 3582 \N \N 3740 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.72798 HMDB14381 C07362 \N (1062.8975, 518.173)(1063.9016, 348.20398) C36 H46 N9 P4 5007 1743 5328 2706 3326 2580 4558 4513 \N 5621 5413 5500 6616 6316 3723 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.78098 \N \N \N (729.2901, 662.97424)(730.29456, 316.90573) C38 H68 N2 O2 P4 3874 \N 4977 3978 3163 \N 3718 3441 3807 5819 6443 6930 5093 4833 2497 \N \N \N 3717 6271 \N \N \N \N 1234 \N 1268 2607 \N 1683 2228 \N \N \N \N \N \N \N 6925 \N \N \N 1.99300 \N \N \N (691.41907, 543.0609)(692.4255, 244.63142) C32 H39 N O2 P3 5069 2134 4735 1510 2401 1935 6280 7012 4916 5722 4972 5640 4954 5857 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.77796 \N \N \N (563.2266, 817.0142)(564.2294, 311.09857) C15 H31 N4 \N 1615 \N \N \N \N \N \N \N \N 9865 \N \N \N 2074 7359 \N 7565 \N 2141 \N \N \N \N \N \N \N \N \N \N 4220 1188 \N \N \N \N \N \N 19732 \N \N \N 3.73099 \N \N \N (268.26273, 1115.1713)(269.26315, 246.3811) 17-phenyl trinor Prostaglandin F2? cyclopropyl amide 3388 \N 6969 1157 \N \N \N \N 2087 \N 6440 \N 7107 \N \N \N \N \N \N 4046 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2.47200 \N \N \N (428.27997, 1134.6643)(429.29126, 511.6028) C42 H75 N19 O P3 5626 2683 5217 \N \N \N 6594 6471 5688 4170 4168 3973 4711 1389 3746 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.28298 \N \N \N (955.5683, 585.8267)(956.5727, 372.98584) Esi+ 3.916992 6039 \N \N \N \N \N 3651 \N 4171 3639 3345 \N 5190 5772 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3.91699 \N \N \N (374.37103, 966.1471)(375.37158, 136.14429)(376.36752, 336.2) PS(19:0/0:0) 6046 2872 5974 3930 3870 4654 4643 4466 \N 4396 4259 \N 4964 \N \N \N \N \N 6236 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.22199 \N \N LMGP03050028 (540.33014, 168.92099)(562.31616, 656.245)(563.32416, 334.91498) C14 H39 N10 \N \N 4176 \N \N \N 2953 \N \N 5677 4646 4454 5023 4960 \N \N \N 1613 1428 5010 \N \N \N 855 \N 370 \N \N \N 1153 \N 1889 \N \N \N \N \N \N 5073 1265 1326 \N 2.41100 \N \N \N (348.34183, 1068.7896)(349.33997, 235.37529) C21 H45 N Esi+ 1.5350022 3831 \N 4670 \N \N \N \N \N \N 4767 6602 6238 3564 3416 3421 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 9093 1507 \N 1941 1.53500 \N \N \N (312.36008, 873.19275)(313.3619, 203.95184) OH-Spheroidenone 2521 \N 3162 8566 9290 9354 3597 2641 2976 2248 2055 2756 6044 5547 3147 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1938 1706 \N \N \N \N \N \N \N \N \N \N 3.45100 \N \N LMPR01070151 (601.46375, 647.5875)(602.46655, 225.24875) C9 H18 N S 4738 \N \N \N \N \N \N \N \N 1732 \N \N 7283 \N \N \N \N \N 23283 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 0.53999 \N \N \N (195.10783, 2237.895)(196.11357, 428.6875)(197.10382, 408.7425) C39 H65 5274 \N 5290 2491 3085 3245 4473 5277 5255 5113 5053 4069 5462 5691 \N \N \N \N \N \N 566 984 \N \N \N \N \N 1612 1491 \N \N 853 \N 1316 \N \N 747 \N \N 872 \N 877 5.64099 \N \N \N (534.5195, 598.80414)(535.5175, 289.29004) C17 H39 N4 Esi+ 5.0100055 6043 \N 4896 \N \N \N 2821 \N \N 5123 4476 \N 4314 \N \N \N \N \N 6306 7452 \N \N \N \N \N \N 2792 \N 3004 \N \N \N \N \N \N \N \N 534 3515 \N \N \N 5.01001 \N \N \N (300.32336, 1169.6617)(301.32364, 242.40584) Bis(4'-chlorophenyl)methane \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4645 107228 117455 139471 \N \N 103369 105753 98407 120989 110737 110483 \N \N \N 83433 101046 83824 71776 110199 118576 98665 80967 104385 292306 106644 120890 107311 5.47300 \N C06641 \N (731.03864, 3432.1812)(732.0412, 737.3522)(733.0423, 3983.7598)(734.0517, 1750.2418) C46 H93 N6 O P3 4624 2944 4467 6332 6794 5767 5513 6252 6366 3433 2023 \N 4078 3370 3086 \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1259 \N \N \N \N \N \N \N \N \N \N \N \N 2.93698 \N \N \N (839.66974, 517.89264)(840.67395, 283.346) C42 H66 N2 P \N \N \N \N \N \N 4918 4442 4604 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 459 \N \N \N \N \N 736 \N 5.97999 \N \N \N (630.5039, 532.106)(631.50757, 279.094) C36 H77 N3 O3 7955 3229 8240 \N \N \N 3151 4453 3567 3794 3790 3743 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 8.48201 \N \N \N (600.60474, 614.42114)(601.6063, 309.6711) PA(O-20:0/16:0) \N \N \N \N \N \N 4026 3932 4767 3869 5230 6164 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.00199 \N \N LMGP10020072 (691.56866, 620.1617)(692.5716, 253.745) C13 H5 N4 O15 P3 2580 \N \N \N \N 2513 \N 13523 \N \N 4440 3483 4336 \N 1786 \N \N 303 \N \N \N \N \N \N \N \N 339 \N \N \N 2972 \N 866 \N \N \N \N \N 5463 \N \N \N 2.52302 \N \N \N (550.90375, 542.6408)(551.90564, 102.36166) C37 H77 N22 P \N \N \N 5700 6236 4979 3491 4305 3308 \N \N \N \N \N \N \N 2198 2331 \N \N 977 838 \N 3658 2723 2865 \N 891 \N \N \N \N \N \N 1581 1740 \N \N \N 1213 \N 474 8.29192 \N \N \N (861.6531, 451.56946)(862.65173, 251.38054) C60 H9 N2 O17 P2 S \N \N \N 5836 \N 6278 6197 5818 5510 1491 \N 1561 \N \N \N \N 3744 3798 \N \N \N \N 384 2689 2925 3899 \N \N \N \N \N \N 1502 1716 \N 3105 2934 2785 \N \N \N \N 2.46701 \N \N \N (562.46204, 568.43945)(562.9737, 362.1378)(563.46356, 186.62943) LysoPC(15:0) Esi+ 1.1290057 \N \N \N \N \N \N 6013 \N 3387 \N \N \N \N \N \N 2543 \N \N 8061 16941 \N 4030 5485 \N 8314 \N 12006 \N 4180 \N 14312 8996 \N \N 3250 \N \N 12418 \N \N \N \N 1.12901 HMDB10381 C04230 \N (241.66457, 371.67545)(242.1666, 253.39615)(483.03397, 226.97571)(483.3267, 121.69499)(504.3108, 270.68787)(505.3085, 728.50226) (Ñ©-2-Heptanol 2744 \N \N 2992 \N 2555 \N 9535 4223 \N \N 5596 \N 5289 \N \N \N \N 14990 24456 \N \N \N \N \N \N \N 10563 7682 \N \N \N \N \N \N \N 3833 \N 23318 \N \N \N 2.05101 HMDB33908 \N \N (157.11966, 877.52826)(139.1098, 2605.0571)(140.10796, 331.6177) C36 H58 N3 O P 3819 \N \N \N \N \N \N 2695 \N 6134 \N 5399 5325 4904 \N \N \N \N 6523 9689 \N \N \N \N \N \N 2116 2141 2303 2076 2288 1653 607 \N \N \N \N 489 5996 1594 540 953 3.85401 \N \N \N (580.4413, 534.5515)(581.43787, 229.79251) C49 H96 N O P3 946 \N 731 7609 8173 6284 \N 7324 6498 \N 2524 2353 \N \N \N \N 2171 \N \N \N \N 445 \N \N \N \N \N \N \N \N \N \N 954 \N \N 1306 \N \N 1448 \N 387 \N 2.46501 \N \N \N (808.67456, 400.5693)(809.6875, 255.57066) Esi+ 7.211951 \N \N 4768 \N \N \N \N 4022 \N \N 4295 \N 5872 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7.21195 \N \N \N (566.6081, 1029.2474)(567.60675, 656.8251)(568.59564, 267.78665) C36 H49 N15 P2 2885 \N 2866 \N \N \N 3525 3202 3223 6880 8374 6994 6549 \N 3039 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 992 \N \N \N \N \N \N \N \N \N \N 2.68100 \N \N \N (754.3838, 449.9055)(755.3881, 212.26456) C25 H55 N14 3349 \N 2783 8992 8935 8164 2902 3159 2612 \N 2427 2739 6186 5976 3598 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1519 1336 \N \N \N \N \N \N \N \N \N \N 3.53401 \N \N \N (552.4816, 688.274)(553.47943, 228.00136) Phlorizin \N \N 4483 4159 4187 4562 \N 5206 6473 \N \N 4902 4323 4763 \N \N \N 771 \N \N \N \N \N \N \N \N \N \N \N 1336 \N 532 \N \N \N \N \N \N \N \N \N \N 7.39593 HMDB36634 C01604 \N (911.2441, 608.37506)(912.23413, 320.09833)(913.219, 157.21) C22 H45 O3 \N \N \N \N \N \N \N 5448 \N \N \N 5443 5691 \N 2581 \N \N \N 6095 \N \N \N \N \N \N \N \N \N \N \N 1444 \N \N 1092 \N \N \N \N 6701 \N \N \N 4.61703 \N \N \N (358.34613, 730.66876)(359.3427, 301.53497) C18 H3 N3 O7 P2 S4 \N \N 4251 \N 11454 \N 2502 \N \N \N 2712 5269 \N \N 2620 \N \N \N \N \N \N \N \N \N \N 723 \N \N \N \N \N \N \N 1497 \N \N \N \N \N \N 1662 \N 2.40002 \N \N \N (282.42438, 839.56)(282.91858, 202.02777)(283.42575, 212.47556) C31 H56 N2 S 5229 \N 6610 4045 4139 4018 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.56595 \N \N \N (489.424, 724.306)(490.42847, 367.638) C56 H98 N10 O27 P3 S \N \N \N \N \N 4817 \N \N \N \N \N \N \N \N \N 1015921 1018659 1115047 1809398 1513852 843667 890972 866165 969003 970402 922273 1665597 1857912 1633218 921842 1031545 1036491 1031410 1043691 1080651 968652 911310 992661 2055474 1022729 966425 996984 6.18298 \N \N \N (734.7964, 39820.11)(756.7844, 16198.737)(757.2895, 2072.1685)(757.7884, 7532.666)(1468.5607, 846.32245)(1469.5667, 526.26685)(1470.5795, 350.14175)(1471.5854, 214.50182) C44 H82 N16 P 5508 \N 7124 5898 \N 3599 \N 6289 6278 3978 \N 3150 5333 \N 1035 \N \N \N \N \N \N \N \N \N 332 \N \N \N \N \N \N \N \N \N \N \N \N \N 2042 \N \N \N 6.33798 \N \N \N (866.6724, 554.20416)(867.6739, 342.70914) C33 H57 N4 O2 P 3350 \N 2772 6338 6463 5637 \N 3664 5145 \N \N \N 4640 5434 \N 3729 3768 3654 3268 3773 \N \N \N \N \N 489 \N \N \N \N 5383 1189 4205 4672 \N \N \N \N 8772 885 \N \N 2.72501 \N \N \N (573.4307, 695.849)(574.4287, 288.27762) 2,2,11,13,15,16-hexachloro-docosane-1,14-disulfate \N \N \N \N \N 4833 \N \N \N \N \N \N \N \N \N 13916 14673 \N 42985 \N \N \N 8619 13046 11772 11702 28593 33577 28790 \N 12512 10699 14874 14470 15708 \N \N 10493 45292 5782 11741 \N 5.34900 \N \N LMFA00000019 (1451.045, 783.6886)(1451.541, 524.698)(1452.0442, 650.59894)(1452.5472, 375.19952)(1453.0375, 362.28452)(1453.5522, 130.59334) C47 H66 Cl2 O \N \N 5740 \N 5386 \N \N \N \N \N \N \N \N 5556 2657 \N \N \N \N 11252 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3.31103 \N \N \N (717.45593, 611.8)(718.4615, 276.692)(719.4618, 361.96802)(720.47217, 192.25499)(721.4439, 207.5) C30 H66 N16 S2 7028 \N 5994 6333 5787 6175 4939 4361 4485 3749 4929 3130 4511 4525 1945 5067 3926 5029 8240 11842 \N \N \N 3736 4196 4606 9606 13694 10077 10212 12368 9647 4908 4637 5640 2602 \N 2653 38737 10202 10370 10644 1.52100 \N \N \N (715.50555, 163.36333)(716.5239, 101.94)(732.5453, 724.83264)(733.54486, 276.38995)(734.55347, 226.174)(737.5002, 614.7471)(738.501, 224.51685)(739.4965, 83.750626) ent-16b,19-Kauranediol 19-acetate Esi+ 6.0509562 4532 3785 6464 4310 4663 3664 5818 4705 5896 5290 4052 5100 4793 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.05096 HMDB36801 \N \N (697.5426, 589.79767)(698.5323, 431.20773) C41 H28 N25 O26 P4 5908 \N 5508 1049 1082 \N 5694 6022 5411 5179 5633 6091 5958 4811 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.32600 \N \N \N (1411.0658, 958.215)(1412.0697, 411.78165) Tridecanamide 6811 1860 6228 \N 7735 5443 5380 4202 3523 5272 5348 6427 5577 3599 977 \N \N 2553 4304 5113 \N \N \N \N \N \N 2593 3260 \N 1593 \N 2418 1222 1113 2184 \N 2036 1994 7289 3357 2251 2952 1.40100 \N \N LMFA08010012 (214.21602, 1173.7603)(215.21452, 191.66069)(236.19638, 151.37273) C17 H19 N6 O14 P4 \N \N \N 1405 \N 1571 9036 8332 9274 2293 \N 2328 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1051 \N \N \N \N \N \N \N \N \N \N \N 3.13698 \N \N \N (655.9979, 549.54126)(657.0012, 127.59126) 3-Decaprenyl-4-hydroxy-5-methoxybenzoate 1330 \N \N 11772 11552 10752 1647 1522 \N \N 1963 1669 2124 \N \N 10927 10994 12431 25183 10537 10099 10369 10102 6356 5736 5684 26953 34088 27751 72979 82020 74731 13740 13207 12737 11691 11445 13143 \N 14233 13305 12572 8.79884 HMDB60252 \N \N (849.67456, 1653.5094)(850.67773, 885.7889)(851.6874, 377.12787)(852.6884, 110.11186) C43 H83 N26 P3 5203 2462 5363 1932 2094 2280 7675 8194 6826 5240 6147 5290 7480 4667 3049 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4.60298 \N \N \N (1057.6578, 640.2521)(1058.6615, 432.622) C33 H49 \N \N \N \N \N \N \N \N \N 4874 4987 \N \N \N \N \N \N \N 6668 8759 \N \N \N \N \N \N \N 2589 2011 1650 \N 1114 \N \N \N \N \N \N 2821 \N \N \N 3.32500 \N \N \N (446.3944, 631.14996)(447.38904, 247.90555)(484.3829, 87.17) Meperidine \N \N \N \N \N \N \N \N \N \N \N \N \N 4944 \N \N \N \N \N \N \N \N 15172 \N \N 7120 \N 6061 \N \N \N \N 4524 \N 4209 6289 5584 \N \N 4988 \N 4161 1.31701 HMDB14597 C07128 \N (517.3033, 1150.907)(518.31116, 457.88702)(519.3119, 646.272) PE(14:0/20:3(5Z,8Z,11Z)) \N \N \N \N \N 12048 \N \N \N 1873 \N 2831 7692 3560 1749 17351 35838 37079 53889 62637 31597 14577 14128 16972 19144 18432 38307 45760 35789 33122 \N 34638 16091 18103 14750 11859 26307 12448 57370 16475 16646 17431 4.82602 HMDB08836 C00350 \N (714.5063, 1533.0562)(715.508, 731.405)(716.5124, 254.94482)(736.4897, 693.9748)(737.48346, 398.5589) C39 H79 N13 O 3161 \N 2432 8309 8235 8149 2595 2866 2762 6220 6027 6152 2610 \N \N \N \N \N \N \N \N \N \N \N \N 628 \N \N \N 5386 6052 \N \N \N \N \N \N \N 979 \N \N \N 3.69399 \N \N \N (746.6614, 691.4781)(747.6641, 326.37) C22 H29 Cl N2 \N \N \N \N \N \N \N \N \N \N \N 4972 \N \N \N 13137 \N 11652 19389 18460 \N \N \N \N \N \N \N 11675 9631 3949 \N \N \N \N 6625 \N \N \N \N \N \N \N 1.06001 \N \N \N (357.20837, 2845.3167)(358.213, 803.7299)(359.20953, 995.7221)(339.1859, 152.87) C9 H24 N5 \N 1400 1201 10592 7388 11911 \N 1473 \N \N \N \N \N 2792 3079 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 927 \N 1.02700 \N \N \N (203.21002, 1662.2645)(204.21002, 221.9022) PA(P-16:0/17:1(9Z)) 2768 1123 \N 8131 9584 8077 \N 2797 2995 \N \N \N 6282 5570 2500 \N \N \N \N \N \N \N \N \N \N \N \N \N 649 2547 \N 1963 \N \N \N \N \N \N 1101 \N \N \N 3.37699 \N \N LMGP10030010 (645.4883, 558.61707)(646.49023, 251.94714) Esi+ 2.645973 \N 2681 \N \N \N \N 6274 \N 6001 \N \N 3579 6388 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2.64597 \N \N \N (410.47006, 550.9619)(411.47418, 91.621994) C59 H110 N21 O P3 4858 2555 3679 \N \N \N \N 3367 \N 5410 5024 4599 7550 7665 5240 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.77797 \N \N \N (1222.8485, 593.068)(1223.8561, 450.60602)(1224.8552, 183.515) C26 H55 N4 Esi+ 8.030933 3796 6988 6272 \N 9204 10117 2013 2341 1800 4446 4388 2771 5614 6858 3329 1159 \N \N 7570 5511 \N \N \N \N \N \N 4189 \N 5091 \N \N 2413 \N \N 2524 \N \N \N 10836 2785 2534 \N 8.03093 \N \N \N (424.44922, 797.1076)(425.45016, 247.59247) C23 H44 N2 O S 3910 \N 3744 \N \N 8084 \N \N \N 4708 3583 \N 5985 \N \N 5389 5876 5340 8229 10277 \N \N \N \N \N \N \N 4520 4047 \N \N \N 4722 4553 \N 2070 \N \N 9715 1793 \N \N 3.02501 \N \N \N (397.32675, 1257.0127)(398.329, 295.62222)(399.31976, 110.9375)(379.31778, 157.98001)(419.316, 112.119995) 3-Decaprenyl-4-hydroxy-5-methoxybenzoate Esi+ 8.797855 \N \N \N 11772 11552 10752 1647 1522 2152 \N 1963 1669 2124 \N \N 10927 10994 12431 3232 10537 10099 10369 10102 6356 5736 5684 26577 34088 27751 73481 82635 75362 13740 13207 12737 11691 11445 12900 \N 14233 13305 12572 8.79786 HMDB60252 \N \N (849.6748, 1600.795)(850.6779, 861.0915) C24 H51 N4 5367 1144 4801 \N \N \N \N 2296 3779 7154 7589 7985 6736 5793 2630 \N \N \N \N 3918 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.01396 \N \N \N (396.41873, 796.81665)(397.41577, 208.15082)(418.39438, 288.72668) C52 H60 N5 O13 P2 5620 4650 \N \N \N \N 5630 5260 4849 5221 4822 5056 5247 3618 5443 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.17997 \N \N \N (1025.3735, 633.06635)(1026.382, 337.05002) C34 H49 Cl N5 4783 \N 4813 3560 1989 3890 \N 7366 7790 7434 \N \N \N 3962 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.00599 \N \N \N (563.3801, 662.0488)(564.3759, 289.08444)(565.3633, 289.86572) C40 H88 N12 O P3 1698 \N \N 2912 3325 2648 11345 11137 11312 3434 3613 3180 3451 2812 \N \N \N \N 1871 3320 \N \N \N \N \N 569 \N \N \N 1962 2457 1903 512 \N \N \N \N \N 5791 \N \N \N 1.95800 \N \N \N (846.6496, 511.275)(847.6515, 212.42249) PA(8:0/8:0) 3132 \N 3597 6656 \N 7034 \N \N \N \N \N \N \N \N \N \N \N \N \N 3528 \N \N \N \N \N \N \N 1361 \N 2041 2718 1354 \N \N \N \N \N \N 6415 \N \N \N 1.33100 \N \N LMGP10010021 (425.22705, 1694.9769)(426.23444, 296.642)(407.21765, 450.20667) C38 H81 N7 \N \N 3951 6567 1506 6038 \N \N 2649 5049 9029 5626 5260 5534 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 8.22993 \N \N \N (636.6611, 495.654)(637.66376, 255.229)(658.6365, 185.562) C13 H23 Cl O3 P S 6593 2710 5674 \N \N \N \N \N \N \N \N \N 5547 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 0.64500 \N \N \N (326.08682, 847.385)(327.09174, 103.245)(328.08157, 304.5225) 20-CoA-20-oxo-18R-hydroxyleucotriene B4 \N \N \N \N 5138 \N \N \N \N \N \N \N \N \N \N 25739 27678 26647 31935 26602 25070 23305 23523 25051 27153 24196 28890 35250 32636 23174 28002 25504 23138 16674 24701 22067 24379 28046 23688 25503 28395 24840 5.41600 HMDB12631 \N \N (1128.2904, 451.9482)(1128.7847, 658.9664)(1129.2954, 468.10007)(1129.7898, 422.06747)(1130.303, 188.3282) C42 H63 N21 O4 \N \N \N 4621 8771 6250 \N \N \N 932 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.63395 \N \N \N (926.54456, 536.1725)(927.54626, 340.57) Cidofovir Esi+ 7.107952 \N \N 5640 \N \N \N 5229 5686 6464 \N \N \N \N \N 2790 \N \N 2965 \N 6021 1553 1900 1971 \N 3188 2763 \N 4277 \N 2522 \N 2403 3728 \N 3358 39229 \N \N \N 2932 1828 2187 7.10795 HMDB14513 C06909 \N (838.2083, 750.0005)(839.2008, 577.9561) C42 H79 N3 O4 P2 5620 \N 4723 \N \N \N \N \N \N \N \N \N \N \N \N \N 5218 3676 28835 19985 \N \N 4201 12505 \N \N \N 11132 \N 7912 13243 7470 6439 8772 8532 \N 5822 \N 27350 9412 8313 \N 5.74898 \N \N \N (752.5539, 809.11633)(753.5541, 634.651)(774.5438, 573.45416) Arachisprenol 10 6998 1785 7061 5282 \N 6644 6339 7027 6832 4827 5227 5116 4185 3382 1793 2330 2140 2924 7476 \N 1001 \N \N \N 1861 \N 3092 \N \N \N 1896 1094 \N \N 2406 \N 1129 \N \N \N 2023 2028 1.03200 HMDB31938 \N \N (737.5936, 589.43823)(738.1024, 577.6041)(738.59595, 442.21564)(739.0477, 226.83052) C39 H62 N4 O3 6238 2944 \N 5845 6254 5745 6105 5093 6264 4179 5697 5316 5394 \N 2254 1129 \N 1361 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1612 \N 3.30399 \N \N \N (635.48956, 596.145)(636.4919, 297.9844) Glycerol trihexanoate 5869 2939 5819 \N \N \N 5517 5036 5505 5045 5509 5402 \N 5825 4523 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.72798 HMDB31125 \N \N (1197.7645, 844.9991)(1198.7642, 664.3518) C15 H38 N6 4979 \N \N 3998 3837 5384 5678 5612 6025 5861 6306 5258 5882 5622 3221 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3.10001 \N \N \N (303.32333, 1114.3839)(304.32187, 219.42693) 1,2-Di-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphate 4315 \N 4357 \N \N \N 2987 \N \N \N \N \N 7471 7711 4443 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2894 \N \N 6.47896 HMDB31092 \N \N (697.4794, 618.1657)(698.4853, 304.62143) 4alpha-Hydroxymethyl-4beta-methyl-5alpha-cholesta-8-en-3beta-ol 3939 1849 2843 9915 \N 10588 \N \N 533 6258 6794 5802 6423 5665 2000 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4794 \N \N \N 2.69399 HMDB12171 \N \N (431.38348, 865.5231)(432.38507, 288.91687) C38 H81 N3 O3 10162 2911 10201 \N \N \N 3570 3870 3697 4674 3578 4322 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 8.92202 \N \N \N (628.63617, 634.21)(629.6372, 281.67334) ent-16b,19-Kauranediol 19-acetate 4825 3707 6657 5241 6222 5030 6452 4965 5888 5008 4809 5415 5400 4834 3961 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.04697 HMDB36801 \N \N (697.54364, 566.006)(698.53033, 421.45267) C42 H47 N18 O3 P 6260 5409 5568 \N \N \N 5704 5385 6778 3956 \N 727 6164 4704 6935 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.17995 \N \N \N (883.38873, 858.55365)(884.3912, 452.7082) DG(20:2(11Z,14Z)/20:1(11Z)/0:0) 5476 \N 4762 7213 7418 7601 1659 \N \N \N 2556 \N \N \N \N \N \N \N \N \N \N 939 \N 2429 2330 1750 \N 1757 1380 7374 8332 1820 \N \N \N \N \N \N \N \N \N \N 7.88192 HMDB07427 \N \N (675.5901, 737.26886)(676.5959, 325.67563) C27 H12 Cl3 N5 O6 P3 S \N \N \N \N \N \N \N \N \N \N 6608 3878 \N \N \N 244319 246213 283463 650625 797719 206517 213714 206929 241173 239145 219172 497738 588490 493799 195933 226299 232435 234801 237519 234834 198198 193167 218473 713744 229356 216303 213077 5.48901 \N \N \N (732.88727, 12138.47)(733.89233, 7531.104)(754.86786, 2254.2153) C40 H74 N10 O2 P3 \N \N \N \N \N \N \N \N \N \N 5764 \N \N 4763 \N \N 14913 16672 \N \N \N \N \N \N 16633 13522 \N \N \N 14818 16724 \N 13001 15162 17406 16773 17734 14828 \N \N \N 15356 5.45501 \N \N \N (410.76212, 533.4527)(411.2592, 294.49)(820.52936, 501.27005)(821.52826, 331.43268) C15 H9 Cl N5 O2 P 6225 3252 5747 2154 1923 \N 6228 6411 6648 5866 6510 6333 6108 5848 4469 \N \N \N \N 1712 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2127 \N \N \N 1.31500 \N \N \N (715.03986, 580.7463)(716.0382, 302.79376)(717.0541, 443.372)(358.0265, 216.14532) Esi+ 5.455004 \N \N \N \N \N \N \N \N \N \N \N \N \N 5276 \N 178217 189697 198225 249605 225791 156961 156284 157636 171500 167622 161635 256891 257909 244951 139445 156870 147759 158563 160448 156361 135526 129487 148173 186578 172047 164125 158790 5.45500 \N \N \N (1096.3258, 936.0003)(1096.8237, 1067.7167)(1097.3293, 676.1785)(1097.8162, 407.25742)(1098.3052, 116.884415)(1107.3015, 3407.9644)(1107.8029, 4590.7627)(1108.3048, 3210.175)(1108.8047, 1701.7186) C25 H49 Cl \N \N \N 7526 5675 \N \N \N \N \N 4344 6584 \N 4944 2658 \N \N 3654 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3.59305 \N \N \N (385.35947, 1025.1827)(386.36057, 376.2414)(387.34927, 404.77145)(423.30957, 425.49) C43 H89 N4 6292 1939 6555 4449 3701 3514 3672 3024 2998 7362 7370 7691 8948 7794 4023 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1252 \N \N \N \N \N \N \N \N \N \N \N 9.29988 \N \N \N (662.71564, 555.14746)(663.71704, 263.5056) ar-Artemisene \N \N \N \N 5867 \N \N \N 4312 \N 5504 \N \N 5490 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4.48402 HMDB39155 \N \N (271.24084, 976.74)(272.2415, 279.15997) C32 H69 N3 O2 4093 \N \N \N \N \N 1890 \N \N 9153 \N 7839 7062 \N 1816 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4.73501 \N \N \N (528.54694, 465.385)(529.5474, 131.68001) C20 H29 N2 O3 P 6074 9495 \N \N \N 4363 5831 \N 795 \N \N \N \N \N \N 11411 14380 15187 48245 \N 22397 \N 11006 26617 7953 21634 22494 \N 21758 20831 45233 19444 25602 33382 16847 \N 8338 \N 78716 14759 15939 \N 0.77600 \N \N \N (377.21445, 1836.4172)(378.21643, 542.19183)(379.21356, 878.5909)(380.21936, 236.56502)(381.20538, 715.922)(359.21072, 398.48297)(399.1805, 1712.1917)(400.188, 431.1181) C40 H90 N29 O7 \N \N 4608 6174 4766 5579 6240 6224 5883 5839 5953 5400 5588 5517 1413 \N 1140 1237 8416 12908 \N \N \N \N \N \N \N \N \N \N 5027 \N 1007 \N \N \N \N \N 8649 1181 1685 \N 3.19001 \N \N \N (545.3861, 671.7294)(545.8891, 266.41248)(1089.7616, 443.78268)(1090.7637, 322.45593) C60 H117 N21 P3 9795 4279 9196 4092 4216 4126 4284 4224 4180 4231 4557 4556 7711 6425 3962 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.24997 \N \N \N (1225.9082, 638.0393)(1226.9119, 533.5314)(1227.9126, 238.06535) C58 H102 N9 O2 P2 7700 1149 7449 4766 5193 5730 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4.77292 \N \N \N (1019.7703, 829.32)(1020.7737, 545.37164)(1021.7707, 206.87) C44 H92 N O4 1841 \N 1782 6985 5959 6575 3523 2923 3924 5481 4313 4720 11152 11145 4432 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3.29900 \N \N \N (699.7105, 809.9493)(700.7133, 404.02) C43 H77 N2 O2 3875 1405 3736 \N \N \N \N \N \N \N \N \N \N 12405 \N \N \N \N \N \N \N \N \N \N \N \N 531 222 \N \N \N \N \N 887 \N \N \N \N \N \N \N \N 5.76894 \N \N \N (654.60657, 365.90283)(655.6038, 246.34999) C27 H61 N17 O2 \N \N \N 5262 5236 5623 \N \N \N \N \N \N \N \N \N 2032 2354 3109 \N \N \N \N \N \N \N \N \N \N \N 1577 6410 \N 3229 2808 3619 \N \N \N 6100 \N \N \N 2.60901 \N \N \N (656.5275, 690.04755)(657.5263, 274.955) C7 H2 Cl3 O10 P3 S5 5249 \N \N \N \N \N \N 1329 \N 8942 7792 6857 2779 4680 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7.71995 \N \N \N (604.6694, 537.2272)(605.6681, 285.29855)(626.64026, 210.1875) PA(O-16:0/14:0) 8774 4763 9584 \N 3608 \N 4174 \N 4076 3479 4722 4172 7888 5236 4123 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.73995 \N \N LMGP10020004 (607.4705, 780.435)(608.48456, 299.84915)(609.481, 114.034996) C38 H65 N8 \N \N \N \N \N 6827 \N \N \N \N \N \N \N 3940 \N 3751 2851 3400 6211 8537 2789 2899 2942 3067 3040 3330 4376 6252 4706 4623 5522 4952 4471 5168 5401 4390 3772 3458 10740 3974 3535 5501 6.31798 \N \N \N (634.53986, 655.4662)(635.54175, 295.63312)(672.4906, 180.26299) C30 H58 N12 O2 S2 5811 1781 5496 7133 7285 7194 5666 5782 5269 5466 5877 4906 5811 5047 2357 3192 3339 2936 9711 11768 1653 2063 1538 5376 4231 4368 6989 9329 8264 12205 13257 11568 4292 4333 4108 4433 4090 4841 21617 8353 7587 7156 1.43100 \N \N \N (683.4328, 813.6007)(684.4353, 320.4669)(685.42847, 140.75316) C21 H50 N4 O2 P \N \N \N \N 5665 \N \N \N 6187 \N \N 6691 4442 \N 4009 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2.59201 \N \N \N (422.37714, 1173.336)(423.37384, 287.994) C45 H48 N3 O2 P2 5279 1891 \N \N 9050 \N \N 5710 6194 \N \N 6546 \N \N 3135 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3589 \N \N \N 3.58598 \N \N \N (725.32886, 465.33875)(726.3348, 289.74124)(726.5847, 192.8)(706.5512, 228.07251) C37 H61 N29 P4 5639 3691 5423 \N \N \N 6183 6530 5429 5703 6027 5071 6308 3828 5248 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.25897 \N \N \N (1036.4686, 563.3483)(1037.4728, 278.04083) C45 H91 N O2 8329 2841 8479 \N \N \N 3211 3423 \N 5439 6175 5653 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 9.51101 \N \N \N (678.7126, 516.85754)(679.71564, 219.23874) Lys Glu Trp 6385 3460 6139 10089 10088 9017 3155 \N 3782 4008 4179 2736 4265 5047 4088 8864 9173 9244 11861 13722 \N 3667 3024 9252 8259 8288 10581 12312 11705 11170 12979 13487 8685 4512 7561 10997 12249 12869 13328 9468 8131 8071 1.31438 \N \N \N (231.61937, 923.48285)(232.1229, 227.05054)(232.62567, 105.37579)(240.13014, 1554.376)(240.62692, 539.33923)(241.13187, 293.01) Trp His Ile \N 3123 4300 \N \N \N 3820 \N \N 6898 8268 7183 \N 4643 5450 847 \N \N \N \N \N 2925 1544 \N \N \N 7010 \N 4879 \N \N \N \N \N \N 2144 \N 2926 \N \N \N \N 0.99900 \N \N \N (909.47394, 337.46503)(910.4914, 217.21)(228.1231, 958.06805)(228.6307, 444.95135)(455.2343, 91.1575) C40 H82 N21 P3 4525 \N 5017 5990 5631 5499 6043 6191 5342 6089 5348 5194 5670 6984 2957 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3.49900 \N \N \N (950.63446, 535.1157)(951.6379, 327.70712) Esi+ 1.0400066 \N \N \N 6442 \N 6899 \N 6589 \N \N \N \N \N 4582 2817 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.04001 \N \N \N (475.8271, 852.4)(476.84198, 505.76202) N,N-dimethyl-Safingol \N \N \N \N \N \N \N \N \N \N \N \N \N 5466 \N 5555 5858 6172 12197 13050 \N \N \N \N 5777 \N 8657 \N \N \N \N 11837 \N 6445 \N 8534 8825 10754 \N 5764 \N 5249 1.30801 \N \N LMSP01080056 (330.33698, 1041.7374)(331.3438, 109.95067)(347.35657, 1515.3981) C59 H96 N O3 P2 5755 2177 5175 \N \N \N 6917 6436 6886 5697 6039 5927 4918 4289 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.59696 \N \N \N (929.6937, 633.6563)(930.6977, 403.2446)(931.69824, 133.15909) C41 H65 O 7555 2220 6513 \N \N 2586 7130 6730 6662 6368 5317 5707 5219 6014 3855 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.63797 \N \N \N (574.5136, 911.7247)(575.5113, 460.85535)(591.5332, 401.07) Esi+ 4.030964 \N \N \N \N 5157 \N 4963 \N 4625 \N \N \N 7429 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4.03096 \N \N \N (382.438, 963.04004)(383.42834, 204.17499) DG(20:2(11Z,14Z)/15:0/0:0) 8352 2395 7764 5722 \N 6881 4835 4556 4612 6943 5572 5713 \N 6471 2408 \N \N \N 5091 4255 \N \N \N \N \N \N \N \N \N \N \N 4006 \N \N 3585 \N \N 3678 \N \N 3145 \N 7.01496 HMDB07416 \N \N (607.52734, 638.05786)(608.5351, 305.37314) 35-aminobacteriohopane-32,33,34-triol \N \N 4906 \N \N \N \N 4442 \N 6930 \N 8686 \N 6649 1747 \N \N \N 12585 16004 \N \N \N \N \N \N \N 5860 \N \N 3684 3722 \N \N \N \N \N \N 6662 \N \N \N 5.06800 \N \N LMPR04000005 (546.4844, 856.31915)(547.4849, 420.65332)(548.48315, 217.73582) C34 H55 Cl N O \N 1507 \N 7601 7141 \N \N \N 5271 \N \N \N 4874 6984 \N \N \N 5637 \N \N \N \N \N \N \N \N \N \N \N \N 8038 \N 4997 \N \N \N \N \N \N \N \N \N 2.80398 \N \N \N (529.4043, 776.4033)(530.4077, 397.9833)(531.4019, 325.25555)(546.4282, 410.88556) C59 H113 N O6 P S2 5933 1635 5429 6474 6143 6116 6531 6103 6763 5802 6295 6115 5988 5390 2817 1872 1944 2370 4260 6246 1143 \N 1112 \N 1155 2041 1821 3535 2517 2437 2823 2196 \N 1616 1842 \N \N 1318 4452 1978 2158 2057 3.18701 \N \N \N (1027.7817, 448.9876)(1028.785, 283.54678)(1029.7899, 235.63217) 7-Methylguanosine 5'-phosphate 7926 3916 7546 4191 4077 4221 6326 \N 6247 6232 \N 6326 6244 5338 3874 3137 3230 \N 4455 \N 2404 2583 \N \N \N 2325 4504 \N 3955 4057 \N 4019 \N 3084 \N \N 3094 \N \N \N \N 3079 1.35900 HMDB59612 C03998 \N (379.08746, 930.4131)(380.0926, 186.90503) Triphenyl phosphate 6679 2554 5605 4782 3612 5292 5793 \N 6314 6085 6420 5618 6976 6743 \N \N 2097 2537 7370 9094 \N \N \N 2273 \N \N 4233 4997 3481 2191 \N \N \N 2302 \N 1331 \N \N 11880 3096 \N 2025 1.17700 \N C14235 \N (327.07956, 869.08905)(328.08072, 138.1863)(349.06097, 483.5196) C15 H41 N10 O \N \N \N 4360 3936 4876 5980 \N 5095 \N 7636 7453 6331 4597 \N \N 1246 1071 2888 4841 835 1395 1140 \N \N \N \N \N \N \N \N 1708 \N 1066 \N \N 938 \N \N 1399 \N \N 2.33602 \N \N \N (378.3553, 915.6149)(379.35236, 221.55501) C31 H61 N6 O2 \N \N \N 8046 7967 8773 1111 \N \N \N \N \N 5203 6896 1116 \N \N \N 4950 4102 \N \N \N \N \N \N \N \N \N 2437 3053 2733 \N \N \N \N \N \N 7752 \N 513 \N 2.02201 \N \N \N (550.493, 660.58575)(551.49506, 230.9507) C34 H50 O2 P4 \N \N 4058 6567 6136 \N 5255 5863 6686 5763 6192 5187 4166 8994 2271 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4.25701 \N \N \N (615.2836, 465.6575)(616.28845, 176.40666) 4-Hydroxy-16,18-tritriacontanedione \N \N 1917 \N \N \N \N 8754 7204 5765 6778 7052 \N 1891 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.45201 HMDB39536 \N \N (509.49384, 417.84805)(531.4726, 1074.1758)(532.4794, 534.6686) Donepezil \N 3487 5338 4064 4647 \N 6050 6528 5463 6969 \N 6751 6947 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.18694 HMDB05041 \N \N (380.22748, 861.222)(381.2234, 400.81198) Capsiamide Esi+ 2.7210107 \N 2761 \N \N \N \N \N \N 10403 \N \N \N \N \N 3713 3656 3232 3952 6731 8566 3843 3933 3958 3413 3383 \N 7575 4193 2872 \N \N 2289 4800 5092 5289 \N 2796 2746 7716 3201 3748 3692 2.72101 HMDB40940 C17515 \N (270.27863, 902.0094)(271.27585, 146.9446) cis-5-Tetradecenoylcarnitine Esi+ 1.6090118 \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5628 \N 4825 \N \N 19494 \N \N \N \N \N 4055 \N 7999 4689 6866 \N \N \N \N \N \N \N \N \N \N \N \N 1.60901 HMDB02014 \N \N (370.29388, 1594.4772)(371.29077, 201.86714) C42 H91 N14 O3 S2 1802 \N 1822 3392 3233 3649 12704 12849 13493 \N 3929 4198 3793 2873 \N \N \N \N \N \N \N \N \N \N \N 368 \N \N \N 1916 2840 \N \N \N 1008 \N 517 868 \N \N \N \N 2.09001 \N \N \N (904.69165, 541.9239)(905.6943, 235.87946)(906.69116, 98.45637) C37 H65 N19 \N \N \N \N 5645 \N \N \N \N \N \N \N \N \N \N \N 5447 \N \N 17477 \N \N 4522 \N \N 3110 6757 10148 \N \N \N \N \N \N \N \N \N \N 14739 \N \N \N 5.12601 \N \N \N (776.57465, 668.64124)(777.5727, 348.69876)(798.54816, 361.92)(799.54565, 297.86) C14 H38 N4 O21 P3 S3 2968 2101 \N \N \N \N \N \N 7840 \N \N \N \N 9699 \N \N \N 2017 \N \N \N 3063 \N \N \N \N \N 7228 \N 5522 \N \N 2617 \N \N \N \N \N \N \N \N \N 0.99700 \N \N \N (394.52747, 2092.8057)(395.02872, 472.4933)(395.5277, 589.20337) Germanicol cinnamate Esi+ 3.530979 3685 1592 3074 11433 11631 12514 3844 2704 4424 3175 2827 \N 7879 7740 3317 \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2584 1999 \N \N \N \N \N \N \N \N \N \N \N 3.53098 HMDB34514 \N \N (557.4364, 811.7925)(558.4363, 289.1531) C12 H27 Cl N7 O \N \N \N \N \N \N \N \N \N \N \N 8264 \N \N 3146 \N \N \N \N \N \N 13089 11111 \N 8473 \N \N 23388 \N \N \N 14234 \N \N \N \N \N \N 59091 \N \N \N 1.07701 \N \N \N (321.1995, 1036.7571)(303.19397, 2088.7974)(304.1941, 497.32373)(305.18964, 904.3187) Antibiotic X 14889C 7079 3190 6825 \N \N \N 7330 7096 6333 4999 4849 5437 5865 5397 4126 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.78297 HMDB33335 \N \N (1267.7607, 646.81415)(1268.765, 529.67163) C34 H55 N8 \N \N 3564 2839 \N 3136 9586 10472 8166 \N 5762 5971 \N \N 1970 \N \N \N 879 \N \N 1157 380 \N \N \N \N 964 \N \N \N \N \N \N \N 975 \N \N \N \N \N \N 5.75902 \N \N \N (288.73676, 516.5086)(289.23242, 301.15067) C34 H52 N5 P 5031 \N 4969 5225 5491 5960 5266 6687 5942 5883 5939 6119 7115 6646 3980 \N \N \N 648 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4.22201 \N \N \N (562.40204, 746.3773)(563.40924, 303.78464) C31 H66 O2 P \N \N 1526 \N \N \N 2024 \N \N \N 10408 8868 8460 5226 3682 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3.26404 \N \N \N (502.49045, 552.3443)(503.49298, 180.37428)(484.4801, 216.72499) C7 H15 N2 O23 P4 S2 5731 \N \N \N 6700 \N \N \N 5114 5493 \N \N \N \N \N \N \N \N 12795 \N \N 4094 \N \N 3652 \N \N \N \N 5719 \N \N \N \N 5110 \N \N \N 21442 5971 \N \N 1.79900 \N \N \N (342.4295, 1765.4308)(342.93552, 153.47092)(343.43405, 241.54272) 2S-aminohexadecanoic acid Esi+ 1.1410078 \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5760 6837 6251 4898 \N 11330 2113 5317 4755 3835 7003 5918 9146 \N 7206 7046 9422 5333 6451 7098 4859 2994 2290 4299 \N \N \N 3370 1.14101 \N \N LMFA01100017 (272.25436, 1609.5778)(273.2538, 292.76306)(310.21826, 301.53925) C14 H27 N4 O15 P S3 6130 3667 6218 4316 3292 4107 6459 7166 6973 6104 7073 6751 6653 6343 5230 2567 2534 2236 \N 4582 2204 1833 1817 1681 2111 2332 3451 4165 3402 1842 1795 1998 3164 2620 2115 1801 1872 \N 6813 2220 1812 2126 1.29500 \N \N \N (619.04407, 793.07947)(620.0455, 175.59827)(621.0564, 173.43788) C37 H76 N2 O3 \N \N \N \N \N \N 3357 3912 3564 6667 7895 6847 8279 7911 3607 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 9.82890 \N \N \N (597.593, 549.39667)(598.5954, 244.55447) C35 H63 Cl N9 O2 8776 3399 8655 \N \N \N 4478 4908 4936 4957 4296 4693 8068 7676 4617 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7.17395 \N \N \N (677.48773, 738.945)(678.48834, 388.3933)(679.4844, 344.54916) C47 H101 N4 O16 P3 S \N \N \N 4860 \N 6717 \N \N \N \N \N \N \N \N \N \N \N 866 5585 11445 \N \N \N \N \N \N \N \N \N 5304 6848 4657 \N \N \N 1963 \N \N 25650 \N \N \N 1.31100 \N \N \N (552.3146, 2033.566)(552.81415, 1023.154)(553.3269, 503.4525) C31 H61 N10 O P3 5532 \N 5686 6972 7387 \N 5666 5897 \N 5466 5877 4310 5862 5155 \N \N 3570 \N 9212 1756 2142 2265 1759 5615 4530 4412 \N 9656 8091 11864 13257 12361 4414 4460 4201 4433 4196 4969 3660 8457 7587 6980 1.43201 \N \N \N (683.4322, 730.688)(684.4347, 292.4357) C33 H71 N P4 \N \N \N \N 8093 7549 6783 \N 6496 3775 4552 3408 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2412 \N \N \N 2.46799 \N \N \N (606.4631, 724.33624)(607.4598, 279.77875) PG(P-18:0/22:1(11Z)) 7531 \N 6706 5057 5424 4659 6900 6141 6218 4991 5320 4646 6399 5751 \N \N \N \N \N \N \N \N \N \N \N \N 465 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3.30400 \N \N LMGP04030053 (817.6288, 599.5458)(818.62946, 342.21713)(799.6162, 291.21768) C35 H58 O S2 5273 \N 4422 \N \N \N 5160 4841 4167 7915 8242 7347 \N 7122 3791 \N \N \N 15474 21010 \N \N \N \N \N \N 7002 7708 6098 \N 4143 \N \N \N \N \N \N \N 10482 \N \N \N 3.56102 \N \N \N (559.4014, 996.92645)(560.4065, 461.23706)(561.39844, 159.4881) C38 H74 N O4 S2 6470 3218 6589 \N \N \N 7614 8264 7975 5439 6602 5886 4765 4235 2943 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.33497 \N \N \N (673.51, 886.34)(674.5147, 374.06665)(675.5229, 262.68817) C47 H101 N4 O15 2127 \N \N 3381 3466 3523 13323 13537 13306 3940 4013 \N 3966 3651 1777 \N \N \N \N 2631 \N \N \N \N \N 655 \N 895 \N 2336 2467 2306 \N \N \N 784 603 \N 5738 \N \N \N 2.22200 \N \N \N (962.7327, 499.3814)(963.73584, 238.09003)(964.7394, 96.86626) C40 H68 N2 O2 P \N \N 6395 6861 \N \N 6104 6385 5264 5082 \N \N 6627 \N 4060 571 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1007 3.18299 \N \N \N (640.51575, 563.97003)(641.50006, 289.568)(622.5011, 261.11502) PS(17:1(9Z)/0:0) 4751 \N \N \N 4808 \N \N 6142 6479 5961 \N 4986 8774 7294 3555 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.47300 \N \N LMGP03050033 (510.27875, 716.86)(511.28842, 309.33777)(532.26245, 269.59665) Cer(d18:0/24:0) 6818 2759 6388 \N \N \N 6655 7690 7282 7119 7705 6573 5518 3636 2208 \N \N \N 562 \N \N \N \N \N \N \N \N \N \N 782 \N \N \N \N \N \N \N \N 1311 \N \N \N 7.07196 HMDB11768 \N \N (652.6603, 746.21)(653.6607, 292.21536) PC(O-14:0/O-14:0) \N \N \N \N \N \N \N \N \N 6157 5992 6738 \N 4571 \N \N \N 3569 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 45302 \N \N \N 3.18302 \N \N LMGP01040024 (650.54376, 1845.6683)(651.54376, 856.00507)(652.53986, 190.72499) Iloprost 7742 2798 7254 7140 6061 6862 5247 5215 4957 6017 5868 5397 6944 6706 3885 1244 1420 1357 4412 5637 \N 643 \N 1080 1317 1172 2539 3335 2623 1727 2256 2451 1441 1932 1452 1134 1334 2123 9259 1246 \N 1303 1.30700 HMDB15220 \N \N (957.5514, 540.291)(958.55145, 360.78378)(959.5614, 387.42383)(960.2047, 218.74573)(961.2106, 186.368) Esi+ 1.842007 8238 2973 8055 5258 5136 5450 \N 3899 4378 \N 6524 6567 8076 7573 4313 5272 \N 6071 18767 24340 \N 4711 \N 4647 4063 3747 11963 \N 10747 9832 10411 9933 \N 7417 7349 5419 \N 6285 34248 \N \N 5337 1.84201 \N \N \N (297.3891, 1927.3641)(297.88977, 83.05843) C18 H24 N2 S 10807 6391 7381 4311 5320 1284 5438 \N 7232 5927 2024 7923 8900 \N 3507 \N 23648 15965 23328 27509 23824 17770 \N 10649 22384 12040 15790 22478 27255 30354 20255 \N 23323 23987 24510 18033 \N \N 31299 19029 9149 18501 0.79500 \N \N \N (601.60767, 354.81775)(602.3365, 98.10001)(603.33765, 437.6068)(151.09091, 2835.1414)(151.58752, 767.6563)(152.08806, 383.75464)(301.16983, 158.00334)(339.20352, 230.97865)(318.19907, 321.2831) C32 H68 Cl N7 O2 S \N \N \N \N \N \N \N 5883 \N \N \N \N \N \N \N 2723 \N 2427 9185 12700 615 1718 1415 1522 2218 \N 3308 4712 \N 3106 3500 2196 2773 \N 2251 1671 \N \N 15770 2184 2396 \N 2.81101 \N \N \N (650.49164, 216.28273)(667.51227, 555.57245)(668.514, 375.22427)(669.5164, 361.16904) SM(d18:2/18:1) Esi+ 8.1189375 4802 4574 5270 6404 5302 5760 5517 5926 6909 5883 6897 5893 7367 7822 4097 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 8.11894 \N \N LMSP03010047 (727.58105, 434.10333)(728.5836, 275.02927)(749.5562, 378.44733)(750.5555, 259.688) C39 H67 P S2 5153 \N 5631 4641 2932 \N 6843 6656 6843 5967 6551 6241 8629 7159 3752 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.34500 \N \N \N (631.4481, 637.06683)(632.4535, 284.50848)(633.45435, 163.86385) C39 H81 N25 O4 P2 \N \N 1252 7927 8205 8691 7704 8400 7960 \N 1573 \N 1670 \N \N 2649 2608 2971 \N \N \N \N \N 4427 4362 4140 \N \N \N \N \N \N \N 352 499 \N 1497 1333 \N \N 980 \N 8.29193 \N \N \N (1026.632, 245.13126)(1027.624, 209.53084)(1048.6276, 415.761)(1049.6322, 225.65451) Adlupone \N 2300 7114 \N \N \N \N \N 9106 \N \N 5207 \N \N \N \N 8793 \N \N 10689 \N \N \N \N \N \N \N \N \N \N \N \N 5912 \N \N \N \N \N 19701 \N \N \N 1.29900 HMDB32111 \N \N (505.33038, 1408.1312)(506.33466, 460.98123)(253.18112, 639.388) Esi+ 5.7259917 \N \N \N \N 2980 12226 \N \N \N \N \N \N \N 2641 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.72599 \N \N \N (757.78937, 5126.52)(758.2994, 1361.3766)(758.7989, 1335.7433)(759.2932, 775.9333)(759.79663, 583.76666) C58 H105 N29 O P3 6211 2580 5730 4808 4849 4406 7468 8305 7471 6258 6926 6403 7446 6216 4198 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.10297 \N \N \N (1317.834, 781.9027)(1318.8364, 667.49994)(1319.8414, 288.35) C13 H27 N4 Esi+ 3.7270136 617 \N \N \N \N \N \N \N 487 11462 9361 10148 4469 5264 \N 8456 8569 8286 \N 2255 \N \N \N 3300 1932 2165 3256 4591 2368 3344 3740 \N \N 750 \N 2965 \N 4158 21571 \N 1263 \N 3.72701 \N \N \N (240.23048, 1099.8492)(241.2282, 214.19002) 2,3-bis(Acetyloxy)propyl icosanoate 5061 \N 4399 6891 7095 6216 6825 7108 6757 5594 5258 6154 7206 \N 3355 \N \N \N \N \N \N \N \N \N \N \N 6106 6713 5457 3794 5146 2430 2345 \N \N \N \N \N 10740 5591 4278 4886 2.52200 HMDB59930 \N \N (471.3632, 1391.5312)(472.36313, 442.3296) N-pentadecanoyl-L-Homoserine lactone \N 3591 6986 \N 7208 7656 \N \N \N 5731 \N 5752 \N \N 5061 12372 11513 14107 20994 \N 7689 7190 \N 9646 10669 \N \N 17988 12866 \N \N \N \N 10542 \N \N 10132 9761 \N \N 10481 \N 1.97658 \N \N \N (326.26624, 1223.1884)(327.26508, 169.57802)(308.25406, 260.37234)(343.29453, 390.5157)(348.25552, 875.37244)(349.25952, 262.3055) C27 H61 N17 O3 \N \N \N \N \N \N 6784 5590 5650 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4393 \N \N \N \N 965 628 \N \N \N \N 1.62200 \N \N \N (672.5235, 530.6067)(673.5226, 201.885) C46 H7 N5 P2 6287 4226 6066 1208 2950 \N 7432 7361 7839 6849 7127 7509 7007 6483 5842 \N \N \N 1464 \N \N \N \N \N \N \N 1131 \N 1510 \N \N \N \N \N \N \N 486 \N \N 789 \N \N 1.30600 \N \N \N (692.024, 481.82632)(693.0304, 282.3674)(674.0097, 317.825)(675.0163, 223.85333)(713.9996, 188.0736) C24 H52 Cl2 N3 S \N 2931 \N 6019 7866 \N \N \N 6489 \N 7240 5638 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3.58797 \N \N \N (485.32983, 655.00165)(486.3341, 286.16165)(487.34454, 516.174)(502.3619, 179.1825) Kaempferol 3-(2'''-feruloylsophoroside) 7-cellobioside 8863 \N 8384 2288 2588 2145 6623 6680 4987 6088 8649 5671 11429 5977 4109 \N \N \N \N 8569 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4.99600 HMDB32788 \N \N (1149.2733, 360.14)(1149.775, 466.97668)(1150.2769, 291.3367)(1150.775, 192.5225) C57 H13 N9 O27 6932 2751 7094 \N \N \N 7334 7110 7030 5895 6082 5932 6828 5613 3911 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.04897 \N \N \N (1255.9993, 732.96674)(1257.0027, 574.79584)(1258.0052, 243.15833) C20 H26 Cl N6 O 7314 4177 6585 3000 \N \N 8218 5252 \N \N 6427 7439 \N \N \N \N \N \N 35631 57434 \N \N \N \N \N \N \N 28954 20774 \N \N \N \N \N \N \N \N \N 57931 \N \N \N 0.79200 \N \N \N (402.19507, 1387.725)(403.20312, 534.77747)(419.2186, 1353.9376)(420.2222, 462.93)(421.22095, 440.90222)(424.17572, 2286.8516)(425.18826, 686.355) C37 H63 N P2 2705 \N 3509 11367 10271 9805 9678 9559 7853 4720 5228 4712 2333 2439 728 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2.47600 \N \N \N (584.4561, 638.41785)(585.4443, 298.34927)(566.4467, 271.71927) C34 H59 N4 O P3 7564 2014 8603 4054 3971 4127 7007 6533 8027 7894 6739 7397 7139 7287 2662 2841 \N 2861 6940 12718 \N \N \N \N \N \N 2935 5551 3719 2279 2753 1871 \N \N 2807 \N \N \N 22854 \N \N 3338 2.04800 \N \N \N (615.38635, 852.86676)(616.39075, 333.90747) C38 H73 O2 P3 7209 2789 7060 4335 3717 3672 6489 7390 7282 5844 7099 6693 8077 7962 5440 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.52596 \N \N \N (655.4863, 732.656)(656.49725, 434.85068)(677.4667, 282.34402) C7 H17 N4 O2 \N 6700 \N 4183 3430 4076 \N \N \N \N \N \N 10184 \N 7930 6892 7354 6741 19654 24122 2550 \N \N \N 3371 \N \N 5398 \N 14728 12127 \N 5139 \N \N \N \N \N 31550 \N \N 4583 0.36200 \N \N \N (190.14221, 2123.389)(191.14264, 288.4774)(192.14206, 143.62358)(228.10394, 224.97888)(212.12149, 144.075) C33 H62 N27 6766 1805 5965 3141 3166 3289 6638 6034 6473 9096 9708 9288 8600 8123 3200 \N \N \N 4460 6093 \N \N \N \N 411 \N \N 1930 1196 2935 3150 791 \N \N 802 \N \N \N 3703 \N \N \N 2.91600 \N \N \N (837.5748, 729.14954)(838.5768, 388.26718) Stearaldehyde 8717 \N 9850 \N \N \N 3401 \N \N 3003 6166 5398 \N \N \N \N 2100 \N 24812 29001 3100 2888 2777 \N \N \N 9050 13614 9949 7083 \N 8269 5166 4293 5325 1895 2161 2571 12606 \N 3808 2455 4.21702 HMDB02384 C01838 \N (269.28217, 1038.4784)(270.28476, 213.30193)(251.26492, 134.16644) Esi+ 2.0450041 8061 2828 8194 \N \N 3486 6665 6879 7220 6644 6996 \N 6490 \N 3536 4274 4600 4951 15959 22369 2959 2830 3031 3302 3378 2958 7655 9780 7348 3518 3416 3650 5070 5094 4814 3143 2989 3625 31598 4814 4260 4064 2.04500 \N \N \N (337.39316, 1493.5596)(338.39737, 230.12685) C49 H90 O2 P 5447 \N \N 5581 6130 5599 6725 6440 5845 6393 6359 6644 7005 7505 3540 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 9.19793 \N \N \N (742.6741, 598.7416)(743.6803, 355.33234)(764.6493, 219.58154) C8 H18 N8 2113 \N \N \N \N \N 2189 \N \N \N 14027 \N \N \N \N \N \N 33772 \N \N 12035 11065 9937 \N \N 2948 \N \N \N \N \N 10734 \N 36540 \N \N \N \N 20312 \N 32344 25950 0.51300 \N \N \N (227.16914, 1896.6725)(228.16911, 373.4342)(249.15523, 3564.1365)(250.15457, 459.535) C39 H55 N3 O Esi+ 2.4690037 \N 759 6109 \N \N \N \N \N \N 10044 \N \N 6924 6734 \N 5102 6029 6051 3265 \N \N 2532 \N \N 6155 5810 \N \N \N \N \N \N \N \N \N \N 5392 5161 \N \N \N \N 2.46900 \N \N \N (584.44617, 391.54785)(564.4274, 735.1071)(565.43933, 439.45648) PC(18:3(9Z,12Z,15Z)/P-18:0) 8022 3061 7745 \N \N \N 6109 \N 5658 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 15717 \N \N \N \N \N \N \N \N \N \N 5.42691 HMDB08226 C00157 \N (768.5875, 934.496)(769.5884, 468.858)(770.5846, 122.01601)(771.58, 28.15)(790.5804, 1217.62)(791.5815, 603.79)(792.5581, 752.1) C39 H81 N4 6209 \N 6511 3891 4781 \N 3970 \N 3852 7378 8946 7561 8929 7877 3983 \N \N \N 2011 1461 \N \N \N \N \N \N \N \N \N 1771 2224 1950 \N \N \N \N \N \N \N \N \N \N 8.39289 \N \N \N (606.6507, 755.50305)(607.6522, 339.86472) C38 H79 N3 O2 S 6891 2449 7454 13054 11714 12474 3852 3275 2982 3496 4175 3113 \N 5298 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7.17297 \N \N \N (642.59827, 880.0085)(643.59625, 464.8154)(644.60016, 216.37155) C38 H80 N7 O 5138 \N 5190 5939 5950 6827 7440 7558 7323 6207 \N 5991 4753 \N \N 2138 1976 3079 5379 2485 2108 \N 2526 1938 2043 \N 3585 5645 4712 5267 5715 \N 3151 2387 3685 1976 \N 1961 5709 1840 1670 \N 6.61197 \N \N \N (651.6493, 576.2591)(652.65173, 333.7412) C12 H34 Cl N5 O27 P4 S 7299 2960 \N \N 2856 2665 5796 6859 \N \N \N \N 10498 10340 6816 \N 2290 2608 \N \N 5881 \N 5629 2552 \N 2264 \N \N \N 9800 \N 10112 \N \N 5632 \N 4967 \N \N 7820 6915 \N 1.00000 \N \N \N (436.49707, 1741.6182)(437.00317, 129.38713)(437.49976, 485.58286) DG(18:0/14:0/0:0) 14316 3093 13933 7331 8154 7689 3016 2702 2842 3529 4103 3577 10155 6257 3009 2458 2197 2783 1550 \N 2230 2463 2256 4689 4363 3840 4226 5524 4461 17453 18462 3392 5488 5138 5252 4232 4340 4609 24312 5330 4689 5267 6.73896 HMDB07153 \N \N (1160.0015, 854.3668)(1161.0044, 656.1452)(1162.0072, 263.31122)(1163.0105, 88.51316) C36 H60 N23 P \N \N \N 12519 12775 12882 \N \N \N \N 2342 2098 3283 3256 860 12700 13742 25158 23518 33556 11836 \N 19340 \N 8246 12642 12909 21874 15429 4468 8079 7941 24128 25033 5857 7055 \N 19447 31499 21770 23584 6892 5.03102 \N \N \N (846.52203, 780.8932)(847.5211, 456.4341) C45 H77 Cl O P 5138 3374 7033 \N \N \N 8904 9792 8674 6646 5779 5673 5700 5204 3160 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.31897 \N \N \N (700.55054, 583.6358)(701.5559, 321.095)(702.5358, 302.99167) Esi+ 5.7590237 \N \N \N \N \N 3598 10645 11259 \N 5082 5791 \N \N \N 1182 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.75902 \N \N \N (520.78546, 880.44)(521.2798, 160.38333)(521.78876, 349.12668) Hydratopyrrhoxanthinol \N \N \N \N \N \N \N \N \N \N \N 7101 \N \N 5436 16075 \N 3193 \N \N 4534 \N \N 3750 2880 4317 10262 \N 21984 \N 2719 \N 5527 4359 \N 2811 8460 4198 \N 18342 10086 \N 1.14201 HMDB36842 \N \N (295.18237, 1417.0254)(295.68356, 114.625)(296.18643, 364.66748)(589.3521, 498.21503)(590.3592, 239.59866)(571.3477, 430.63837) C17 H42 N6 \N \N \N 6201 \N \N 5605 \N 6322 6633 6818 6170 6910 8034 3745 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3.91402 \N \N \N (331.35535, 1125.8854)(332.35028, 188.37889) Synaptolepis factor K1 7552 \N 8472 4054 3444 4127 6771 6540 8027 7894 6739 7397 6847 7287 2662 2987 \N \N 7382 12611 \N \N \N \N \N \N \N \N \N \N \N 2256 \N \N \N \N \N \N 22743 \N \N 3440 2.04800 \N C09192 \N (615.38715, 958.15753)(616.392, 379.8465)(617.3962, 119.08413) C23 H51 N4 Esi+ 4.7259693 7380 1269 7271 \N \N \N \N \N \N 4998 7458 7200 8550 6076 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4.72597 \N \N \N (384.4168, 1018.0888)(385.41644, 257.47125) N-Palmitoylsphingosine Esi+ 7.310936 8106 2886 7935 5353 7345 \N 7257 6000 6763 6774 6428 6737 7035 6651 2771 \N \N \N \N \N 854 \N \N \N \N \N \N \N \N \N 2377 \N \N \N \N \N \N \N \N \N \N \N 7.31094 HMDB00790 \N \N (538.5233, 807.88)(539.5263, 328.35126)(540.52466, 153.30312)(560.5084, 207.93867) C25 H21 N4 O2 6330 3859 \N 12399 \N \N \N \N \N 4389 5150 \N \N 7639 4310 \N \N \N \N \N \N \N 1340 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1248 \N 1.31899 \N \N \N (410.1698, 794.76105)(411.1835, 361.3955)(392.15244, 249.91142) Heptanoylcholine 5347 \N 5989 \N \N \N \N 8210 5590 6424 7057 7056 5897 8223 3187 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.51100 HMDB13239 \N \N (433.39508, 836.557)(434.3951, 273.738)(435.39648, 837.158) C8 H19 N3 O4 \N \N \N \N \N \N \N 6299 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 30477 \N \N \N \N \N \N \N \N \N \N \N 15054 \N \N \N \N \N \N 0.95700 \N \N \N (463.94275, 622.9666)(464.27423, 217.83499)(465.2647, 739.29004)(221.15413, 929.6767)(222.1536, 151.33499)(223.1621, 667.37) C19 H37 N13 O3 P2 \N \N 2713 2597 \N 2400 \N \N \N 8881 10748 10232 7432 6756 5102 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3.71702 \N \N \N (558.2688, 749.20996)(559.273, 187.94444) C9 H3 N O24 P4 S3 \N 11823 \N 4719 \N \N \N 6152 5358 6757 \N \N 4280 6285 5187 6312 2229 2150 \N \N 6364 \N \N 1902 \N 6281 11656 \N 10882 4446 \N \N \N 7035 \N \N 4965 \N \N \N \N \N 1.22200 \N \N \N (365.36514, 1365.9237)(365.86343, 231.47525)(366.36725, 239.95947) C48 H103 N14 O5 S2 \N \N 1853 3727 3537 3086 16385 15263 16018 4338 4269 4368 4391 3845 1216 \N \N \N \N 2329 \N \N \N \N \N 367 \N \N \N 2213 \N 2026 \N \N \N \N \N \N 6079 \N \N \N 2.37000 \N \N \N (510.89133, 159.29556)(1020.77496, 499.63168)(1021.7781, 256.69666)(1022.7818, 161.6675) PE(14:0/18:0) Esi+ 5.732992 3890 \N 4368 \N \N \N 7026 6730 7942 7527 6466 \N 6467 6724 \N 4669 \N \N 4105 \N 4420 5314 4989 5193 \N 3826 7841 7818 6717 4165 3960 4595 5363 5070 4705 3103 5055 6172 \N \N \N 1970 5.73299 HMDB08826 C00350 \N (692.5211, 566.8901)(693.51807, 256.81586)(714.5041, 335.18964) C21 H25 N5 O \N \N 7305 \N \N \N 4571 \N 4495 \N 9085 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.14600 \N \N \N (182.61154, 805.35)(183.10858, 305.8675) C38 H5 N2 O10 P2 7280 4194 5729 4100 4461 4588 \N 7812 6451 8545 7008 8995 \N 8992 4715 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.18197 \N \N \N (711.9495, 1115.0132)(712.94794, 521.76306) C59 H20 N2 O P \N \N \N 5838 \N \N 7508 7154 \N \N 4940 6434 \N \N \N \N \N \N 30732 59721 \N \N \N 1907 \N \N \N \N \N \N \N \N \N \N \N \N \N 3363 45511 \N \N 2595 3.18402 \N \N \N (804.1387, 3905.301)(805.1406, 2770.4343)(806.1496, 1290.9762) C37 H48 N5 P \N \N 4411 \N \N \N 4370 \N 4584 7620 9171 8684 8096 7505 2990 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4.43001 \N \N \N (594.37024, 611.01886)(595.376, 272.2589)(611.3927, 502.49332) C44 H78 N O P S 7277 \N 6672 \N \N \N \N 6936 \N \N 6863 \N \N 5451 5092 \N \N \N 18358 20805 2634 \N 2346 \N \N 5206 11739 16686 10173 10153 10704 9052 9874 10101 9044 6347 \N 4753 57821 6667 7864 \N 5.05301 \N \N \N (700.5656, 534.69916)(701.56305, 318.03207)(722.54596, 1340.9956)(723.5442, 667.145)(724.5464, 203.64223) C49 H93 N9 P3 \N \N \N 12640 12556 7895 \N 3089 3966 \N 3515 3608 5027 5317 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 8.06594 \N \N \N (901.6839, 536.6501)(902.68646, 377.08)(923.6727, 524.7867) N,O-Didesmethylverapamil 6129 1891 5175 6008 5978 6116 8199 6511 7259 7776 7090 6629 7821 7094 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.08697 \N \N \N (427.25528, 877.13574)(428.25827, 371.1107) Heptyl butanoate \N \N \N \N \N \N \N \N 6407 \N \N \N \N \N \N \N 7270 \N 12040 12430 \N \N \N \N 9368 \N 7730 4196 2902 \N \N \N 3872 \N \N \N \N 10892 8918 5472 \N \N 1.10601 HMDB34460 \N \N (411.2668, 213.6)(187.16722, 1661.6884)(188.16478, 228.5725) C32 H52 N4 O4 S \N \N \N \N \N 10341 \N \N 5350 \N \N \N 3578 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.05899 \N \N \N (295.19476, 1531.63)(295.69357, 83.44666)(589.3782, 462.92334) C36 H60 N10 9279 3808 8369 14417 \N 12895 \N \N \N \N 1005 307 1330 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.96691 \N \N \N (633.50836, 723.41)(634.50543, 335.25253) C48 H60 N14 O4 P 7332 3520 6376 \N \N \N 7884 7031 7370 7491 8366 7462 6339 4204 3817 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.33097 \N \N \N (928.47296, 649.4975)(929.47845, 372.19583) Chondroitin D-glucuronate 6163 3918 \N 13466 \N \N \N \N \N \N 4982 3887 \N 6254 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.31000 HMDB60454 \N \N (410.16824, 821.6401)(411.1832, 383.69498)(392.15314, 284.97803) C37 H70 N11 P 6595 2991 6531 11390 \N \N \N \N \N \N \N \N \N 4766 \N \N 3989 \N 17800 20645 \N \N 2262 \N \N 4288 11407 16437 9664 10081 10434 \N 8633 9713 7626 \N 5208 \N 57281 6338 \N 6285 5.05299 \N \N \N (700.56354, 594.41626)(701.5631, 356.20523)(722.546, 1459.9501)(723.5447, 739.1181) C21 H31 N S 5804 2612 \N \N \N 4754 6240 \N \N 9867 \N 7122 7032 8258 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2.71398 \N \N \N (330.2218, 1036.2312)(331.23468, 405.755) 5-Nonadecyl-1,3-benzenediol 7474 \N 6162 \N \N \N 5838 6338 7193 7179 8350 8232 \N 4183 3856 \N \N \N 6565 8293 \N \N \N \N \N \N 4544 2827 2438 \N \N \N \N \N \N \N \N \N 2951 \N \N \N 3.97202 HMDB30956 \N \N (377.3372, 1069.9076)(378.3357, 307.895) 9-amino-nonanoic acid Esi+ 0.35800153 \N 3973 \N \N \N \N \N \N \N \N \N \N 8988 \N \N \N 8532 9620 30314 37936 7622 7653 \N 5116 3984 7043 13677 15693 13239 16303 15877 11052 7283 9646 8060 8788 7122 8764 31405 8445 8715 9350 0.35800 \N \N LMFA01100010 (174.14697, 1261.4786)(175.14514, 124.892784)(156.13652, 1760.4187)(157.13545, 177.3252)(212.10281, 272.6325) Aromatized C-1027 chromophore 7857 3413 7343 4965 5422 5362 7372 7558 9374 5895 6400 7030 6985 7637 4667 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 8359 8149 8105 \N \N \N \N 7.10695 \N C11442 \N (846.2556, 637.9767)(847.25616, 517.31)(848.2555, 464.59506) Lambertine 4238 1101 3656 4407 4445 3741 14686 14206 13524 7918 8255 8154 3857 3014 2107 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.06998 HMDB33524 \N \N (1050.3666, 441.00134)(1050.864, 443.4427)(1051.3729, 217.07358)(1051.7285, 93.72111) C14 H41 Cl N18 O2 5781 \N 10664 \N \N \N 3544 \N 5978 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.12500 \N \N \N (265.17276, 2331.4526)(265.6738, 427.59998)(266.178, 685.4075)(531.3239, 154.25334)(551.32916, 195.25) C23 H54 N17 O P2 8564 3389 9541 5332 5902 5495 9005 7647 5523 8240 7409 8261 \N 4085 2581 \N \N \N \N \N 2084 \N \N \N \N \N \N \N \N \N \N 4650 \N \N \N \N \N \N \N \N \N \N 1.03400 \N \N \N (324.20038, 226.108)(647.4326, 533.94147)(648.4254, 275.87714)(649.4214, 499.94067)(650.4194, 330.1362)(651.4169, 257.5431)(664.4535, 308.14502)(665.4402, 104.74)(669.409, 289.622)(671.4115, 347.583) Citalopram aldehyde 5651 \N 3826 6212 6109 6587 5852 7472 \N 9069 10590 9630 5719 4940 2834 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.75600 HMDB60462 C16612 \N (924.27277, 500.01312)(924.7722, 519.1377)(925.2782, 341.89847)(925.7771, 141.86923) C17 H39 N3 O2 6800 \N 6665 \N \N \N 3585 \N \N 8584 6701 7754 6424 5602 \N \N 1521 1019 4304 6773 \N \N \N \N \N \N 2441 3629 \N \N 3111 2794 2062 \N 2067 \N \N \N \N \N 2110 \N 2.41001 \N \N \N (318.3123, 959.7058)(319.31018, 226.6437) C14 H36 N5 S2 7344 8157 \N 6880 \N \N 4793 6440 7154 5907 \N 5022 6966 6611 \N \N \N 3664 11955 14483 \N \N \N \N \N \N 5408 9685 7343 \N 5599 5851 3582 3809 \N 2776 2235 \N 14642 \N \N \N 2.18300 \N \N \N (339.24823, 1800.1533)(340.2501, 450.95526)(341.24884, 415.49896) C31 H61 N7 O 8082 \N 6373 \N \N 5042 4354 4868 4820 8965 \N 9031 7609 8020 4797 7038 7615 7664 4877 \N 7417 7165 7114 7320 9236 8472 8146 \N 6705 7523 8906 7724 6723 6985 6225 6077 5648 6197 \N 7448 7547 8755 6.75997 \N \N \N (548.502, 715.5806)(549.50146, 355.9669) C57 H26 N20 O11 P4 S4 \N \N \N \N 6773 6323 \N \N \N \N \N \N \N \N \N 83964 85661 91590 267470 285765 96774 94065 92870 72588 69157 66159 165413 176648 167985 158784 174881 163310 111528 113264 109107 88291 83259 97569 161540 101980 96417 94912 6.18298 \N \N \N (1418.9968, 10071.801)(1420.0002, 9224.878)(1421.0042, 6881.759)(1422.0061, 2376.0344)(1423.0063, 730.2622) C21 H38 N12 \N 5687 7132 6435 7523 6855 5615 7548 5538 7141 7582 6457 6142 6076 5958 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1527 \N \N \N \N 1175 \N \N 3860 \N \N 879 1.55400 \N \N \N (459.34192, 992.44336)(460.3399, 275.95718) C37 H76 N4 O P3 5839 5476 8514 \N \N \N \N \N \N \N \N \N \N \N 6413 1515 1661 748 \N \N \N \N \N 3414 \N 2522 2404 \N \N 1936 \N \N 3157 2317 \N \N 1537 2231 \N \N 2291 1067 6.05597 \N \N \N (686.5291, 564.9606)(687.5361, 269.44235) C30 H58 N20 9708 2190 6382 9050 11286 8400 7534 7097 6841 \N 6152 3973 5990 5451 2206 5127 5669 6240 6607 11117 \N \N \N 5083 6007 5791 10326 14480 10428 11245 15925 9577 8110 7874 8332 2794 3499 3053 31654 9182 10039 10557 1.95301 \N \N \N (350.2515, 55.19)(699.5145, 134.503)(716.54974, 715.9268)(717.54865, 276.46027)(721.504, 628.6331)(722.50635, 246.6364) C35 H61 N O2 P2 \N \N \N \N \N \N \N \N \N 6393 \N \N 6971 6423 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4.42697 \N \N \N (590.4272, 1048.73)(591.42194, 415.23337)(572.42163, 344.38) LTB4-d4 \N 4457 7304 \N \N \N \N \N \N \N \N \N 10826 \N 3824 \N \N \N \N \N 5098 8294 3805 7754 6401 \N \N \N \N 4944 6710 \N \N \N \N \N 3897 \N 16917 4915 9403 \N 1.57000 HMDB01085 C02165 LMFA03020030 (687.3988, 73.39286)(341.2631, 1826.6512)(342.26575, 394.58133)(323.18112, 812.3087) DG(18:2(9Z,12Z)/16:0/0:0) \N 2242 \N 8044 8857 8916 \N 4039 \N 7365 \N 5815 7420 6892 \N 95213 91622 88052 193862 212144 79921 84115 75681 100439 93317 82927 158940 145542 143818 151751 162235 163391 231004 218927 201185 134227 131608 161946 376116 184820 160864 156904 6.41196 HMDB07243 \N \N (615.49567, 13246.773)(616.49994, 5398.726)(617.50085, 1342.6997)(618.50464, 280.88153) C19 H41 N Esi+ 1.3170025 \N \N \N \N \N \N \N \N \N 7437 7024 7207 \N \N 4821 \N 4161 \N \N 4019 \N \N \N \N 3170 3162 \N \N \N \N \N \N \N \N \N \N \N \N 3642 \N 4157 \N 1.31700 \N \N \N (284.3292, 980.24805)(285.3301, 180.537)(286.3227, 30.675) C22 H50 N5 \N \N \N \N \N \N 6031 6660 5243 2615 3387 14428 9376 \N 5321 \N \N 3026 \N \N \N \N \N \N \N \N \N \N 402 \N \N \N \N \N \N \N \N \N 9842 \N \N \N 4.46901 \N \N \N (385.41296, 978.6481)(386.40857, 302.5182) PI(20:0/18:0) 1738 348 \N 13333 13465 13849 8671 8534 8524 2291 \N 2025 \N \N 362 3669 3483 3578 \N \N \N \N \N 5389 4015 4039 278 \N \N \N \N \N \N 1513 \N 1576 1532 2582 1693 2043 \N \N 8.28992 \N \N LMGP06010924 (895.6229, 261.3943)(896.6286, 180.09166)(912.6525, 568.14374)(913.6548, 317.94916) C29 H66 N24 O P2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6656 31424 28985 27836 32908 33232 28133 30136 26817 28574 21247 26891 35251 35871 38031 24722 31123 28788 27820 29403 27104 25970 \N 29352 24415 \N 28606 28129 5.50501 \N \N \N (415.2739, 1215.0759)(415.77637, 463.8026)(416.26913, 120.17571)(406.26395, 187.97844)(406.76804, 88.39421) C39 H58 N3 P4 6433 \N 5806 5623 6788 6042 7257 7096 6594 6719 7601 6920 7964 8027 4348 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4.07901 \N \N \N (693.3652, 992.0929)(694.37, 427.71143) N-(2-hydroxyethyl)hexacosanamide 4837 \N 6403 \N 2180 \N 7674 8363 7218 7601 10008 9572 6914 7536 1635 \N \N \N 10231 12455 1470 \N \N \N \N \N 5530 6472 4284 \N \N 3140 2489 \N \N \N \N \N \N \N \N \N 4.17202 \N \N \N (440.44574, 880.026)(441.4455, 276.44052)(442.4428, 2107.1792) N-(2R-Hydroxytricosanoyl)-2S-amino-1,3S,4R-octadecanetriol 8213 4448 8264 10420 10649 10136 4882 5292 4731 4769 4600 4129 7712 7870 3863 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7.54495 HMDB35470 \N \N (670.63116, 737.96594)(671.631, 408.324)(672.62714, 178.23131) 2-Octaprenyl-6-methoxyphenol \N \N \N \N \N \N \N \N 1459 \N 3515 3029 10460 13142 8591 3025 2333 2951 6106 7504 \N \N 1277 2785 2725 \N 7109 8143 6502 \N \N \N \N \N \N \N \N \N \N \N \N \N 5.94702 \N C05812 \N (669.5564, 525.4723)(670.55927, 257.14645) PC(16:1(9Z)/P-16:0) 3649 \N \N 13210 \N \N 6882 5926 6143 5736 \N 5438 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4.86999 HMDB08027 C00157 \N (716.56384, 481.79144)(717.56256, 226.70427)(738.5346, 693.04285) C59 H25 N18 O20 P4 \N \N \N 6645 7006 6499 \N \N \N \N \N \N \N \N \N \N 4107 6248 15375 19431 \N 3950 \N \N \N 4844 9476 16025 9305 5787 6038 6149 5830 \N 7741 6067 5632 5757 \N \N 5472 6144 5.57099 \N \N \N (1430.0516, 301.30957)(1431.0522, 238.78587)(1432.0566, 131.07317)(1452.0421, 385.6468)(1453.0421, 302.68274)(1454.0396, 173.47043) C34 H50 N O2 P4 \N \N \N \N \N \N 5736 \N 5231 7754 7712 6081 9457 8602 3163 1589 \N \N \N \N \N \N \N 1091 \N \N \N \N 2725 5384 \N 3855 \N \N 1247 2439 \N \N \N \N \N 1615 1.33800 \N \N \N (629.2865, 1198.5293)(630.292, 416.14066) n-Pentadecylamine 6123 \N \N 9453 10343 12087 \N 3042 4352 4526 2688 \N 6797 9163 5430 3770 3507 \N \N 23309 3054 2828 2706 \N 1958 \N 6017 \N \N \N \N \N 4036 4694 \N \N 3578 4077 \N 3418 3613 3625 1.27800 \N \N \N (228.26732, 1175.7262)(229.26807, 180.85304)(266.2228, 834.8) C19 H43 N3 O2 10177 \N 9256 \N \N 5221 5885 6490 6166 \N 5099 \N 8563 7138 3325 3355 \N 3467 8164 11441 \N \N 1478 1935 \N 1901 3812 5275 3799 4896 4290 \N 3529 4363 3620 \N \N \N 14518 3312 3693 3391 3.12601 \N \N \N (346.34448, 880.36)(347.34357, 205.13725)(348.3412, 59.78926) Glycinoprenol 9 \N \N 1078 12833 13109 12876 10346 10566 10799 2237 2765 2528 761 969 \N 2926 3172 3748 1209 1725 \N \N 358 3311 2932 2745 \N \N \N \N \N \N 859 1155 956 1883 1724 2400 2453 984 \N \N 2.46501 HMDB38538 \N \N (637.6294, 604.5632)(638.63165, 277.759) Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe 7435 4623 7451 3694 3844 3760 8532 8463 8080 7901 7223 7336 7307 9085 6535 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.09398 \N \N \N (609.32654, 652.486)(610.3297, 319.93268)(611.32806, 134.50334) C57 H105 N12 O3 P \N \N 3319 12088 11260 14610 6722 5036 5383 \N 4054 5702 3455 2729 \N \N \N \N 5291 8966 \N \N \N \N \N 1596 \N 2135 \N 6697 7875 1978 \N \N \N \N \N \N 11550 \N \N \N 2.93901 \N \N \N (519.41406, 303.5356)(519.9214, 206.33499)(520.41455, 331.28702)(1037.824, 488.63162)(1038.828, 319.29526)(1039.8312, 120.75215) C38 H44 N3 O P \N \N \N 6320 7196 6782 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.92099 \N \N \N (590.3265, 861.47)(591.3412, 454.62332) C9 H24 N6 O7 P4 10281 4482 10653 5198 5790 5716 \N \N 6745 7158 7484 8396 6022 6553 3674 3322 3980 4069 8941 12759 \N \N \N \N 2331 \N 4750 5637 4716 \N 3407 4060 3712 3752 3597 4988 4187 5007 17576 4820 4144 4845 1.18000 \N \N \N (453.07605, 129.19391)(470.1009, 295.3885)(475.05472, 1032.0941)(476.0588, 88.20148) 3-Deoxyvitamin D3 Esi+ 2.9789653 \N \N \N 5428 \N 9488 \N \N \N 5438 \N \N \N \N \N \N \N 2050 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2.97897 \N \N LMST03020618 (369.35477, 1453.985)(370.3518, 510.57498) C31 H67 N3 P3 S2 6835 2409 7488 8481 8373 8414 7942 7519 7295 6713 7013 6185 7302 6306 3551 4763 4893 5971 11738 14949 \N \N 2891 6809 6070 6391 9709 12213 10487 14492 15693 14091 6033 6165 5493 5138 \N 6085 32140 10448 8668 9817 1.45000 \N \N \N (639.40643, 968.95123)(640.40967, 373.08307)(641.4049, 153.09323) C16 H16 N O3 \N \N \N \N \N \N 6791 \N \N \N \N \N \N \N \N 18923 2096 21141 10305 \N \N \N \N 11240 908 4517 10206 35525 18340 6730 7342 \N 6045 16911 44374 32661 2772 4087 29684 15235 1872 12777 1.25701 \N \N \N (136.06618, 3137.0789)(136.56401, 743.39343)(137.07257, 3751.46)(271.12128, 1289.2714)(272.12112, 382.1275)(293.10092, 319.9222) C14 H33 N4 5247 \N 6224 \N \N \N 3453 5418 \N 9472 9601 9803 5421 6562 \N \N \N \N 19757 16004 \N \N \N \N \N \N \N 2702 \N 11775 14739 14558 \N \N \N \N \N \N 5693 \N \N \N 1.65700 \N \N \N (258.27704, 1965.9769)(259.27698, 392.78122) C7 H9 N2 O14 P S 4105 \N 10239 4679 \N 8102 \N \N 10011 \N \N \N 10073 5004 2200 \N \N 4782 5905 6590 3425 \N \N 3434 4005 3304 4784 \N 3800 4941 5330 \N 3207 4073 \N 3387 3932 \N 5524 3653 4145 \N 1.35670 \N \N \N (204.98251, 1115.9042)(205.48416, 108.49077)(205.98404, 120.5704) C21 H40 N2 P2 \N \N \N \N \N \N \N 10257 \N \N \N 7742 \N \N 2434 \N \N \N \N 19590 \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4185 \N \N \N \N \N \N \N 2.07902 \N \N \N (381.66684, 1300.886)(382.67065, 415.47202)(383.27524, 1357.3899)(384.27844, 355.84003) C33 H48 N9 6303 \N 6956 \N \N \N 5707 4634 8528 10250 8561 11237 4734 6355 1701 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2.05800 \N \N \N (571.41016, 797.4809)(572.4111, 355.5509) Methylpicraquassioside A 9048 1916 8942 5813 6581 5794 8295 8293 8810 6781 6429 6602 8834 7338 2767 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.04897 HMDB38347 \N \N (847.27344, 587.2154)(847.7689, 780.0272)(848.2771, 418.95667)(848.76306, 276.61557) Deoxycholic acid 3-glucuronide Esi+ 6.020993 6605 \N 6393 5496 5903 5737 8439 5933 8017 6394 7197 7548 8237 8811 4968 \N \N \N \N \N 941 2325 \N \N 842 \N \N \N \N \N \N \N \N \N \N \N 2495 \N \N 1718 1589 \N 6.02099 HMDB02596 C03033 \N (569.33307, 782.50195)(570.33734, 355.962)(571.3312, 221.4095) Isomigrastatin Esi+ 3.722018 \N \N \N 4321 \N 3894 \N \N \N \N 10435 \N 9009 \N 6551 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3.72202 \N C15846 \N (490.2832, 813.756)(491.29135, 204.318) C55 H17 N16 O6 P2 6762 2499 7059 5669 4794 5883 4867 3941 5854 11451 9450 10228 9111 9944 5277 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.02497 \N \N \N (1060.1067, 735.964)(1061.1106, 589.2547)(1062.1133, 200.62357) C21 H45 N4 \N 14010 7677 4548 4564 5049 \N \N \N 7648 4589 \N \N \N \N \N \N 3685 3479 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1296 \N \N \N 2696 \N 1.87399 \N \N \N (354.37204, 984.0418)(355.3695, 278.5391) C22 H47 N Esi+ 2.903001 \N \N \N 5928 \N 5086 \N \N 5838 8489 6621 \N \N 9258 \N \N \N \N 4284 \N \N \N \N \N \N \N \N 4684 4939 \N \N \N \N \N \N \N \N \N \N \N \N \N 2.90300 \N \N \N (326.37396, 933.87665)(327.37512, 223.91443) eq-4''-Hydroxymaysin \N \N \N \N 7263 6486 \N \N \N \N \N \N \N \N \N 32256 15600 34744 \N \N 27758 27019 27881 32156 31625 29296 44233 43606 41545 28816 30776 31967 34520 33969 32365 31561 30618 17744 \N 31562 24644 31430 5.50700 HMDB30235 \N \N (1179.305, 245.58653)(1179.8038, 409.47458)(1180.3125, 498.55847)(1180.8074, 649.2669) DG(20:1(11Z)/18:3(6Z,9Z,12Z)/0:0) 3045 \N 2495 18490 18746 18139 3026 3179 3106 3938 3823 3425 \N \N 1303 13462 14021 14311 33614 39987 13452 12375 12858 21432 19845 18677 23572 27504 23469 14068 17138 14786 16674 17406 16574 12986 12789 15021 44435 15637 14305 14979 6.78797 HMDB07394 \N \N (667.52637, 2101.2336)(668.5328, 946.1151)(669.53394, 250.14946) Ganglioside GA2 (d18:1/22:0) \N \N \N 6728 6205 7823 \N \N \N \N \N \N \N \N \N \N 46586 43516 \N 7694 40934 41973 40932 47630 44681 41517 \N 39127 48253 37801 40076 41725 45686 43825 39648 37954 37485 45379 5166 \N \N 41273 5.51699 HMDB04893 C06135 \N (1149.7859, 576.45557)(1150.2882, 415.2575)(1150.7847, 410.982)(1151.2924, 222.82085)(1151.7882, 291.31564) C46 H58 N2 P2 \N \N 5160 \N \N \N \N \N \N 9108 8523 8402 4585 5737 \N 744 \N \N 6594 \N \N \N \N \N 1800 \N 4521 5375 \N 4755 \N 6614 \N \N 3720 3873 \N \N \N \N 6056 \N 1.00400 \N \N \N (701.4135, 484.23438)(702.4187, 274.93503)(723.4012, 288.53888) C55 H86 N O \N \N \N \N \N \N \N \N \N 8305 8211 8247 5123 4742 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4.51503 \N \N \N (777.683, 1065.928)(778.6808, 663.098)(779.6723, 247.11398) Esi+ 5.094005 4202 \N \N \N 3475 5068 16859 \N \N 5848 \N 6179 \N \N \N 8450 9039 9189 \N \N \N \N 4634 \N \N \N \N \N \N 2254 \N \N \N \N 2983 4123 \N 6721 2596 \N \N \N 5.09401 \N \N \N (686.6971, 949.6747)(687.1991, 105.694664)(687.7003, 332.29733)(688.19525, 75.819) C31 H38 N9 \N \N 3901 9669 8201 10506 6568 7317 \N 3999 6177 \N 6189 7028 \N \N \N \N 364 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2.82000 \N \N \N (537.331, 1015.3881)(538.335, 387.4082) C33 H52 Cl N O3 P \N 5561 9988 \N \N \N \N \N \N \N \N \N \N \N 5336 \N \N 38861 \N 30269 \N \N \N \N \N \N \N 33743 \N 19845 \N 29174 \N \N \N \N \N \N 50964 \N \N \N 1.05300 \N \N \N (577.3435, 728.4811)(578.3471, 296.90887)(579.3466, 320.99222)(560.00073, 585.5222)(561.0032, 241.1489)(561.33624, 653.6434)(562.3381, 288.49335)(594.3745, 116.91) C34 H73 N2 S 5427 \N 4886 \N \N \N \N \N \N 8591 8040 7905 \N \N \N \N \N \N 11390 4642 \N \N \N \N \N \N \N \N 5551 \N \N \N \N \N \N \N \N \N 2235 \N 713 \N 7.87297 \N \N \N (542.562, 716.26697)(543.56287, 295.542)(544.5475, 230.3843) C31 H67 N10 O2 3740 \N \N 3660 3658 4567 \N \N \N \N \N \N 13604 13021 6543 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4.66501 \N \N \N (612.55304, 610.4886)(613.5547, 233.89429) Ethyl menthane carboxamide \N \N \N \N \N \N \N \N \N 10671 10548 11027 2901 5399 1288 8490 8294 8533 \N \N \N \N \N \N \N \N \N \N \N \N 3505 \N \N \N \N \N \N 3766 21072 \N \N \N 3.73003 HMDB37834 \N \N (212.19951, 1665.3707)(213.19904, 305.69998) C31 H63 N13 O \N \N \N 13900 13377 11393 \N \N 698 2802 3607 3094 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1661 \N \N \N \N \N \N \N \N \N \N \N 2.30599 \N \N \N (634.5364, 1006.1112)(635.5356, 440.80377) C44 H82 N15 P 7888 4757 9693 \N \N \N 6613 9149 6205 6175 7088 6741 8136 7367 3987 \N 1042 \N \N \N \N \N \N \N 552 \N 1149 \N \N \N \N 1266 \N \N 352 \N \N \N 2063 \N \N 930 6.05898 \N \N \N (852.66846, 548.16315)(853.6721, 349.24368) 2,5-Dimethyl-3-mercaptotetrahydrofuran \N \N \N \N \N 6990 \N \N \N \N \N \N \N \N \N \N \N \N 75417 109576 \N \N \N 5147 9029 \N \N 49432 32401 21282 34667 \N 4584 8814 \N \N 6364 \N 74119 \N \N 15924 0.44000 HMDB32237 \N \N (133.06851, 6556.1)(134.06912, 601.36346)(115.0584, 505.58997)(150.11159, 305.9943) N,N-Diethyl-2-[4-[6-methoxy-2-(4-methoxyphenyl)-1H-inden-3-yl]phenoxy]ethanamine \N 3905 6189 \N 1814 \N 6336 5930 7228 11474 11113 7959 9154 6591 6327 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3466 \N \N \N \N \N \N 1.00500 \N C15328 \N (444.24612, 341.2154)(466.2313, 1228.9908)(467.2437, 480.2969) Bromofos \N \N \N \N \N \N \N \N \N 8217 8422 8688 2681 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4.48701 \N C18965 \N (728.7068, 1589.2949)(729.70496, 488.65002) C10 H9 Cl N4 O24 P3 8315 3389 8445 7190 7203 \N 7868 \N 7732 6513 7331 7113 6893 6095 \N 6452 \N 7517 \N \N 4917 5151 5162 5686 5912 5489 \N 11018 8722 5207 5560 5168 6898 6996 7200 5426 \N 5461 21690 6784 \N \N 1.02900 \N \N \N (349.43192, 1758.3286)(349.9318, 81.85595)(350.43564, 479.73) C43 H90 N5 O 1520 \N 1447 \N \N \N \N \N \N 8111 14945 12138 6148 5004 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3.78102 \N \N \N (693.72156, 721.1943)(694.7253, 336.86996) [6]-Gingerdiol 3,5-diacetate \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7047 22769 21284 18844 27559 \N 16900 16728 15962 20899 20267 19887 21383 23183 20168 29223 31509 18518 19405 21735 21892 14512 13726 17090 \N 18554 10508 15272 1.14001 HMDB40568 \N \N (191.11893, 2429.8823)(191.61935, 901.82227)(192.11847, 229.04308)(381.2301, 366.72543) C60 H96 O5 \N \N 447 7835 7809 7636 10772 \N 7937 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 9.51405 \N \N \N (897.73126, 585.6933)(898.7403, 365.68002)(899.73987, 180.06001) C59 H66 N28 O5 P4 \N \N \N 3002 4864 5265 15194 \N \N \N 7078 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.06801 \N \N \N (1371.4792, 836.576)(1372.4781, 633.882)(1373.4807, 260.82404) 4alpha-Carboxy-4beta-methyl-5alpha-cholesta-8-en-3beta-ol \N \N \N 7193 7039 7057 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.33896 HMDB12165 \N \N (1356.0736, 809.7233)(1357.0726, 748.11664)(1358.0731, 405.77002) C32 H65 N6 7933 1687 8539 19005 19258 19737 1652 1779 \N 2139 2517 3184 5642 4673 1706 \N 2288 2585 16415 29483 \N \N \N \N \N 2836 4785 8599 5339 14350 \N 12810 2434 \N 1694 7030 6424 5921 58044 2907 \N 2520 1.31400 \N \N \N (534.5403, 823.6699)(535.54315, 176.6165)(556.5252, 2452.875)(557.52954, 456.2323) C20 H41 O2 S \N \N 7544 \N \N \N \N \N \N 5868 \N 7937 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2.05898 \N \N \N (346.2937, 1309.4233)(347.28293, 482.3033) C31 H66 Cl2 N5 O3 6555 \N \N \N \N \N \N \N 8303 \N 6725 7295 8200 7949 4792 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.00201 \N \N \N (627.45294, 730.4614)(628.4743, 460.61285)(649.4435, 405.34003) Esi+ 1.0310045 \N \N \N \N \N \N 7121 \N \N \N \N \N \N \N \N \N 2857 \N 3558 3187 \N \N \N \N \N \N \N \N \N \N \N 2689 \N \N 2677 \N 2303 2877 3223 \N \N \N 1.03100 \N \N \N (388.7577, 842.11993)(389.7573, 238.1911)(390.75247, 59.97889) C29 H53 N O P 6401 \N 6369 \N 11336 10113 7317 6753 8210 725 \N \N 8226 8556 4363 7368 7578 7412 \N \N \N \N \N \N \N \N \N \N \N \N 7664 \N 5649 6374 6135 \N \N \N 16534 \N \N \N 2.85700 \N \N \N (463.38968, 181.74416)(480.42517, 490.2279)(485.37814, 1039.2236)(486.37686, 343.6531) C18 H23 Cl N O \N \N 8917 \N \N \N \N \N \N \N \N \N 9008 \N 3524 8164 18269 11182 \N 33041 9784 \N 7183 5309 8767 7035 23054 \N 23217 19941 15503 17507 \N 10307 \N \N \N \N 65765 13527 11306 10531 0.36500 \N \N \N (305.15417, 2906.078)(306.15573, 594.7655)(307.1539, 982.86395)(308.15588, 181.29376) Glycerol 1-(9Z-octadecenoate) 2-tetradecanoate 3-phosphate Esi+ 3.2970128 \N \N 8459 \N \N 6317 7205 6133 7663 \N \N \N \N \N \N 8550 8632 9932 12696 13191 7423 6665 7515 9829 7465 6793 10907 12728 9910 4691 6063 6136 7880 8574 7297 6021 7260 7146 14023 9900 8542 7087 3.29701 HMDB31131 \N \N (647.4648, 1235.2291)(648.4673, 569.62994)(649.47217, 267.77347)(685.42, 210.52502) 6-Hydroxy-8-hexacosanone \N 1589 9398 \N \N \N \N \N \N \N 11457 6185 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3.80198 HMDB35628 \N \N (397.40686, 2021.1274)(398.4011, 684.885) bacteriohopane-32,33, 34-triol-35-carbamate 7858 \N \N \N 5077 7253 7415 7719 8172 \N \N 6042 \N 7906 \N \N \N 1173 \N \N \N \N \N \N \N \N \N \N \N 855 \N \N 530 \N \N \N 920 \N \N \N 1127 \N 6.05100 \N \N LMPR04000014 (295.74445, 659.2146)(296.24005, 393.0631) C46 H78 N12 S 8621 3090 8646 8324 8182 6462 8286 8463 8454 6656 6997 6760 8395 7146 3703 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1543 841 1416 3.30299 \N \N \N (831.6273, 648.80383)(832.62976, 361.83667)(833.6258, 158.96169) Dacarbazine 7220 \N \N \N \N \N \N \N \N \N \N \N \N \N \N 8535 8733 28916 69074 89274 \N 6137 \N 9648 11185 \N 15862 47469 \N 7877 16132 \N 12577 11812 \N 11899 9551 \N 78941 \N 10915 11873 0.45800 HMDB14989 \N \N (403.1459, 116.305)(183.0994, 3175.756)(184.10072, 450.3475)(185.09715, 339.56354)(165.08809, 695.7779)(200.10782, 133.69357) C57 H71 N12 O P 7875 3349 7487 \N \N \N 9851 9982 6630 6388 9453 6685 10589 3563 4951 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3.50099 \N \N \N (971.56805, 698.9824)(972.5711, 437.5808)(973.57227, 162.02333) CE(16:0) 9473 2387 9250 10158 10367 8919 8410 7478 7937 5389 5767 5607 7545 6375 3461 2415 \N 3343 6634 6705 \N \N \N 3193 \N \N 4191 5377 4270 \N 1736 \N 2739 \N \N \N \N \N 6310 \N \N 2380 3.19600 HMDB00885 C11251 \N (625.5927, 833.80023)(626.5917, 387.36368)(627.5858, 105.451546) Trp Lys Glu 7073 4632 7432 10371 11494 11278 3092 \N 4137 5792 \N \N \N \N \N \N \N \N 8862 \N \N \N 2995 \N \N \N \N \N 5835 9597 \N 8881 \N \N \N \N \N 7914 \N \N \N \N 1.31899 \N \N \N (231.61935, 855.18866)(232.12329, 202.99733)(232.62712, 107.40067)(240.13554, 770.26434)(240.62675, 476.05167) C47 H101 N2 O P4 \N \N \N \N \N \N \N \N \N 9924 9907 10178 5403 4958 3231 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3825 \N \N \N 4.49603 \N \N \N (834.69446, 693.35144)(835.6977, 403.7957) C44 H66 N6 O3 P 2509 637 \N 11701 14143 14091 \N \N \N \N \N 3893 3897 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.24791 \N \N \N (379.7545, 857.3643)(380.2548, 503.1043) Strophanthidin Semicarbazide \N \N \N 10329 12095 10514 \N \N 2486 941 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2.94795 \N \N \N (462.2635, 812.41797)(463.26416, 244.798) C20 H46 N5 6598 1706 \N \N \N \N 8578 7937 5822 10298 11043 10763 7291 7652 2583 \N \N \N 4773 6591 \N \N \N \N \N \N \N 2447 \N \N \N \N \N \N \N \N \N \N 2251 \N \N \N 4.07600 \N \N \N (357.38153, 1302.4819)(358.38043, 367.05392) C19 H32 O5 S \N 998 \N 7175 10593 10820 9624 \N \N 4598 \N \N \N \N \N 7392 \N \N \N \N \N \N \N \N 11915 5133 \N \N \N 3768 \N \N \N \N 816 9748 6621 5147 \N \N 4114 \N 2.46999 \N \N \N (373.20648, 247.42374)(355.19388, 1271.7457)(356.1972, 317.95132)(357.1988, 202.92334) C37 H75 N 4765 \N 7468 \N \N \N \N \N \N 12001 11789 6541 3532 7966 4394 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.78801 \N \N \N (534.5934, 871.3575)(535.5968, 356.13126) C40 H78 N3 O12 P \N \N 7311 \N \N \N \N \N \N \N \N \N \N \N \N 964820 376223 1472715 399303 296165 1031684 1099396 1924035 2020010 2023261 1874288 1463296 195552 1395658 865950 869073 1073196 818350 816054 869302 987680 1488163 2028131 201991 2082571 60252 1492428 6.26998 \N \N \N (824.5391, 33609.363)(825.54205, 15026.969)(826.5449, 4216.3794)(827.54535, 1015.13696) Dodecanal dimethyl acetal Esi+ 1.6080087 \N \N \N \N \N \N \N \N \N \N 7312 \N \N \N \N \N \N \N 7416 10826 \N \N \N \N \N \N \N 4368 \N \N \N \N 3695 3414 \N \N \N \N 18059 \N 1650 \N 1.60801 HMDB32246 \N \N (269.18863, 2155.3474)(270.19345, 411.97498)(271.1893, 200.1625) C33 H49 Cl N2 O2 S 9698 2370 11196 3615 6656 6959 7495 9137 7621 7649 8111 8256 9724 8665 2530 3196 \N 3820 9411 13487 \N 2783 1436 3270 1835 \N \N 6853 6027 \N \N \N \N 3170 5165 \N 1131 1769 16535 \N \N 1679 1.39171 \N \N \N (573.3254, 1123.6217)(574.3284, 474.5403)(575.3352, 585.3975)(590.35803, 303.51)(595.3486, 339.72247) C23 H49 N4 7720 \N 7155 \N \N \N 5846 5492 5704 9055 9735 9112 6378 6974 \N \N \N \N 6123 8798 \N \N \N \N \N \N \N 3516 \N \N \N \N \N \N \N \N \N \N 4897 1067 \N \N 5.82699 \N \N \N (382.40378, 920.95404)(383.40335, 258.09396)(404.37994, 376.8367) C31 H50 N12 O3 P 7923 2174 8030 4367 5091 3869 8576 7629 9411 9077 8924 9071 9963 10538 5144 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.51097 \N \N \N (670.40564, 741.164)(671.4045, 322.63867)(687.42084, 475.74167)(688.4224, 201.19916) C28 H48 N6 O4 \N \N \N \N \N \N \N \N 7026 7329 \N 6069 9088 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2.81997 \N \N \N (533.3808, 789.27246)(534.3805, 563.4375) C30 H63 N7 O4 P S 7830 4824 8497 9309 10338 9285 7815 8136 7810 6319 6133 \N 5145 6986 5024 5290 4910 5247 7666 11148 \N \N \N 5469 5301 \N 7697 10486 8042 9401 12115 8403 \N 5313 4548 \N \N \N 29444 9010 7621 8131 1.56400 \N \N \N (649.44806, 1221.7441)(650.4492, 453.8163)(651.43964, 152.064) C52 H100 N16 P3 \N \N \N \N 4402 3715 14060 13081 13868 \N 4863 \N 3896 \N 1300 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2558 \N \N \N \N \N \N 6970 \N \N \N 2.37600 \N \N \N (521.8831, 627.33997)(522.3877, 454.57098)(522.8852, 102.168884) C42 H32 Cl N9 9052 4216 9009 7749 7786 7828 7338 6389 7761 7208 7705 7236 8375 8250 5134 \N \N \N \N 2597 \N \N 502 1033 598 \N \N \N \N 1668 \N \N \N \N 1307 1395 1087 \N 4211 \N \N 668 6.89296 \N \N \N (698.2547, 571.24835)(699.2561, 383.9136)(700.2553, 295.37357) C20 H17 Cl N5 O8 P2 S 7310 4350 7384 \N 4046 \N 8223 8571 9264 8354 9139 7725 7996 7808 6089 \N \N \N 2019 2556 \N \N \N \N \N \N 1506 2422 2007 \N \N \N 1167 \N \N \N \N \N 3554 \N \N \N 1.31300 \N \N \N (585.0126, 393.76846)(602.02954, 765.2905)(603.03064, 221.87402)(604.04364, 320.47598) C31 H63 N7 Esi+ 6.3940043 \N \N \N \N \N \N \N \N \N 7462 6989 6304 8578 7699 \N \N 3256 3179 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 25949 \N \N \N 6.39400 \N \N \N (534.5218, 334.995)(535.51953, 135.48666)(556.50287, 1258.1112)(557.505, 525.7512) C60 H19 N3 O11 P4 S 5452 \N 4763 2560 2515 2375 17049 17075 17211 7177 6596 6290 3694 3603 \N 2535 2412 2328 1353 \N \N 1067 1353 2356 2207 \N \N \N \N \N \N \N \N 1525 \N 1348 1157 \N 2503 \N 1024 645 5.76500 \N \N \N (557.4917, 678.70966)(557.9958, 425.19888)(558.4948, 241.2911) C11 H22 N5 \N \N \N \N \N \N \N 7164 \N 6634 8496 \N \N \N \N 3765 4704 6380 \N 15361 2528 \N 3389 3516 3205 \N 7173 \N \N \N \N \N \N 4760 4662 2593 1348 2472 16167 4624 5194 5015 1.04795 \N \N \N (225.19026, 1914.9385)(226.19478, 313.38428)(227.1951, 161.21)(247.17522, 771.7893) 12a-Hydroxy-3-oxocholadienic acid 12447 2192 \N \N \N \N 7186 \N \N 8224 \N \N \N 7172 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.25298 HMDB00385 \N \N (216.11287, 824.83203)(216.60881, 415.502)(217.1062, 2220.744) C52 H50 N12 O2 P \N \N \N 6288 5090 5462 11595 12563 10692 \N \N \N \N \N 516 \N \N \N 8269 9733 1174 \N 1302 5746 5531 6007 6417 8150 6380 \N \N \N 4954 4758 5114 3443 3604 4477 18187 \N \N \N 1.03700 \N \N \N (906.39874, 1262.1578)(907.4048, 790.03424)(908.4098, 240.26347) Hexaethylene glycol 7898 2172 8650 \N \N 6704 \N 11637 12086 \N 5503 \N 8300 \N 4225 8025 \N 6913 15174 20084 7751 8997 3892 \N \N \N 16711 7871 5699 9918 13008 11055 \N \N 4579 \N \N 8287 71010 9907 8646 10568 0.39800 HMDB61822 \N \N (284.19894, 69.915)(300.67285, 506.4041)(301.20206, 145.51334)(305.15567, 2593.2756)(306.15894, 346.40067) Tetradecylamine 1571 \N 1325 20524 21680 22433 \N 3420 2038 \N 2774 2336 \N 1652 2472 \N 1853 1954 9144 12962 \N \N \N 1627 \N 1232 \N 2772 \N 2040 2625 1920 \N \N \N \N \N \N 25743 2785 2763 2849 1.05000 \N \N \N (214.25131, 1156.9178)(215.25262, 175.4492) C18 H39 N7 O25 P3 10012 3433 9544 10184 9159 10752 5931 5326 5954 7110 6979 6385 8451 7890 5041 2240 2112 2481 7385 9466 \N \N 1046 2320 2080 1912 4349 5525 4168 3707 3841 4083 2456 2833 2259 2641 2834 3522 11994 2253 1943 1667 1.30800 \N \N \N (847.1279, 1247.2216)(848.1331, 311.5152)(849.1475, 103.6509) C31 H46 N24 O15 P4 12116 \N 11184 7222 7356 6485 5940 5875 5518 6260 6958 6614 7855 7882 \N \N \N \N \N 904 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3077 \N \N \N 1.32700 \N \N \N (1119.2596, 1386.6753)(1120.2638, 615.06934)(1121.2667, 180.64285) C46 H91 N4 O P2 S3 10134 \N \N 3112 \N \N \N 4428 6525 \N 8802 \N 10463 \N 9071 37572 33985 36238 \N \N 40327 41193 43236 44128 40916 32165 37777 \N 35393 33901 38717 40268 37382 42349 36805 38979 \N 41763 \N 35246 40277 38904 6.18398 \N \N \N (873.73065, 213.2719)(874.59033, 261.05002)(895.6053, 594.0455)(896.56555, 624.77954) C49 H67 N9 O2 S Esi+ 5.181991 \N \N \N 12842 13040 \N \N \N \N \N \N \N 3283 \N 860 \N 26167 \N 18776 29354 \N \N 21240 14347 \N \N \N 27713 21415 14671 12082 27077 17477 \N 17556 \N 1635 \N 26407 17293 \N 14849 5.18199 \N \N \N (846.522, 905.147)(847.52185, 515.89856)(848.519, 227.54999)(863.5084, 237.97998) C39 H P S2 9170 \N 8210 9110 9909 \N \N \N \N \N 8698 \N 3253 4306 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7.29492 \N \N \N (564.9331, 1180.5758)(565.9395, 687.16003)(566.9327, 137.71) PA(O-18:0/12:0) 6765 3881 5881 \N \N \N 4895 4444 4817 8294 7949 9056 10557 13204 10541 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.78797 \N \N LMGP10020019 (1235.9243, 527.00665)(1236.9303, 560.5775)(1237.9319, 312.83835)(1238.8469, 113.16801) C33 H72 N5 9377 2695 9646 8181 8986 9110 7136 8964 7833 7238 6672 6492 8543 7963 4453 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.99296 \N \N \N (539.5852, 1152.23)(540.5824, 431.88864) LysoPE(0:0/15:0) \N 463 \N 11537 8559 9704 \N \N \N \N \N \N \N \N \N \N \N \N 21490 30465 \N \N \N \N \N \N \N \N \N \N \N 2547 \N \N \N \N \N 1673 \N \N \N \N 1.42799 HMDB11472 \N \N (440.2775, 1394.3226)(441.27896, 470.02753)(462.26495, 450.8) C27 H28 N21 \N 2310 5909 \N 5066 4441 13418 10415 10484 9395 10792 4227 10349 8074 3566 3192 3287 3728 5343 2142 1779 1616 \N \N 2188 2244 4706 5094 4128 3755 3968 4346 3470 2900 3296 2210 2393 2754 \N 2276 2896 2641 1.37835 \N \N \N (647.2904, 968.62427)(648.2945, 393.137) Dodecanoic acid 14489 \N 10541 4187 5971 5739 5718 6484 \N 6872 7297 \N \N 8433 \N \N \N 2452 18845 17356 \N \N \N \N \N \N 6560 \N 8523 \N \N 4928 1370 \N \N \N \N \N \N \N \N \N 1.18500 HMDB00638 C02679 \N (201.18549, 1706.103)(202.18271, 315.1283)(223.16609, 514.3431) Asticolorin A 14063 4015 11064 \N \N \N 5947 8301 7716 7503 9076 6780 7080 6335 3779 2218 3335 2834 7337 10325 \N \N 1828 \N 1755 2046 5314 6977 4510 5883 5175 5348 2940 2605 3570 2730 1791 \N 11330 831 2855 2445 1.35200 HMDB30133 \N \N (270.10645, 1006.097)(270.6054, 289.5387)(539.2005, 810.0281)(540.2009, 264.24918) C36 H73 N \N \N 6197 1193 \N \N 4749 4494 4555 11350 22717 7203 6317 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.11099 \N \N \N (520.57715, 673.16)(521.5793, 249.38889) C47 H67 O2 9145 \N \N 7833 8140 6202 \N \N \N \N \N \N 6895 \N \N \N \N \N 1659 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3.26300 \N \N \N (664.5173, 1570.2767)(665.5262, 966.2783)(666.5313, 375.665) C29 H59 N3 S \N \N 8370 \N \N 3558 6974 7523 7522 9595 8844 9072 7622 7484 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.27500 \N \N \N (482.45306, 1594.471)(483.44727, 575.703)(484.45322, 325.181) C10 H22 N O2 S \N \N \N 10304 \N 11893 \N 4662 \N \N \N \N \N 3771 \N \N 25339 \N \N 12518 \N \N 9061 14630 \N \N 17927 \N 11268 \N 7671 \N \N \N \N 6652 14393 7962 10052 3583 \N 7404 0.95747 \N \N \N (463.6795, 913.3546)(464.28036, 373.21667)(465.26477, 922.5342)(221.155, 1407.8912)(222.15564, 261.28333)(223.16327, 574.1189)(238.1712, 60.77) C42 H82 O P 5011 \N \N 12624 15700 26455 \N 2930 2267 1800 \N 1725 4427 3654 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 340 \N \N \N \N \N \N \N 7.17096 \N \N \N (634.6135, 214.37447)(635.6165, 148.16)(656.6023, 539.6472)(657.6018, 292.46088) DG(14:0/18:3(9Z,12Z,15Z)/0:0) 11449 8627 12884 6907 6198 4836 5115 7130 5095 5274 5674 7150 11779 9626 7230 6286 6087 6193 6428 \N 6573 6689 6279 9893 9253 7709 8623 6926 6846 14149 14210 7460 9732 10101 8796 7586 7777 8781 14572 10728 9670 8384 6.24698 HMDB07018 \N \N (563.4645, 948.4205)(564.4687, 361.30637) C46 H83 N10 O2 5339 1775 4549 \N \N \N 5020 4910 5193 13752 14460 14332 9015 8460 5418 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4.46299 \N \N \N (808.6785, 888.0176)(809.68, 501.55835)(810.68225, 123.25801) Esi+ 5.126931 5060 6989 10388 11341 11496 11092 \N \N \N 2334 \N \N \N \N 2792 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.12693 \N \N \N (494.56363, 811.9125)(495.56604, 294.03754) C23 H49 N4 Esi+ 2.4329753 8663 3851 9367 \N \N \N \N 4733 6497 9463 9391 9839 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2.43298 \N \N \N (382.4032, 787.0238)(383.4008, 211.40125) PE(18:3(6Z,9Z,12Z)/18:2(9Z,12Z)) Esi+ 4.747047 \N \N \N \N \N 7730 \N \N \N \N \N \N \N \N \N 12611 15011 14971 50761 63967 12925 13216 13078 12892 14185 13588 32467 44654 33124 10124 11350 10474 11215 12822 8690 9566 7346 10416 59872 12999 12408 12214 4.74705 HMDB09126 C00350 \N (738.5057, 1339.7659)(739.50714, 714.3123)(740.5099, 212.80406)(760.49097, 593.41235)(761.4814, 350.3621)(762.4983, 225.67722) C42 H69 N12 O3 P4 9078 8097 8804 \N \N \N 8942 8529 7720 7488 7574 6982 7461 5195 6980 4320 4857 3604 \N \N \N 5214 5213 5036 4648 4048 \N \N \N \N 3506 \N \N 4210 3365 3880 3676 5545 \N 5528 4592 5407 6.07308 \N \N \N (914.4637, 715.19885)(915.47437, 397.60168) Hexazinone \N 2300 7352 7065 7000 \N \N 17989 8743 6195 \N 5263 \N \N \N \N \N \N \N 10636 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 10748 \N \N \N 1.29799 \N C10926 \N (505.3282, 1238.634)(506.3336, 408.487)(253.1659, 905.47003)(254.16934, 128.31)(275.1456, 166.095) C34 H73 N3 O3 15599 5393 16989 \N \N 629 6967 7121 6641 6114 6113 5854 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 8.11299 \N \N \N (572.57434, 998.729)(573.5729, 437.22598)(574.56836, 148.81778) C38 H55 N5 O3 P 7780 \N 7884 7976 7804 7867 \N 7943 \N \N 10335 10485 8276 6562 2355 \N \N 2081 \N 5848 \N \N \N 3005 \N 3105 2886 4151 \N \N \N \N \N \N \N \N \N \N 4757 \N \N \N 2.27501 \N \N \N (661.4075, 298.6411)(678.44635, 368.16644)(679.4467, 236.2025)(683.3943, 365.31943)(684.3974, 169.78888) C32 H46 N6 O2 10126 6235 \N 3615 4977 \N \N 9973 \N 13262 8917 \N \N \N 5006 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1534 \N \N \N \N \N \N \N \N \N \N 1.04199 \N \N \N (547.3788, 737.31573)(548.37335, 319.86166)(549.372, 57.309998)(569.36664, 436.89114)(570.372, 256.61142) Esi+ 6.4579372 \N \N \N \N \N \N \N \N \N 11822 \N \N 6319 5157 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 399 \N \N \N \N \N \N \N 6.45794 \N \N \N (763.8417, 646.475)(764.3411, 151.59)(764.84717, 227.45499)(786.8325, 180.61333)(787.343, 77.119995) C34 H74 N6 O2 P2 6006 \N \N 10029 10608 11566 \N \N \N \N \N 724 \N \N \N \N \N \N 384 \N \N \N \N \N 534 \N \N 1328 \N \N \N \N \N \N \N 1198 \N \N \N \N \N \N 7.37395 \N \N \N (661.5415, 529.17114)(662.5443, 191.93556) C35 H75 N6 O 8633 4261 8347 6200 5362 6169 12038 11518 10558 8617 10530 8790 7941 4672 3170 \N \N \N \N \N \N \N \N \N \N \N \N \N 1107 \N 1428 \N \N \N 833 \N \N \N \N \N \N \N 6.59996 \N \N \N (596.6065, 922.0417)(597.6072, 383.80444) Esi+ 1.0321343 11258 3877 10016 8360 8514 7407 9971 10960 7477 6394 7527 7550 7682 6147 3667 4016 \N 4947 10137 \N \N 2498 2439 \N \N \N 5296 6441 5358 \N \N 2910 3957 3845 2830 \N \N \N 11638 3867 \N 3248 1.03213 \N \N \N (592.424, 1338.0773)(592.93616, 1071.1447)(593.4215, 995.76) C34 H74 N5 9246 3294 9313 6231 \N 5628 8864 8696 9106 9075 9151 9667 8348 8259 4333 \N \N \N 1388 391 \N \N \N \N \N \N \N 633 \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7.21695 \N \N \N (553.5995, 1054.2776)(554.5981, 425.28998) C37 H53 N3 O2 P 6217 \N 6904 \N \N \N \N \N \N \N \N \N 8108 11985 5878 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5805 \N \N \N \N \N \N \N 9949 \N \N \N 1.73401 \N \N \N (603.394, 519.18286)(604.39856, 220.97289)(620.4374, 640.64996)(625.3909, 240.18001) Deoxygedunin \N \N 6023 8411 8296 5556 8147 6229 8963 8362 8098 8865 8108 12044 4617 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3.45500 \N \N \N (467.2458, 843.2523)(468.25436, 279.06232) C26 H48 O4 7343 \N \N 12638 13328 11806 \N 3724 4757 5619 \N \N 7550 7729 3861 \N 2227 \N \N 10053 \N \N \N \N \N \N \N 2580 \N \N 4760 \N 2511 \N \N \N \N \N 4189 \N 1789 1599 3.81599 \N \N \N (425.36093, 853.7099)(426.37048, 279.4578) Esi+ 7.603002 7300 \N 7966 \N \N \N 6806 \N \N 8059 \N 9144 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7.60300 \N \N \N (594.62646, 923.236)(595.63336, 603.408)(596.62585, 233.602) Esi+ 1.002001 7983 3619 7303 3985 4333 4192 7375 6412 7284 11555 12145 13459 10636 11909 5988 699 \N 1100 1963 1911 1423 1147 \N \N \N 1059 2151 2039 1788 1705 1809 \N \N 1205 1228 \N 1381 1407 \N 1586 1378 1534 1.00200 \N \N \N (421.49442, 667.91376)(422.4985, 160.19383) Esi+ 7.1789794 6015 \N 6040 15455 13834 14937 \N 5571 2790 4452 4371 \N \N 5368 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7.17898 \N \N \N (640.59314, 461.75604)(641.5918, 208.10501)(642.598, 824.646) C33 H2 N O2 P S4 \N 6067 \N \N 6743 \N 12410 \N \N \N \N 6317 \N \N \N \N \N \N \N 18442 7279 \N \N 10898 10864 \N 13232 12678 9200 \N 5561 \N \N \N \N \N 5989 \N 40656 10297 \N \N 1.03300 \N \N \N (603.8773, 5437.617)(604.8816, 2102.0986)(605.88275, 1152.4761) MG(0:0/20:4(8Z,11Z,14Z,17Z)/0:0) 9842 3999 11085 9991 7536 9183 7152 6923 7212 7787 8781 7003 8675 8914 4221 \N \N \N \N 21086 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 31958 \N \N \N 2.83299 HMDB11549 \N \N (379.28357, 1912.2648)(380.29083, 560.9212)(361.2585, 160.26817) C18 H44 Cl2 N6 O4 \N \N \N \N \N \N \N \N \N \N \N \N 7890 \N \N 21346 37826 32159 \N 20448 18338 7029 20904 32352 14567 38490 \N 20576 26285 \N \N 8366 17047 16655 44658 \N 13928 14325 45555 31129 36850 12904 1.05601 \N \N \N (479.2893, 901.22205)(480.29233, 290.4761)(481.27863, 530.45825)(461.2808, 1418.3174) CE(18:0) 9527 \N 9195 \N \N \N \N 8461 8246 6583 8376 7838 8141 7265 5570 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1032 \N \N 6.05899 HMDB10368 C02530 \N (653.6259, 493.31912)(654.6206, 354.69998)(655.6277, 562.3745)(656.6244, 302.023) C42 H83 N O2 4469 \N 3992 18190 19656 17401 1194 2070 \N 2137 2443 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 9.19303 \N \N \N (634.64984, 653.17554)(635.65356, 260.99554)(656.6308, 346.08667)(657.6324, 161.68501) Monoisobutyl phthalic acid \N 8190 \N 4738 \N 4440 \N \N \N 14447 \N \N \N \N \N 31232 29992 38887 207788 275389 17821 \N 14254 19773 22041 20324 59011 77159 56357 26942 25196 20472 37714 34287 31157 23563 26884 31412 102577 \N 19457 23553 0.92500 HMDB02056 \N \N (223.09964, 5536.5435)(224.09825, 1416.5023)(205.08678, 1680.2507)(261.0476, 288.705)(245.08122, 4301.2383)(246.08751, 717.6938) C40 H62 N10 P3 \N 3051 4684 \N \N \N 11907 12361 11172 5566 7153 7824 \N \N \N 18311 19279 17855 8272 \N 13811 13378 14248 17299 19520 16819 9559 11292 11423 9699 9984 10383 12955 12855 12337 16088 15619 16394 6572 12584 14730 13306 5.10200 \N \N \N (776.44366, 966.3556)(777.4495, 536.6509) Tetranor-PGF1alpha \N \N 5650 10144 11696 10614 5557 4939 \N 7675 9038 8355 6576 7431 \N 6114 \N \N 9034 11898 4762 5236 \N 5823 \N 4677 6378 7339 7466 3964 6487 5204 5099 \N 5153 4574 4554 5822 10305 \N 5332 \N 2.81201 \N \N LMFA03010213 (301.20493, 1809.2959)(302.20773, 374.35162) C20 H41 N 5227 4460 4876 \N 4943 \N 6999 7905 9377 12340 14701 9757 7002 9639 6458 1784 1315 \N 9726 14009 1698 \N \N \N \N \N 4333 5527 4064 1892 \N 2441 2252 \N 2378 \N \N \N 13831 1809 \N \N 1.43600 \N \N \N (296.33054, 1014.18134)(297.33093, 221.49855)(318.3131, 416.53253)(319.32068, 150.01666) N-Palmitoylsphingosine Esi+ 7.3109317 8629 4114 10602 6901 8169 6228 9213 8104 8356 8035 7878 9284 8217 8061 \N \N \N \N \N \N \N \N \N \N \N \N \N 1568 \N \N 2998 \N \N \N \N \N \N \N \N \N \N \N 7.31093 HMDB00790 \N \N (538.52344, 827.7131)(539.5263, 345.35687)(540.5263, 143.69135)(560.5056, 211.04813) C41 H89 N12 O2 P S3 10432 4167 \N 8336 8653 9189 \N \N \N 7392 7956 8117 7989 7641 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.03399 \N \N \N (455.31412, 1336.613)(455.81476, 678.762)(456.31372, 436.708) Tetradecylamine Esi+ 1.0510027 1571 \N 1325 20524 21680 22433 \N 3420 2038 \N 2774 \N \N 1652 2472 \N 1853 1954 9144 12962 \N \N \N 1627 \N 1232 \N 2772 2964 2040 2625 1920 2528 \N 1512 \N \N \N 25743 2785 2763 2849 1.05100 \N \N \N (214.25136, 1130.7052)(215.25284, 169.89484) C9 H14 N O9 S4 \N \N \N \N \N \N \N \N \N \N \N \N \N 7989 \N \N \N \N \N \N \N \N \N 655 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.36201 \N \N \N (204.9843, 1405.24)(205.48645, 190.17)(205.98694, 344.14502) C37 H73 N O20 P 4177 \N 4379 19088 18836 19212 \N \N \N 1130 1337 \N \N 2561 1213 2003 \N 3023 10414 16877 \N \N \N 1919 2067 2290 3169 7284 4208 12023 14515 11449 1946 2155 2338 5843 5566 5685 20296 1686 1775 1926 1.31200 \N \N \N (883.45386, 1774.1311)(884.45764, 730.74207)(885.4648, 296.88135) C32 H63 N6 O2 \N \N \N 8046 7602 8331 \N \N \N \N \N \N \N \N \N \N \N \N 2887 3932 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.90700 \N \N \N (564.5094, 720.182)(565.51074, 232.54202) C33 H62 N17 O S 6683 1246 7123 20614 20157 20832 3695 3686 4260 5506 5788 5513 6150 6211 2636 \N \N \N \N 6258 \N \N \N 2229 \N \N \N \N \N 30061 33855 \N \N 530 \N \N \N \N 4170 \N \N \N 2.27800 \N \N \N (745.5114, 1254.3936)(746.51416, 573.7024)(747.5109, 178.96895)(767.4943, 226.53285)(768.49854, 114.995) 2E,4E,8E,10E-Dodecatetraenedioic acid \N \N \N \N \N 8008 \N \N \N \N \N \N \N \N \N 24897 30867 \N 203296 284365 15807 \N 10260 19872 19530 \N \N 70746 54444 \N \N 20656 37212 31633 30353 34567 23386 35464 106681 \N 24996 22293 0.92400 \N \N LMFA01170008 (223.09921, 6092.4116)(224.09805, 1711.2736)(205.0878, 1806.08)(245.08124, 4679.3813)(246.08794, 767.7328) C51 H104 N4 O2 P4 7269 1680 7539 9461 9194 \N 8408 9648 8848 8399 8106 8195 10052 10303 5118 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 8.36993 \N \N \N (929.7172, 578.1128)(930.7234, 403.04538)(951.6992, 562.5464)(952.7043, 383.125) DG(20:4(5Z,8Z,11Z,14Z)/20:3(5Z,8Z,11Z)/0:0) 3976 \N \N 11231 10750 10969 \N \N \N \N \N \N 8235 6906 4111 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3229 \N \N \N \N \N \N \N \N 265 \N 3.31001 HMDB07516 \N \N (667.53125, 228.20715)(684.55835, 792.55444)(685.54645, 406.45557) Punicalin \N \N 3389 6561 6779 6729 23614 \N \N 7233 7215 6928 5737 6272 \N \N \N \N \N 4387 \N \N \N \N \N \N \N 731 \N 4068 4594 \N \N \N \N \N \N \N 8201 \N \N \N 3.71000 HMDB39205 \N \N (783.0725, 456.61603)(783.57025, 454.4953)(784.076, 169.74927)(784.56805, 84.74286) C15 H36 N6 \N \N \N \N \N 5516 \N \N \N 8912 \N \N \N 9710 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3.09698 \N \N \N (301.3063, 1346.1632)(302.30423, 455.92334) C20 H43 N Esi+ 2.4030106 4810 \N \N 12936 12955 11311 3814 6445 6374 6973 \N 4783 11335 8032 6853 7016 6719 6257 17567 14661 4415 5540 5603 3435 3445 \N 14321 18267 13503 7933 10293 9769 8563 8327 9669 6321 6112 7205 14489 5412 5187 5015 2.40301 \N \N \N (298.3447, 1589.47)(299.34637, 345.29608) C59 H27 N19 O11 P4 S \N \N \N 16606 15997 17183 \N \N \N 2786 2442 2537 3530 3467 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.03899 \N \N \N (1334.0878, 644.0763)(1335.0912, 522.6175)(1336.0868, 230.26877) C51 H64 N O9 5408 5168 5313 \N \N \N 4686 4270 5231 13165 13437 12844 9317 7952 10309 \N 2181 3103 15828 15476 6156 6422 5662 2768 2720 2666 10581 12918 10491 8100 8884 8608 3790 5813 5072 4838 4287 5315 12846 6073 6077 6411 0.99900 \N \N \N (835.46497, 1729.0243)(836.4714, 911.5559)(837.47284, 376.75366) C9 H20 O4 \N 7077 11223 \N 946 \N \N \N \N \N 8586 \N \N 10510 10294 18719 17236 18895 63830 85760 10357 14193 \N \N 11051 \N 24799 29835 25254 28261 30148 17165 18791 18331 18548 14674 14699 14421 74054 \N 16879 15380 0.49800 \N \N \N (193.13826, 956.8072)(231.0917, 116.52799)(210.16505, 346.83963)(215.12547, 3650.1116)(216.13043, 653.8)(217.1242, 148.92307) Esi+ 1.3140008 8219 2963 \N 14251 16924 15246 4581 \N 4316 2144 \N \N \N 4350 \N 7358 5912 6913 17455 21511 1901 2495 \N 7319 7227 7491 \N \N 9472 15228 \N 15560 6257 \N 7060 \N \N \N \N \N 7532 \N 1.31400 \N \N \N (289.36282, 2671.279)(289.8622, 229.1668)(290.36435, 310.54678) C35 H74 N4 O13 P S \N \N \N \N \N \N 8555 9380 11579 \N \N \N 5639 7239 6307 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.26499 \N \N \N (822.4777, 2038.2316)(823.4853, 661.92004)(824.48236, 284.29666)(844.4619, 193.42499) C35 H74 P S 12749 4611 12372 \N \N \N \N 6948 \N 6938 6521 6774 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.43596 \N \N \N (558.5336, 1109.0787)(559.5317, 531.22144)(560.52234, 222.56601) C52 H17 N13 O11 S5 12893 2141 11612 4608 5055 \N 9842 11706 11087 7390 7453 6803 10390 8864 4041 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.04997 \N \N \N (580.498, 406.16003)(580.997, 307.59454)(581.4937, 309.09726)(1159.9849, 429.94998)(1160.9851, 314.44217)(1161.9833, 297.13004)(1181.9723, 217.28084) C41 H78 N6 P 7952 3123 8168 7966 7486 7789 9655 8832 9248 8470 9208 8692 10396 9584 5453 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 8.35893 \N \N \N (686.6091, 1059.2274)(687.615, 560.9814) (5Z,7E)-(1S,3R,25S)-26,26,26-trifluoro-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol 2937 9531 13652 11157 10978 10232 6986 \N 10530 3407 2896 3039 12256 14090 2314 3201 3734 1755 \N \N \N \N \N 3744 4100 \N \N \N 740 4507 \N \N \N 2286 2494 2259 \N \N 1542 \N 2521 2164 6.18198 \N \N LMST03020133 (963.58795, 501.4455)(964.5984, 357.5363)(965.6008, 171.29639) Hexanal octane-1,3-diol acetal 10068 5888 \N 10459 9737 8070 4923 8646 6199 9148 8082 8221 10294 6740 7619 4444 \N 4932 8996 11668 \N 3250 3008 4842 \N \N 6610 7402 6559 5952 7075 3503 4562 5653 \N 4417 3709 \N 13719 4435 4941 4486 2.15500 HMDB32318 \N \N (229.21465, 832.5237)(230.21452, 117.66056)(211.20168, 420.63992)(246.23882, 154.21751) C36 H60 N3 O2 S2 8273 3182 10478 9256 \N \N \N \N 6804 8787 7755 8742 9240 9072 \N \N \N \N \N 7052 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6613 \N \N \N 2.27899 \N \N \N (631.41925, 794.0108)(632.42426, 324.14917)(633.41925, 124.2275) MG(0:0/24:1(15Z)/0:0) 8319 \N \N \N 8363 7809 \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1693 \N \N \N \N 1331 1011 \N \N \N \N \N \N \N \N \N \N \N 1448 \N \N \N 5.16600 HMDB11559 \N \N (441.39413, 443.494)(463.37698, 601.8471)(464.37323, 265.95428) C34 H73 N4 Esi+ 9.235917 9444 \N 3809 8165 8091 6544 7497 8018 7591 3169 10116 9106 14262 14386 4879 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 9.23592 \N \N \N (538.5897, 676.05646)(539.5921, 230.73643) C20 H36 N3 O4 S 11065 \N 6415 12255 12341 \N 1652 5537 \N 8147 \N \N \N 8617 \N \N \N \N 2941 3455 \N \N \N \N \N \N \N \N \N \N 8510 \N \N \N \N \N \N \N 3548 \N \N \N 2.26900 \N \N \N (415.24954, 2073.9282)(416.25684, 524.4859)(417.25095, 148.0843)(437.2281, 279.65002) C35 H54 N5 P2 \N 10267 4575 22358 \N 2665 \N \N 5012 5766 5073 5257 4702 \N 17011 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.33595 \N \N \N (607.3934, 800.666)(608.3954, 369.45303)(645.36346, 79.85875)(629.3779, 541.779) C49 H69 N6 O P2 \N \N 857 12534 9825 13182 \N \N \N \N \N \N \N 5031 \N 26581 24252 26960 \N 71216 25576 19719 16217 34832 8598 \N 47717 \N 61698 21222 36797 32144 42731 31549 36188 28703 36501 37817 64001 25350 27478 27211 4.93701 \N \N \N (410.76285, 455.32336)(411.27695, 343.018)(820.5094, 1092.5427)(821.5105, 606.0785)(822.51495, 178.54889)(802.4854, 102.03) 1-O-alpha-D-glucopyranosyl-(2-hexadecanoyloxy)-eicosan-1-ol \N \N \N 9846 9745 9783 8120 9260 8509 2757 \N \N \N \N \N \N 3524 3623 1772 \N \N \N \N \N 3397 2714 \N 1300 \N \N \N \N \N \N \N 2070 2265 2384 \N 1760 \N 1018 2.47100 \N \N LMFA13010004 (715.6061, 631.01544)(716.60767, 313.27335)(717.6025, 133.29999) C8 H24 N6 25522 5883 3881 \N 6301 \N \N \N 3860 22904 4216 3790 \N 3954 2757 7380 8167 9895 21359 30149 5226 3961 5524 4997 6291 6223 11864 16879 11591 11502 12381 10562 7951 8035 9381 7355 7265 7794 40574 7362 7493 7174 1.34976 \N \N \N (205.2114, 2985.9873)(206.21455, 312.07678) C10 H14 P \N \N \N \N 5951 \N 10019 6373 \N \N \N \N \N 10892 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4.52703 \N \N \N (166.09003, 1808.3125)(167.08875, 201.7375)(148.07823, 877.05) PA(15:0/16:1(9Z)) 8667 5868 9206 10390 10443 9350 5170 9573 9190 7375 8253 7101 \N 7471 \N 3997 4603 4922 7313 8812 \N \N \N 5768 \N 4333 8007 8303 7042 7379 11228 7711 7128 5835 5324 \N \N \N 20993 8424 7010 7970 2.02600 \N \N LMGP10010918 (633.4527, 1100.4274)(634.454, 420.09122)(635.4521, 78.60714) C33 H69 N13 O 8015 1204 6737 9511 10042 7971 11283 11374 9984 8224 11470 11392 8015 8239 2126 1308 1347 1462 8637 11460 882 543 555 1670 1533 1488 3621 4666 3148 6187 7847 3144 1822 2348 1987 866 \N 1090 10346 979 935 \N 2.90701 \N \N \N (664.5827, 785.7175)(665.5842, 324.9915) 6,8-Di-O-methylaverufin \N \N \N 8391 \N \N \N \N \N \N \N \N \N \N \N 9720 9284 9940 13843 15635 6802 6134 6474 8507 8394 8386 16227 14782 15138 9613 9097 9683 12687 12997 12308 9612 10568 11569 11247 10002 10120 9373 5.66100 HMDB35465 \N \N (1227.3181, 273.47067)(1227.8185, 474.38104)(1228.3226, 268.70215)(1228.8184, 252.69681) C26 H55 N4 Esi+ 5.0530243 \N \N \N 3796 \N \N 9089 10309 \N 9767 \N 9754 \N 7674 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.05302 \N \N \N (424.4484, 960.295)(425.44717, 283.02002) Tecostanine 2232 \N \N \N \N \N \N \N \N 12097 10829 10720 \N 6131 \N 6951 6318 9339 \N 2296 \N \N \N \N 1476 \N \N \N \N \N \N \N \N \N \N 1031 3828 \N 21215 \N \N \N 3.72803 \N C09989 \N (184.16829, 1426.6115)(185.16806, 207.51384) C20 H28 6760 \N 8513 8650 8517 7202 8855 8501 9128 7480 9967 9638 9912 9361 5473 \N \N \N \N \N \N \N \N 352 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.98100 \N \N \N (269.22803, 1545.0786)(270.22595, 368.91068) Esi+ 2.9880142 \N 2321 4698 16005 15409 15317 \N \N \N \N 3385 6893 6293 9107 4976 4456 5369 6376 16260 21307 4431 4658 4326 5976 5768 5392 9784 13496 9251 4327 4211 5202 5433 6262 6781 5120 4422 5287 26682 5360 5542 5572 2.98801 \N \N \N (438.5011, 970.3342)(439.50482, 308.10077) Ceramide (d18:1/20:0) 4193 \N 4377 \N \N \N 16937 18262 16511 5033 5310 4064 \N 1433 \N \N \N \N \N \N \N \N \N \N \N \N 1349 1335 1565 \N \N 1541 \N \N \N \N \N \N \N \N \N \N 7.76698 HMDB04951 C00195 \N (594.5855, 1064.1454)(595.5895, 497.11536)(596.5893, 251.56) PI(18:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z)) 3528 \N \N 20592 \N \N \N \N 2984 7288 6918 7129 9374 9954 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.86999 \N \N LMGP06010848 (883.524, 195.9075)(865.52673, 183.8175)(900.5639, 502.82498)(901.5554, 333.55124) C9 H4 Cl3 P S5 \N \N \N \N \N \N \N \N \N 10477 \N 10787 \N \N 4195 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.25304 \N \N \N (816.5511, 1000.39667)(408.7749, 358.99)(409.76865, 115.35667) C32 H52 N18 O4 P2 9269 8305 9518 \N \N \N 10279 9551 10601 4866 \N 3903 9764 7973 9501 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.16895 \N \N \N (815.3972, 1307.9827)(816.3982, 610.45905) Lepidiumterpenoid \N 3210 7912 6917 \N \N 9242 6360 10764 9541 7718 10829 10032 11538 7980 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3.31099 HMDB36844 \N \N (405.37524, 1505.515)(406.37192, 571.5374) C22 H47 O S3 6973 4106 6378 \N \N \N \N \N \N 10789 12044 11288 12396 5817 6755 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2.69600 \N \N \N (424.28427, 1250.5233)(425.2897, 419.5778)(426.28534, 254.46443) (6R*,8S*)-6,8-Tetratriacontanediol 10659 \N \N 23073 \N \N \N \N \N 4373 \N 4284 7547 7183 2532 1210 \N \N \N \N \N \N \N \N 1740 \N 3236 \N 3841 12794 \N 10422 \N \N \N \N 4683 \N 72605 \N \N \N 1.31400 HMDB41073 \N \N (533.5348, 3983.4802)(534.03845, 373.70135) Behenoyl-EA Esi+ 2.60001 \N \N 6109 \N \N \N 11131 9976 7724 \N \N 9074 7155 \N \N \N \N \N 10911 15335 \N \N \N \N \N \N 4809 7231 5280 4176 2513 2322 2922 2476 \N \N \N \N \N \N \N \N 2.60001 \N \N LMFA08040052 (384.3819, 1287.1031)(385.38095, 419.0494) lysoPC(28:0) 10672 \N 9095 9051 9341 7266 7829 9191 6273 \N 9309 7588 7769 8980 \N 1022 \N \N 1659 \N \N \N \N \N \N \N \N 1724 \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3.25928 HMDB29206 \N \N (664.51666, 1356.57)(665.5257, 833.7206)(666.53107, 337.92935)(686.50806, 307.2575) C43 H84 N4 P3 6587 3609 7327 6031 6170 6184 4734 5447 5807 16198 15246 14793 11649 11458 6911 12173 13089 11825 7753 10648 5059 4646 4256 9100 8444 8481 10731 11098 9792 9913 10434 8263 5017 5182 5541 8729 8754 8708 21059 7263 6999 6665 3.72501 \N \N \N (750.5991, 714.11487)(751.6017, 382.70898) C32 H66 N9 O3 S 9154 4106 10419 7858 9495 8787 12309 12255 13319 7621 8322 7909 2579 5543 \N \N \N 8369 18787 24164 \N \N \N \N 2149 \N \N 8386 5529 39857 42541 40427 \N \N \N \N \N \N \N \N \N \N 4.79999 \N \N \N (657.5013, 147.28786)(674.53436, 435.3895)(675.53186, 181.98051)(679.49066, 1314.3378)(680.4916, 555.4539)(681.4899, 150.47182) Nummularine F 7039 \N 6579 \N \N \N 9551 \N 7950 9125 \N \N 11051 \N \N \N \N \N \N \N 3460 2872 5875 \N 4082 5255 \N 4661 \N \N 4555 5830 \N \N \N \N 4724 \N \N \N 6082 5749 2.00000 \N C10011 \N (215.1304, 238.33267)(429.24982, 990.89935)(430.25253, 226.1053)(431.24872, 272.00058) C37 H70 N16 P2 6945 2120 6886 6885 7226 7033 9932 9432 10638 11435 11668 12089 10746 10487 4772 \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2599 4036 2832 \N \N \N \N \N \N \N \N \N \N 4.26798 \N \N \N (801.5519, 865.1966)(802.55426, 467.62054) C20 H43 N Esi+ 2.57999 4619 \N \N \N \N \N 4875 6795 7283 8165 \N \N 11770 16419 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2587 \N \N \N \N 2.57999 \N \N \N (298.34387, 1183.5352)(299.3441, 272.54623) C29 H51 P3 \N \N 4048 \N \N \N 13382 \N 9464 \N \N \N \N 7438 \N \N \N \N 73421 106264 \N \N \N \N \N \N \N \N \N 22239 26730 6553 \N \N 11222 \N \N \N 32922 \N \N \N 2.80900 \N \N \N (493.32773, 3220.5427)(494.33368, 1103.3192)(473.33032, 260.224) C48 H84 N O3 P2 S3 \N \N \N \N \N \N \N \N \N \N 10960 6248 \N \N \N 42200 52849 56403 59533 64173 43258 39437 43637 50764 50650 51390 56058 47517 63001 20059 44540 26123 37685 46042 38002 27981 32609 23711 35404 25479 25341 34450 5.15702 \N \N \N (881.5155, 1086.4692)(882.519, 580.03406)(883.5259, 355.92102)(903.5039, 488.8123)(904.50336, 278.34964)(905.5134, 425.49115)(906.51556, 198.74115)(907.52856, 680.32996)(908.5311, 382.21805) 2,4,6-Tribromophenol \N \N \N 14100 13272 13491 \N \N \N 7921 7699 7760 5763 5656 1801 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.74600 HMDB29642 C14454 \N (1022.2986, 492.10443)(1022.8005, 659.22675)(1023.30316, 392.29333)(1023.7991, 209.15335) C20 H46 N7 P 10753 8480 8267 \N 7415 \N 7452 7867 \N 10162 8301 9624 9582 6798 9398 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.15900 \N \N \N (416.36276, 1543.3131)(417.3645, 458.21005)(418.36636, 349.00247) C37 H79 N3 O2 6014 \N 5575 \N \N \N \N \N \N 10030 10794 11057 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 8.83996 \N \N \N (598.625, 729.64)(599.62744, 361.37003) Pentylbenzene 9731 \N 10357 8020 7601 8457 6667 2525 \N 9875 10111 12376 11717 \N 7075 14849 13922 17454 \N \N \N 7802 7246 11235 11322 12276 12866 18846 15292 \N \N 14488 13608 13002 16258 9839 8046 \N 34503 5791 3989 44246 1.14400 HMDB59834 \N \N (314.27426, 284.37067)(149.12965, 3884.5825)(150.13058, 421.26663) DG(21:0/22:4(7Z,10Z,13Z,16Z)/0:0)[iso2] 6390 \N 6141 9504 10194 9706 9427 8283 9018 9878 10197 9751 9756 9672 4809 9949 10009 10742 10686 9195 5211 4703 4736 5901 5979 5753 6971 8507 7091 14509 15303 15407 4510 4230 5192 5107 4847 5686 11678 8996 8381 7340 7.99291 \N \N LMGL02010279 (715.6222, 844.5865)(716.6247, 437.04416)(717.6132, 263.81372) C9 H29 N10 O16 P4 S3 \N 3911 \N \N \N \N 6245 \N 7322 16693 \N \N \N 12416 6299 \N \N \N \N 45880 \N \N \N \N \N \N 13496 \N 13080 \N 6823 \N 4809 \N \N \N \N \N \N \N \N \N 1.00800 \N \N \N (377.50067, 2431.3066)(378.0039, 230.93999)(378.4981, 409.3443)(395.04333, 374.41833)(754.0237, 446.53183)(755.023, 290.05112)(777.01135, 385.0275) Deoxycholic acid 3-glucuronide \N 3057 \N 10865 9557 9369 10240 \N 11832 \N 5676 6474 11102 11932 6897 \N \N \N \N \N \N \N \N \N \N \N \N 14186 \N \N \N \N \N \N \N \N \N \N \N \N \N 18083 1.08700 HMDB02596 C03033 \N (569.3239, 1266.003)(570.32996, 533.3307)(571.32916, 281.45)(551.322, 257.79776) Esi+ 6.7169876 6247 \N 7142 \N \N \N \N \N \N 10918 11161 \N \N 8667 \N \N \N \N 6236 9418 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6313 \N \N \N 6.71699 \N \N \N (428.4382, 347.785)(429.44183, 102.5525)(430.44064, 1102.505)(431.44135, 405.612) C20 H44 N5 \N \N \N \N \N \N \N \N \N 10215 9518 12134 5790 6544 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4274 \N \N \N \N \N \N \N \N \N \N \N 2.97501 \N \N \N (355.36447, 1425.5566)(356.3595, 425.96) C33 H60 N10 P2 8259 3760 9924 11959 12240 10684 9766 10121 10762 8420 7569 8002 9012 8410 3784 \N \N \N \N \N 1092 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 411 6859 \N \N \N 2.94300 \N \N \N (659.454, 712.7745)(660.4593, 313.75278) PE(18:4(6Z,9Z,12Z,15Z)/20:2(11Z,14Z)) Esi+ 4.950013 \N \N \N \N 8008 \N \N \N \N \N \N \N \N 9749 \N \N 3350 183469 19061 24832 \N 170770 161271 \N 8872 4471 9710 16887 18353 316124 312913 3713 259453 5771 284069 276294 273437 290948 36203 \N 215511 204822 4.95001 HMDB09198 C00350 \N (764.5225, 12662.94)(765.524, 6113.6323)(766.52856, 1858.1276)(786.5045, 4889.2593)(787.5057, 2631.5894) C47 H80 Cl N11 3637 912 4030 21038 21617 20305 13658 13532 13457 4429 3904 4315 3632 3204 1574 5479 6620 \N \N \N 2092 \N \N 8026 7103 7562 \N \N \N \N \N \N \N \N \N 3526 \N 3408 \N 2036 \N \N 8.27390 \N \N \N (834.6343, 726.3184)(835.64185, 431.66666)(836.6372, 357.29752)(837.63635, 58.036) C14 H38 Cl N6 O20 P2 10282 \N 10818 10780 \N 11272 8940 8713 6680 8585 \N 8491 8935 8325 4972 2847 2763 \N \N 10327 \N 1964 \N 2642 \N \N 4077 5560 4049 2065 1932 2067 2682 2819 2748 2083 2001 \N 19070 \N 3182 \N 2.13501 \N \N \N (354.57187, 945.74304)(355.0706, 80.190994)(355.57596, 238.06802) C6 H12 N6 O3 \N 3376 \N 6884 5290 7316 \N \N \N \N \N \N \N 25523 5027 1879 32358 36210 60798 \N 36106 16081 36850 \N 30425 27774 80203 \N 79299 \N \N 43835 32270 35398 35376 20944 \N 21529 \N 30731 27665 29621 0.41400 \N \N \N (217.10406, 6322.0264)(218.11118, 562.2373)(199.13121, 82.53715)(234.13565, 188.118) Esi+ 4.034012 6378 \N 7437 \N \N \N 5802 3880 5293 13142 14171 12496 12739 12196 4558 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4.03401 \N \N \N (410.46878, 791.88086)(411.47067, 223.00092) Esi+ 2.8750079 \N \N 3202 \N \N \N 11853 12576 11335 9027 7680 6955 \N \N \N \N \N \N 17410 11543 \N 6290 5622 \N 2557 \N 10431 5260 8259 10934 12565 10781 \N 4776 3214 \N \N \N \N 4803 4133 3397 2.87501 \N \N \N (400.37695, 1198.5039)(401.37595, 314.21826)(402.37186, 584.4787) C42 H57 N3 O3 5798 9614 5717 23092 \N 22443 5859 5996 6148 5642 5797 6024 7371 6904 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.33697 \N \N \N (652.4495, 998.21387)(653.4488, 590.1939) SQDG(16:0/16:1(13Z)) 11438 5154 10178 7973 10972 6599 11799 10215 11515 9757 10127 9840 8192 6557 4310 8245 8640 7379 8714 9625 7909 6442 5976 7100 7764 6734 8439 9152 9239 7664 7336 7515 7883 8691 7343 7096 6177 7243 11660 7155 7120 7282 1.03015 \N \N LMGL05010008 (397.26004, 1648.3865)(397.76578, 767.8002) Linolenyl laurate 7942 764 7815 12241 \N 14052 8801 8801 7835 11026 9216 9595 10672 12208 4791 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4.07427 \N \N LMFA07010094 (447.42313, 1611.9951)(448.4232, 548.3043) > limit Esi+ 5.0560026 5612 \N 5434 7708 7830 8195 15461 16348 15788 10349 10419 9886 5571 5063 2109 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.05600 \N \N \N (1403.0681, 425.7465)(1403.5685, 581.45575)(1404.0673, 530.69934)(1404.5636, 325.4957)(1404.9886, 243.95) 22-Angeloyltheasapogenol A \N \N \N \N \N \N \N \N \N 8321 8839 9828 \N \N \N \N 2258 \N 7357 10376 \N \N \N 414 \N \N \N 3248 \N \N \N \N \N \N \N \N \N \N 2489 431 \N \N 4.42501 HMDB32831 \N \N (589.4108, 569.57)(611.3873, 533.422)(612.39276, 230.097)(613.3872, 168.679) C27 H57 N3 P S3 9979 4214 8399 11374 10270 10759 \N 9756 8624 9290 9740 9390 9851 9465 5070 6543 8189 8777 17757 23469 \N 4406 \N 9570 8988 8319 13388 16167 12567 18788 20704 17179 7739 9025 8655 7435 7728 8194 35961 13436 14368 13307 1.49600 \N \N \N (551.3534, 1513.9102)(552.3559, 521.39545)(553.3482, 277.2846) > limit Esi+ 5.000995 8068 \N 7314 10577 13815 12276 7976 9340 7893 6219 7192 7034 10589 8913 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.00100 \N \N \N (1431.0377, 358.8192)(1431.5431, 513.4223)(1432.0422, 526.3577)(1432.5425, 308.43307)(1433.0421, 249.02818) C36 H66 N14 P3 \N \N \N \N \N \N \N \N \N \N \N \N \N \N 9025 4583 5371 2940 \N \N \N 5170 2791 7382 \N 3991 6126 \N 3880 1370 \N 1241 3152 4088 \N \N 2657 4534 \N 3862 4135 4007 5.30501 \N \N \N (788.48914, 764.44684)(789.485, 434.52524) C24 H27 N 10380 4573 9559 \N \N 3900 8462 9038 \N 9459 10676 10055 12339 10918 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 811 \N \N 7223 \N 4792 \N \N \N \N \N 4740 4107 2.53099 \N \N \N (330.22266, 1737.5496)(331.22946, 576.6956) SM(d18:0/14:0) \N \N \N 14582 13719 15766 \N \N \N 6166 6755 6157 4518 4630 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.74000 HMDB12085 C00550 \N (1392.0845, 415.51624)(1392.5884, 716.695)(1393.0864, 682.38873)(1393.59, 372.995)(1394.0906, 184.84856) C23 H51 N7 8463 \N 6920 \N \N \N 9861 10164 8417 10639 12313 11895 8663 9533 2820 \N \N \N \N \N \N \N 2115 \N \N \N 5140 6769 4596 \N 3422 3087 2172 \N \N \N \N \N \N \N \N \N 4.19401 \N \N \N (426.42722, 902.3688)(427.4251, 265.79385) C46 H91 Cl P \N \N \N 10142 10437 9919 \N \N \N \N \N \N \N \N 5802 \N 2161 \N 2134 \N \N \N \N \N \N \N 982 2215 \N \N 5803 \N \N \N \N \N \N \N \N 1591 \N 2184 7.98690 \N \N \N (710.6681, 412.0155)(711.6633, 195.36)(712.6528, 198.55222)(713.64813, 239.66335) Madasiatic acid 8550 \N \N \N \N \N 11015 \N \N \N 7850 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3.18503 HMDB35118 \N \N (489.3557, 518.4267)(506.38776, 451.4)(511.33884, 751.74664)(512.3452, 292.58334) C47 H92 N O2 P4 1727 \N 1583 1575 \N \N \N \N \N 17438 17989 17488 10159 9429 5035 6719 6971 7719 \N \N \N \N \N 2301 2852 2163 2897 4344 2727 3104 \N 1437 \N \N \N 3247 2393 2810 9709 \N \N \N 3.72902 \N \N \N (827.61523, 750.1375)(828.6199, 370.3717)(829.62067, 110.39267) C25 H31 N19 P 14611 4007 13514 19934 19022 16885 4415 4927 4995 8175 4363 6507 7074 7060 1883 1329 \N \N \N \N 594 \N \N 1020 \N \N \N \N \N \N 6499 4220 \N \N \N 2739 2290 \N \N \N \N \N 1.33900 \N \N \N (629.2815, 1501.0051)(630.28644, 512.9373) Caffeoylcycloartenol 9904 6250 9734 10249 10990 10318 10140 10808 10833 8214 8874 7800 8479 8799 6347 4861 5304 5005 7898 8889 \N 1333 1357 4835 4721 4591 7057 9759 6679 8040 10479 6737 5632 5646 5604 3227 2716 3499 18268 7608 6787 6938 2.06801 HMDB40807 \N \N (589.42584, 1262.226)(590.42664, 461.2217) C40 H63 N3 \N \N \N 6280 7992 8020 10517 10762 11611 \N \N \N \N \N \N 2668 \N \N \N \N \N \N 383 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.93699 \N \N \N (586.51, 763.5988)(587.51013, 364.09125) C22 H52 N12 12647 4286 12493 \N \N \N 9764 10690 9747 7602 6388 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.79494 \N \N \N (485.44623, 791.675)(486.4523, 433.815)(507.43256, 294.93375) C23 H54 N13 P \N \N \N \N \N \N 8812 10741 7865 6492 11327 10063 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 0.37499 \N \N \N (544.4442, 2238.5566)(545.4477, 625.88666) C42 H86 N13 P 22436 5085 14689 \N \N \N 1333 800 1046 16454 17940 18101 2298 1267 \N \N \N \N 20442 22828 \N \N 364 \N \N \N 5189 6117 5064 12888 12783 13482 2395 1816 \N 2111 708 \N 1681 1951 3634 3390 7.63592 \N \N \N (804.69446, 438.9743)(805.6957, 254.7671) Butyl undecylenate \N \N \N 11207 8350 11833 \N 5620 \N \N \N \N \N \N \N 1766 \N \N \N 15245 \N \N \N \N \N 2176 \N \N \N \N \N \N \N \N \N 1479 1968 \N 20971 \N \N \N 3.30000 HMDB36426 \N \N (241.2125, 1765.426)(242.21219, 316.67102)(223.20244, 964.74396) C49 H57 N2 S 11080 5423 \N 9675 9153 10234 10977 \N 10974 9619 9798 9893 9948 8867 4727 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.04000 \N \N \N (706.42944, 971.2045)(707.4365, 594.71234)(708.4444, 363.69876)(727.4547, 466.15082) C24 H53 P2 \N 2559 \N 13718 15148 12408 \N 7618 8282 \N \N 5081 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4518 4642 \N \N \N \N \N \N \N \N \N \N \N 2.94297 \N \N \N (404.37018, 1326.5355)(405.36618, 390.99442) C47 H55 N14 O3 P3 10838 9354 10443 \N \N \N 10321 9925 9848 7971 9079 8659 9046 6450 9339 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.20197 \N \N \N (957.3865, 1012.80756)(958.3947, 527.41003) C34 H59 S \N \N \N \N \N \N \N \N \N \N \N 11131 9108 7669 \N \N 3578 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.14405 \N \N \N (500.44223, 1243.44)(501.43988, 452.3875)(502.44907, 139.90001) C19 H13 N11 O8 P3 9460 6262 9313 7163 7624 7464 11164 10617 11386 9803 10615 10107 10502 10174 8042 6914 6545 6340 10393 11528 5409 5750 5692 5811 6109 5196 9259 10077 9101 4958 5036 6163 6914 7301 7040 5377 5065 5571 13599 6942 6444 5551 1.29500 \N \N \N (617.0234, 972.3288)(618.0266, 226.04666)(639.0038, 947.84)(640.0075, 164.40952) C60 H88 N O P4 7170 9531 14424 11157 10978 10514 6986 7774 10530 12203 2902 8373 10865 14031 2314 \N \N \N \N \N \N \N \N 3595 4232 1687 \N \N \N 4264 3363 \N \N 1868 2630 2401 \N 3884 1542 \N \N 2295 6.19597 \N \N \N (963.5886, 529.2019)(964.5987, 377.1562)(965.5985, 183.6688) C23 H51 N4 Esi+ 7.375936 11762 3246 16314 4887 3989 3056 8099 11412 10379 13697 12078 11301 12364 13125 4719 10754 10329 12102 5505 7186 16069 \N 16907 \N 10738 10189 4240 5377 4707 19689 23351 19526 19706 19588 19862 7111 8148 8046 8749 19591 17637 17346 7.37594 \N \N \N (384.41827, 1492.4622)(385.42044, 411.9188) C30 H45 Cl N6 O3 9328 \N \N \N \N \N \N 9998 \N \N 8768 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.32900 \N \N \N (573.3296, 928.89996)(574.3278, 398.32336)(575.3406, 396.6)(590.3648, 456.66666)(595.3534, 652.18) C21 H47 N4 Esi+ 6.5689597 7429 5998 19097 5250 2631 6632 2414 3981 12804 6973 20064 27089 4667 6136 \N 6637 \N \N 18876 22136 \N 3903 3434 6798 \N 6215 8799 11315 8035 \N 5217 3757 4317 4941 \N \N 4505 2180 17586 4128 \N 9061 6.56896 \N \N \N (356.3869, 1293.6704)(357.3894, 305.12488) C27 H46 O P4 9750 5459 8904 10173 10536 10574 11117 11649 12164 8837 9152 8375 9577 8390 6172 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2.93099 \N \N \N (511.25684, 1193.758)(512.26245, 344.34134) C56 H80 N2 S \N 1537 7593 16440 15753 16503 12521 13306 \N 5893 \N 5771 \N 5629 2390 \N \N \N 4928 6115 1230 \N \N 4815 4957 4858 \N 3541 \N 21258 22771 3512 1599 1527 2092 \N \N \N 5298 \N 1281 \N 2.93600 \N \N \N (407.30954, 1017.74615)(407.80936, 654.43005)(408.31207, 375.83875) Esi+ 3.2530134 6027 \N 6912 7622 11988 12205 \N 8475 8638 \N 11392 \N \N 19056 1823 \N \N \N \N \N \N \N \N \N \N \N \N \N 6882 \N \N \N \N \N \N \N \N \N \N \N \N \N 3.25301 \N \N \N (368.42334, 1253.3663)(369.42386, 364.08) 7,8-Dehydroastaxanthianthin 9368 4127 10852 9578 10442 8913 9708 10918 10737 11098 9311 10172 10120 10428 5590 7247 7673 7102 17012 19849 3898 4102 3362 8721 7672 9210 12082 16135 11118 18160 20101 16274 8027 6511 7716 6123 7198 7610 35870 13160 10568 12403 1.47300 HMDB36872 \N \N (595.37836, 1180.778)(596.38135, 430.98618)(597.3802, 216.02072) C34 H71 N7 \N \N 2741 14159 14765 13820 \N \N \N 1684 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 8.30399 \N \N \N (578.58997, 918.38)(579.589, 396.72403)(600.5663, 487.61603)(601.5675, 212.202) Esi+ 5.0980053 \N \N 4518 \N \N \N 12582 14787 12193 \N 8580 \N 3982 \N \N 6550 6931 5512 \N \N \N 3086 \N 5305 4737 5341 \N \N \N \N \N \N 3551 3527 \N \N 4318 4971 \N 3634 2229 2720 5.09801 \N \N \N (409.76407, 705.7201)(410.76556, 295.10352) C16 H42 N7 P \N \N 6336 \N \N \N \N \N \N \N 5738 \N 15698 14675 4771 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 0.39000 \N \N \N (364.3315, 2456.274)(365.3327, 423.73798) C52 H68 N4 O5 15442 6915 15545 9694 10426 \N 6754 6961 6626 7162 7675 6979 13772 11033 7235 \N \N \N \N \N \N \N \N \N \N \N \N \N \N 19792 \N \N \N \N \N \N \N \N \N \N \N \N 7.54194 \N \N \N (829.5257, 682.7119)(830.5312, 405.99265)(831.533, 161.442)(851.51733, 844.47534)(852.53204, 442.4208) N1,N5,N10-Tris-trans-p-coumaroylspermine 10102 \N 12208 13393 17253 \N 5851 \N \N 7021 7863 \N \N 8853 2458 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.33000 HMDB39962 \N \N (321.1712, 1682.3923)(321.66406, 949.47437)(322.16956, 381.87167)(641.3574, 134.42332)(642.3729, 32.725)(643.3696, 45.18) C36 H63 N6 O P3 2339 \N \N \N \N \N \N \N \N 10973 10891 12259 9184 11114 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 0.72499 \N \N \N (689.4353, 944.94336)(690.4375, 412.24667) 1,2,3,4-Tetrachlorobenzene 316 \N \N 22470 22915 22002 \N \N \N 3421 3083 \N 4813 5024 1097 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.83199 \N C18236 \N (428.79086, 551.05334)(429.79388, 267.25998) C42 H79 N17 P3 9725 3294 10234 5760 6533 6302 13017 11590 10280 11020 13588 10869 14794 8315 6655 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4.00899 \N \N \N (915.6012, 223.38536)(953.554, 394.6542)(954.5572, 257.01498)(937.58124, 704.57336)(938.58356, 472.8393) C10 H19 N2 P Esi+ 2.9310136 \N \N \N \N \N \N \N \N \N \N \N \N \N \N 9469 \N \N \N 9394 9969 \N \N \N 9808 11447 \N \N \N \N 18188 20005 8402 \N \N 4383 \N 6170 \N \N \N \N \N 2.93101 \N \N \N (199.13449, 1780.3362)(200.13545, 124.126) C40 H69 N7 O P S 12376 1930 11821 4821 4933 4623 9622 10464 9389 13664 14189 14411 14212 11486 4146 \N \N \N 2701 3633 2192 1916 \N 2770 2702 2700 \N \N 939 1780 2061 \N 1836 2121 2042 1911 1944 2217 \N 3432 3414 2947 2.03000 \N \N \N (727.51, 913.6994)(728.51337, 427.82443)(729.5129, 133.86333) Ubiquinol 8 \N \N 11578 \N \N \N \N \N \N \N \N 7422 \N \N \N 36853 \N 39060 101318 103683 \N \N \N 38928 38073 \N 61417 89918 63254 43169 42046 39679 48788 55852 56255 40563 41773 47808 114398 36788 33373 37865 5.64699 HMDB01060 \N \N (731.59265, 212.35066)(769.5588, 3789.7568)(770.5498, 2097.2356)(753.56824, 177.60799) C36 H56 N2 O3 10759 \N 9531 5747 4762 5518 11204 11106 10997 10668 10822 9649 12948 12443 6894 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.63500 \N \N \N (565.4369, 872.5678)(566.4405, 373.91144)(587.42255, 530.42426)(588.4233, 224.19284) C11 H27 Cl N4 O4 7494 \N \N \N \N 9544 \N \N \N \N \N \N 11503 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7396 11562 \N \N \N \N \N \N 6507 \N \N \N \N 0.77500 \N \N \N (315.1791, 1345.8317)(316.1849, 197.495)(317.17847, 321.784)(297.16205, 729.14166) C10 H31 N9 O6 \N 8403 13050 4689 \N \N 8965 \N 10501 \N \N 8163 \N 12921 \N \N \N \N 88906 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 47390 \N \N \N 0.89000 \N \N \N (375.88626, 3253.3435)(376.21655, 1828.94)(377.2153, 2224.175)(391.26514, 669.5966)(392.2603, 216.22223)(396.2288, 593.39667)(397.2337, 67.305) C41 H83 N8 O4 P S 2110 366 1951 17537 17871 16673 19573 18909 20394 5037 4965 5125 \N 2273 785 5193 4689 6690 \N \N \N \N \N 4441 4758 5116 \N 494 \N \N \N \N \N 1282 \N 3311 \N 2972 \N \N \N 1547 2.47000 \N \N \N (815.60657, 941.84174)(816.6097, 462.9288)(817.6077, 163.77411) C57 H118 N26 O P 10834 2885 11642 10749 9960 10090 11044 10454 10458 9344 9347 8999 11390 10997 4964 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.15997 \N \N \N (1214.9791, 955.22266)(1215.9819, 822.52466)(1216.9839, 364.92334) C39 H22 N O S \N \N \N \N \N \N \N \N \N 7702 10143 10791 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 0.71799 \N \N \N (277.07983, 2612.2732)(277.5765, 1302.96)(278.07007, 416.60666) Esi+ 3.1900089 11081 5098 10871 12119 10612 10960 10181 10099 10591 8538 8705 8883 10415 9925 6462 2517 2486 3088 4443 4895 1467 2132 2393 2059 2269 2737 2685 4673 3329 1561 \N 1922 1662 1639 \N 2229 1448 \N 5833 2067 2798 2670 3.19001 \N \N \N (1163.9379, 292.3308)(1164.9413, 195.55695)(1185.9198, 405.47662)(1186.923, 296.53818) Guaiol acetate Esi+ 1.5589926 8355 \N \N \N \N \N \N \N \N 14022 \N \N 6575 \N \N \N \N 1610 10275 19340 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 13230 \N \N \N 1.55899 HMDB37218 \N \N (265.20975, 393.384)(266.2046, 26.01)(247.20442, 1879.9913)(248.20364, 411.23715)(287.19775, 364.76)(288.206, 82.5) C24 H46 N6 O4 P2 9399 3812 8662 \N 8311 \N 11159 10563 9372 11270 9983 10656 12589 13218 6585 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2.10799 \N \N \N (273.15717, 146.64749)(545.3119, 1082.1576)(546.3173, 326.05228) C39 H79 N O2 15219 5290 14335 \N \N \N \N 8996 6420 8463 10624 8084 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4933 5750 5476 \N \N \N \N \N \N \N \N \N \N 8.05092 \N \N \N (594.6209, 907.50824)(595.62305, 419.7799)(596.61224, 162.59201) PE(14:0/20:3(5Z,8Z,11Z)) Esi+ 4.937009 \N \N \N \N \N 9684 \N \N \N \N \N \N \N \N \N 18113 18298 37912 38277 43281 16606 34649 29229 19034 40917 17359 26222 33114 27978 27929 23032 35026 18565 23492 20132 17997 15652 17967 46559 20576 18951 20987 4.93701 HMDB08836 C00350 \N (714.5058, 1518.4319)(715.5049, 714.0186)(716.5075, 226.2418)(736.48914, 489.01224)(737.4787, 304.86874) C56 H24 N14 O8 P S5 6269 785 6453 5581 5602 5745 20257 21274 21097 10024 11193 11143 5427 4889 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.32496 \N \N \N (1212.0315, 728.03284)(1213.0354, 572.215)(1214.0348, 440.27713)(1215.0371, 153.68143) C27 H57 S 6826 \N 8942 \N \N \N \N 5475 6482 12871 12368 12840 10697 10792 \N \N \N \N 5786 6310 \N \N \N \N \N \N 2591 3627 2636 \N \N \N \N \N 1564 \N \N \N 3907 \N \N \N 5.61300 \N \N \N (414.42764, 1187.9012)(415.4208, 386.51688) C37 H81 N24 P 10206 6380 11085 10846 11438 10522 10159 10104 10615 9488 9007 9148 10345 9733 6903 2707 3365 3971 4767 4620 3295 3117 3179 2837 2663 3610 3798 4646 4134 2846 3185 2603 2934 3207 3557 2392 2359 \N \N 3235 3761 3681 3.19301 \N \N \N (893.6885, 697.6475)(894.6918, 394.15997) C36 H73 N2 13156 \N \N \N \N \N 4457 11950 2907 13138 16893 16511 6530 2135 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.08301 \N \N \N (534.58734, 2869.122)(535.59143, 1127.941)(536.5981, 562.80334) C44 H90 N2 O2 S2 7229 \N 7739 10182 9835 9656 10116 9925 10162 \N 11083 11550 12149 11030 6249 9812 10036 7756 8238 4180 5221 5482 5253 7209 6059 5407 6554 7076 6266 17692 18538 17820 4221 4091 4872 5893 4835 5223 8807 9484 9189 8802 8.32188 \N \N \N (743.65295, 763.23975)(744.6575, 401.7177)(745.64246, 255.7691) C41 H84 N5 9136 2327 8475 \N \N \N 9620 8758 8591 13654 13180 11720 14144 13264 4309 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7.27795 \N \N \N (647.6757, 1654.0541)(648.67975, 679.8133)(649.6879, 190.3809) C35 H63 N8 O2 P2 11397 7248 10456 \N 1316 1624 18973 18574 18898 9602 10190 10063 6345 6232 6266 \N \N \N \N \N \N \N \N \N 1301 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.76398 \N \N \N (690.46173, 928.76074)(691.46704, 429.3827) C48 H101 N2 O4 6936 1781 10244 5209 \N 5028 4765 \N \N 19247 15167 19914 8693 11225 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.66495 \N \N \N (770.7848, 784.30005)(771.7848, 456.83087)(772.78265, 116.05) C44 H61 N13 O3 \N \N \N 11254 11548 11594 \N \N \N \N \N \N \N 4974 \N 11031 14074 23659 \N 50818 16654 9288 9329 \N \N \N \N \N 41189 18472 22516 20706 21667 16276 28265 17620 22421 \N \N 16997 18359 17736 4.93701 \N \N \N (410.763, 463.38803)(411.27667, 362.79498)(820.5092, 1068.5214)(821.51117, 582.1226)(822.5158, 173.23952) N-Palmitoylsphingosine Esi+ 5.4779854 \N \N \N \N 9366 24734 \N \N 3496 \N 1882 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.47799 HMDB00790 \N \N (538.521, 1044.29)(539.5201, 410.7775) C39 H32 N6 O3 P4 S3 \N \N \N 11914 11665 8439 12871 11829 11506 \N 923 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.43101 \N \N \N (853.07227, 618.3171)(854.07336, 282.00143)(855.07184, 166.09143) C11 H32 Cl N10 \N \N 15050 \N \N 12605 \N \N 5107 \N 11645 7064 7860 \N \N \N \N \N 5109 \N 3018 \N \N \N \N \N \N \N \N 7442 \N \N \N 6636 \N 6299 \N \N \N \N \N \N 1.30801 \N \N \N (340.25745, 1718.7235)(341.25262, 378.0591)(342.2468, 459.6656)(362.2331, 287.78427) C43 H83 N O4 5513 2246 \N 15162 14549 16040 15557 14336 14874 8810 8990 8788 5241 5281 3227 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.32397 \N \N \N (678.63904, 1092.3949)(679.64276, 593.9286)(680.6451, 226.06285) Met Ala Arg 7136 9981 7759 \N \N \N \N \N \N \N \N \N \N \N 14826 26688 41604 26074 95489 76031 14658 31159 35863 45880 25004 33326 72150 55089 40221 26691 53236 46276 27021 13213 42595 22083 29080 34672 \N 24580 19031 26254 0.76100 \N \N \N (377.21368, 1540.1857)(378.2163, 490.4417)(379.2125, 874.26117)(359.20547, 402.79263)(394.22452, 854.36206)(395.2281, 968.0869)(396.22565, 352.523)(399.1806, 1395.0922)(400.18677, 336.3655)(401.18256, 164.44186) C40 H83 N4 13432 4318 13227 8074 8813 8553 5588 7011 6380 14810 16092 14553 12022 11042 5643 \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2485 2301 \N \N \N \N \N \N \N \N \N \N \N 8.70989 \N \N \N (620.6682, 853.3223)(621.6704, 380.96997)(622.66064, 164.085)(642.64325, 157.67688) C26 H36 N10 \N \N \N 15787 17017 16982 3824 \N 4189 \N \N 4995 7116 \N \N \N \N \N 11474 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3.63000 \N \N \N (489.31808, 976.2312)(490.326, 393.6557)(506.34363, 428.6375)(507.343, 148.12288)(511.30023, 893.1637)(512.3055, 303.9325) SQDG(16:0/16:1(13Z)) Esi+ 1.0320034 12126 5217 11056 8943 10195 7325 11363 11048 10957 \N 11574 \N \N 10068 \N 7770 8640 \N 7585 \N 7277 5767 5976 \N 7182 6175 8439 \N 8645 7010 6627 7515 7883 7849 \N 6738 \N \N \N 7155 7120 6745 1.03200 \N \N LMGL05010008 (397.26056, 1670.0763)(397.7658, 809.11597) C12 H25 N4 \N \N \N \N \N \N \N \N \N 11739 10720 12599 4945 \N \N 7413 7578 8521 \N \N \N \N 1106 2580 2724 1581 3063 5085 4346 2751 3441 \N 915 \N \N 2296 1987 \N 21561 \N \N \N 3.73202 \N \N \N (226.21512, 1200.9124)(227.21445, 190.93448) C14 H28 N10 6739 9075 8198 \N \N \N \N 3070 \N 4491 \N 5145 11345 20800 21386 \N 2051 \N 14402 19497 \N \N \N \N \N \N 9316 10246 8254 9724 10349 10757 4484 4189 4866 4143 4332 4780 14200 6285 4711 5772 0.71100 \N \N \N (337.2573, 2955.1492)(338.25705, 690.8114)(339.25555, 97.26612) C27 H55 Cl2 N8 P 12867 \N \N 7596 11909 7848 8459 8521 10003 \N 10974 13893 10759 11531 6035 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.41601 \N \N \N (593.3765, 1095.8691)(594.3804, 475.63)(595.3652, 829.7434) C36 H78 N5 9880 3667 9573 15583 16390 15302 9400 9156 9112 8417 9457 8656 7903 8048 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7.60795 \N \N \N (581.63135, 1464.4227)(582.6296, 646.19855) Cinitapride Esi+ 1.7940075 11078 \N \N 10476 \N \N \N 8262 9032 \N 10523 \N \N 10938 \N 4045 \N \N 12940 13790 \N \N \N \N 5282 \N \N 8815 6998 6636 \N 7841 \N \N 5851 \N 2911 4293 17284 \N \N 5581 1.79401 HMDB15698 \N \N (403.23868, 2146.7341)(404.24536, 515.6606)(405.23962, 195.40639) Halothane 1633 \N 1807 27025 28225 27577 \N 683 \N 6303 5859 5576 7433 6781 1852 26858 26612 23448 30371 32431 24568 24889 21455 25059 25907 23679 32319 33901 33617 20639 24893 25720 24074 27161 22356 22558 21489 23220 27899 23100 24361 22674 5.48800 HMDB15290 C07515 \N (414.77472, 1177.3391)(415.7766, 373.23636) S-Ribosyl-L-homocysteine 12338 4473 12804 8496 9061 8855 10515 10965 9834 11613 11118 11466 11782 11767 6025 6297 6940 8583 20040 28332 4679 5169 \N \N 5832 5529 10962 13144 9386 6035 6014 6351 7299 7382 7743 5363 \N \N 32838 7189 6262 \N 1.54000 \N C03539 \N (268.08292, 2392.4705)(269.08722, 317.26056)(270.08246, 202.30446) C56 H120 N25 O10 P2 4870 1392 4337 5619 6462 5779 26907 27534 26351 11606 10497 11617 3547 2828 1884 5616 \N \N \N \N 1528 \N \N 4419 4395 4449 \N \N 904 \N \N \N \N \N \N \N 2701 3677 \N \N 1605 \N 5.06699 \N \N \N (683.46356, 759.3203)(683.96704, 483.97037)(684.4702, 253.47624)(1365.9254, 204.03633)(1366.9275, 186.8253)(1367.955, 211.88144) C44 H58 \N \N \N 12875 11516 12179 10232 8790 9557 \N \N 5426 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2.47000 \N \N \N (587.4496, 653.68005)(588.4527, 412.22803)(589.4484, 657.4979)(590.4535, 289.73)(609.44055, 309.38168)(610.4484, 147.9) Capsiamide \N 2581 \N 12249 11935 \N 12373 \N 13125 10855 \N 12873 \N \N 4750 3972 3797 4316 18682 25056 4125 4441 4642 3979 4677 \N 8063 10267 9115 \N 7157 5379 6127 5662 5654 3520 3107 3029 17542 3718 4303 4154 2.72301 HMDB40940 C17515 \N (270.2785, 1181.9478)(271.27652, 199.59271)(287.30618, 204.81111)(292.25314, 290.99216) C34 H65 N4 \N \N 4806 12748 13911 13094 13508 12505 12190 8250 8014 7233 4879 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.32099 \N \N \N (530.5274, 1326.4265)(531.5288, 566.03455) LysoPC(18:0) Esi+ 2.0650113 \N \N \N 15753 13586 15553 \N \N \N \N \N \N 2678 \N 3045 45872 50821 56935 20389 40887 47381 45970 3560 69413 71001 72356 8272 118934 86248 59553 5524 63270 79712 5881 88412 46878 46655 47308 16491 43120 44226 44052 2.06501 HMDB10384 C04230 \N (524.37054, 3551.3228)(525.3709, 1117.7429)(526.37445, 239.0007)(546.3588, 1136.728)(547.3529, 575.17523) Cembrene 12028 4634 10659 12549 12150 11935 11601 10743 10920 10008 10270 9773 10329 10824 4266 \N \N \N \N \N \N \N \N \N \N \N 781 \N \N \N \N \N \N \N \N \N \N \N \N 496 \N \N 2.51700 HMDB36845 C11893 \N (273.25546, 1932.5771)(274.25885, 512.25885) 1-Naphthaleneacetic acid \N \N \N \N 11138 \N \N \N \N \N \N \N 7847 \N 11569 \N \N 13366 8799 12934 \N \N 10400 12324 \N 13540 \N 19792 17521 \N 20603 9424 13981 17119 14381 10120 \N 11283 24054 14258 \N 14746 0.32300 HMDB32708 C13014 \N (94.04204, 792.05597)(187.07805, 2954.6606)(188.0808, 571.2995)(189.07495, 537.84503)(169.07645, 196.68175) Pipereicosalidine 7413 1602 7687 \N \N \N 25194 24942 25191 6931 7435 7076 3291 3635 2105 \N \N \N \N \N \N \N \N \N 2028 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.76098 HMDB39738 \N \N (1159.3636, 626.6915)(1160.3677, 454.97302)(1161.3143, 193.28917)(1158.9775, 72.86)(1159.9749, 362.725)(1160.9888, 239.91501)(1161.9792, 195.93) C59 H18 N18 O15 P S 10659 4794 9703 12074 13910 13154 10234 9805 10222 9611 9945 9169 12249 11638 6022 4892 4100 4644 6260 7304 4505 4182 4218 3886 3692 3993 5087 5832 5049 \N \N 3654 4628 4698 3020 3132 3462 \N \N 3838 5529 4666 3.30101 \N \N \N (641.5402, 723.3023)(642.04663, 541.3963)(642.5412, 291.65628) (-)-Jolkinol A 11393 3779 11994 11086 11513 11449 12430 12128 12201 10451 9949 10123 \N 9709 4928 \N \N \N 12899 14733 \N \N \N \N \N \N \N \N \N \N 12234 \N \N \N \N \N \N \N 10162 \N \N \N 3.19499 \N \N LMPR0104310003 (481.25613, 1449.4415)(482.26697, 324.33386)(463.2578, 161.26799) OP-1118 3140 \N 2989 14115 13940 14380 \N \N \N 12097 12892 12517 11150 10680 4620 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.74200 HMDB60859 \N \N (1025.3529, 576.5545)(1025.8541, 678.6009)(1026.3585, 469.48367)(1026.8098, 245.38625) C29 H55 N7 6207 \N 6537 9133 9486 10887 11018 12268 11553 13930 13926 13419 9706 9278 6062 \N 765 \N 63144 79997 6450 5754 4882 \N \N \N 17817 24749 17519 14785 15325 15749 6528 7261 8373 1325 \N 1586 9607 \N \N \N 0.88100 \N \N \N (251.73344, 2375.0598)(252.23027, 964.5976)(252.7361, 165.05367)(502.45737, 540.4986)(503.46, 172.98) C10 H22 N6 \N 4395 16257 16748 5985 \N \N 10430 11686 11579 11188 8278 \N 10640 5498 6436 5704 \N 14736 20752 3608 \N \N 6975 3589 \N 8057 8172 \N \N \N \N \N \N 6793 \N \N \N 25418 \N 2128 \N 3.29727 \N \N \N (475.3735, 287.27002)(227.1962, 1862.5342)(228.19579, 314.11737)(209.18573, 934.6404) Esi+ 5.645994 \N \N \N 7193 11202 12403 \N \N \N \N \N \N \N \N \N 72692 73415 90332 256749 299035 46630 39252 43953 68967 63041 66552 148530 188414 156657 78078 87421 81717 103004 105258 110388 82916 73495 88883 294670 78287 74298 73817 5.64599 \N \N \N (1148.3335, 793.3314)(1148.8273, 622.2743)(1149.3336, 383.31836)(1149.8306, 374.05)(1150.3383, 506.85)(1159.7839, 3213.4182)(1160.2856, 2334.85)(1160.8004, 1326.229)(1161.337, 620.40234)(1161.8234, 303.4377) C24 H52 N5 \N \N \N \N \N \N \N \N \N 15299 14108 14938 6780 6900 3605 3166 3136 4414 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 913 \N \N 14130 \N \N \N 4.50103 \N \N \N (411.4284, 1081.6255)(412.42685, 387.67) 16-Ketoestradiol \N \N 18416 5977 \N 10626 8488 11317 6485 \N 15500 \N 8210 \N 7500 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.64400 HMDB00406 C14383 \N (287.1685, 3204.8354)(288.1754, 697.3344)(289.1571, 3021.011)(290.1593, 274.96375) 1,1,2-Triphenylpropane 9952 \N 10600 13699 8249 \N 9155 6659 \N 13364 14652 10178 \N \N 6464 7984 \N 12044 35178 49382 4334 6045 \N 6577 8766 \N 17051 17257 17381 13406 16125 10151 10529 8713 9453 4756 8928 \N 51683 8417 11458 9638 0.61600 \N C14278 \N (273.16602, 2251.0308)(274.1703, 457.78943)(255.15031, 133.32668)(290.18338, 113.85333)(295.15692, 707.07367) C41 H79 N O4 8631 3234 7862 7480 8553 8212 19419 19786 18637 11367 11415 10772 7552 7564 4750 \N \N \N \N \N \N \N \N \N \N \N \N 658 \N \N \N \N \N 640 \N 466 \N \N \N \N \N \N 5.76297 \N \N \N (650.60645, 912.5289)(651.6109, 452.61218)(652.61523, 145.19188) C20 H43 N Esi+ 2.3890073 10237 5343 12517 12312 5254 9111 15230 9237 10145 14859 13024 15085 6515 8032 8363 6774 6077 6257 17063 11392 4478 5540 3939 3435 3445 \N 14321 14707 12850 7933 8434 9769 7576 7774 8561 5206 5809 6850 14444 4551 4417 4733 2.38901 \N \N \N (298.34534, 1764.3604)(299.34665, 381.10223) C36 H63 N8 11362 12975 9964 6799 \N 3864 10185 11237 12086 11367 10748 11123 9304 12695 11282 \N \N \N \N \N \N \N \N \N \N \N \N 2199 \N \N \N \N \N 468 1084 \N \N \N \N \N \N 1285 5.88197 \N \N \N (608.5258, 651.93555)(609.5274, 311.61166) (Z)-3-Octene \N \N \N \N \N \N 11401 \N \N \N 9313 \N \N \N \N \N 3765 7068 \N 14399 \N \N \N \N 4099 \N \N 14986 \N \N \N 7345 3309 \N \N \N 4354 810 12598 \N 5189 \N 3.18302 HMDB61905 \N \N (225.2538, 276.60913)(113.133, 1630.6135)(114.12981, 173.9877) 8-Mercapto-p-menthan-3-one \N \N \N \N \N 4776 \N 13184 10386 \N \N 12192 \N 11324 \N \N \N \N \N \N \N \N 1524 2492 \N \N \N \N 5386 \N \N \N \N 2385 \N \N \N \N \N \N 5074 \N 1.35801 HMDB37385 \N \N (209.09665, 1896.2731)(210.10391, 244.307) Fusidic Acid 8608 \N 9651 10523 9700 9384 11150 10382 11193 11477 12214 10919 12300 11308 7033 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4.22100 HMDB15570 C06694 \N (517.3492, 962.5586)(518.35065, 352.98846)(539.3299, 576.7664)(540.3305, 192.41429) C23 H51 N6 O5 P3 S \N 1012 \N 13158 13836 13665 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.32298 \N \N \N (617.2917, 2008.0824)(618.29944, 592.1475)(619.30884, 211.5225) Minabeolide-7 10915 \N \N \N \N \N 9963 \N \N \N \N \N \N \N \N \N \N \N 13793 \N \N \N \N \N \N \N \N 12118 \N \N 5164 \N \N \N 2923 \N \N \N \N \N \N \N 2.89301 \N \N LMST01160008 (457.28983, 1070.84)(458.29733, 414.72336)(459.2957, 252.56667)(474.3212, 322.8033)(479.2754, 898.34406)(480.2774, 248.926)(481.2647, 240.66) C4 H6 N6 \N \N \N \N \N \N \N \N 10443 \N \N \N \N \N \N 55627 52494 45074 106893 69656 37474 37298 35150 39301 37575 31354 70978 74799 72024 51292 14641 \N 50614 53964 43119 40675 \N 50333 82381 47513 42294 37271 0.34600 \N \N \N (139.07211, 15707.694)(140.07135, 2450.4788)(141.07616, 372.17303)(156.09454, 278.3267) C54 H108 N12 O4 P2 2726 \N \N 17189 17458 16643 18333 17835 18565 7228 7064 7150 2647 2633 786 4182 5441 6051 \N \N \N \N \N 4283 4634 4754 \N \N \N \N \N \N \N 775 \N 3671 3280 2903 \N \N \N \N 2.47201 \N \N \N (1051.8145, 414.09125)(1052.8181, 235.38133)(1073.7986, 535.5379)(1074.8009, 347.7045)(1075.8014, 122.552) Glucosylceramide Esi+ 3.5560126 \N \N \N \N \N \N \N \N \N 11840 \N 13003 6697 \N \N 8122 7889 6694 13897 10199 1849 1743 2066 1976 \N \N 8992 16596 10323 8155 8174 8765 \N 4103 \N 2301 \N 2369 12439 2566 2878 2391 3.55601 HMDB00140 C01190 \N (406.84995, 513.945)(812.7029, 958.8967)(813.7058, 567.4739)(814.70917, 172.92334)(415.3651, 751.49994)(415.8581, 604.5372)(416.36368, 513.62286) C42 H87 N2 Esi+ 8.080909 \N \N 5466 6312 \N \N \N \N \N 13822 9532 16505 3303 18727 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 8.08091 \N \N \N (620.69745, 754.44)(621.6987, 333.3757) C53 H72 N13 O4 13476 4592 10183 6548 6794 7360 14026 14789 11637 11193 13239 10267 17621 10077 6610 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3.50199 \N \N \N (955.5905, 969.62134)(956.5933, 598.32336)(957.5936, 194.85135) C36 H54 N2 P2 S2 13914 \N 11385 16480 18053 \N 5341 \N \N 8655 9444 \N 11170 9286 2021 3714 3347 2928 \N 7128 \N 1739 1365 1877 3004 3181 \N \N \N 7538 \N 5910 3108 \N \N 5196 3029 \N 9251 \N \N \N 1.33552 \N \N \N (321.16812, 1541.6957)(321.66257, 697.01794)(322.16864, 263.8548) C45 H89 Cl N O P S 10629 4727 10500 12376 11032 11136 10964 11612 11565 12135 11713 11946 11081 \N 6669 \N \N \N 7921 9211 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7131 \N \N \N 3.18899 \N \N \N (379.81177, 216.78833)(380.2669, 115.38909)(758.5287, 806.90295)(759.5337, 656.1077)(760.5426, 288.72287) SM(d18:2/18:1) 9341 4176 9044 11682 12479 12506 12357 11188 10910 10219 10466 11129 13255 13467 6654 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7.93994 \N \N LMSP03010047 (727.57837, 673.56665)(728.5826, 391.9227)(749.55835, 648.388)(750.5604, 430.76532) C39 H79 N7 O2 S3 \N \N \N \N \N 12664 \N \N \N 7683 \N 7201 13889 \N 11716 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.17999 \N \N \N (774.5509, 1264.76)(775.5522, 598.34)(776.5688, 342.15)(812.49976, 634.6125)(813.5021, 515.795)(814.5018, 333.1225) C39 H83 N4 11600 1442 5873 \N \N 2064 6425 9520 12647 20042 20618 18720 13389 13026 2863 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.45498 \N \N \N (608.6669, 503.67313)(609.6696, 181.11307) C8 H14 N3 O4 13928 11283 10946 5760 3633 9552 \N \N \N 18110 \N \N \N \N 11942 8568 \N \N \N 40206 \N 39575 3649 \N 6795 \N 11167 \N 10883 \N \N \N \N \N \N \N \N \N 41461 10683 \N \N 0.57070 \N \N \N (109.05718, 653.8325)(217.10635, 2327.5662)(218.1074, 168.25)(219.11208, 150.63)(199.13019, 735.635)(200.1337, 212.74)(234.13525, 919.3618)(235.1317, 242.27)(236.12651, 494.37)(239.0961, 3292.986)(240.09746, 516.07) DG(20:3(5Z,8Z,11Z)/18:1(11Z)/0:0) \N \N \N 15615 15404 15490 6607 \N 5803 4981 \N \N \N \N \N \N \N \N 4761 3994 \N 1958 2475 2668 \N 2075 2809 \N 2062 2822 2932 3227 2554 \N 2506 \N 1779 2483 6750 2983 2578 2339 7.20595 HMDB07449 \N \N (645.5437, 798.2979)(646.5506, 336.46918)(647.54816, 145.44363) C34 H71 Cl N9 O2 \N \N \N \N \N \N 10656 \N \N \N \N \N \N \N \N \N 3995 \N 2564 \N 1975 \N \N 3857 \N \N \N 4111 \N 1551 2996 \N \N \N \N \N 3607 3223 \N 4092 3637 \N 3.30601 \N \N \N (673.54474, 311.5825)(674.5548, 150.29083)(675.5539, 154.2375)(711.5038, 463.357)(695.52496, 153.19002) Esi+ 5.6490073 \N \N \N \N \N \N \N \N \N 9922 12387 9959 10500 \N \N 58418 62092 65935 95422 122038 \N \N 45044 58941 \N \N 79445 100967 90243 \N \N 61047 65458 68137 68779 \N 50589 \N 115095 \N \N 55832 5.64901 \N \N \N (1158.3217, 400.52426)(1158.8162, 451.039)(1159.3292, 1467.7185)(1169.7936, 199.5247)(1188.8035, 578.42285) 2,4-Dimethylfuran 14798 \N 16758 4939 9361 5619 9890 7522 \N 15240 14771 11126 10333 11526 7146 13734 13835 \N 23915 28720 7254 5727 3882 5996 4541 6572 10280 13711 8459 27209 30026 10600 10293 10330 9132 10175 8592 6872 19935 4238 5779 \N 1.14500 HMDB32965 \N \N (97.06464, 2108.1726)(98.06338, 123.20897)(79.05482, 492.07108) TG(18:1(11Z)/20:3n6/18:3(9Z,12Z,15Z)) \N \N \N 5591 6546 8671 22120 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2003 \N \N 950 \N \N \N \N \N \N 1531 \N \N \N \N 2856 \N \N \N 9.14893 HMDB49464 \N \N (905.756, 573.45374)(906.76294, 395.47125)(907.7703, 137.04001) C56 H19 N20 O21 \N \N \N 13256 13708 11936 12552 13170 12838 4008 \N 4539 \N \N \N 6545 6908 6616 1493 2538 1046 1279 974 6305 6694 5157 815 1339 \N \N \N \N \N 2228 2040 4832 4501 5493 3494 1915 1774 1922 2.46501 \N \N \N (654.559, 733.94653)(655.0652, 595.39777)(655.5583, 298.0287) 4-Methyl-2-methylene-1-(1methylethylidene)-cyclohexane \N 5583 12706 7669 6238 8196 \N \N \N 11358 11484 12910 17211 16421 8562 15421 17574 19706 35857 42847 10429 10144 9684 11502 14210 14343 18191 22377 18616 39112 43922 16865 15441 16543 17827 9440 12047 11645 30136 6823 6563 6767 1.14300 HMDB61811 \N \N (151.1466, 4323.864)(152.14699, 529.0889) C24 H49 N2 O 12237 \N 11010 \N \N 2653 \N 10712 9553 16040 13640 14975 11775 10770 5148 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.12700 \N \N \N (382.39627, 1415.9546)(383.39432, 490.22452) Ketamine Esi+ 0.44700235 \N \N \N \N \N \N \N \N \N \N \N \N \N \N 10777 322958 347146 362037 1529150 2513721 303488 308859 372124 337163 361205 370720 353235 501694 369604 312592 366622 331755 450443 490849 576217 430865 425084 440623 2561310 250057 257574 264554 0.44700 HMDB15352 C07525 \N (238.09885, 116657.64)(239.10265, 17055.213)(240.09549, 39724.13)(241.1, 6741.308)(242.08626, 1230.0782)(243.0965, 422.375)(244.0894, 406.91)(260.08206, 513.3622) C24 H34 Cl2 N6 O4 P S5 11316 \N 10433 \N 6861 \N 13274 \N \N \N \N 12084 \N \N \N 4601 4243 \N 6890 8068 3865 3923 3779 4176 \N 3765 6167 7164 6345 \N 3968 3638 5243 \N 4750 3732 \N 4003 11512 4638 4087 3963 1.29401 \N \N \N (732.0535, 492.677)(733.05396, 290.1863)(734.06915, 411.37445)(749.06976, 752.4456) C17 H32 N S \N \N 17012 4319 \N \N \N \N \N 8450 \N 14080 \N \N 10174 \N \N \N \N \N \N \N \N 8201 5188 \N \N \N \N \N \N \N \N 9507 \N 7340 \N \N \N \N \N \N 1.60300 \N \N \N (283.23102, 2037.8856)(284.23352, 387.28107)(285.23016, 395.0228) C32 H37 O \N \N \N 11423 13186 10664 8231 10596 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1214 5970 \N \N \N \N \N \N \N \N \N \N \N 2.94299 \N \N \N (219.64876, 1024.8928)(220.1543, 505.99716)(455.31647, 163.79599) C32 H68 N9 O2 P2 S 11937 4978 11194 15302 15389 14769 10026 10570 9953 10556 12091 9759 11398 8959 5728 5245 4763 5319 14258 19262 2761 2476 \N 8186 7071 7558 12831 16684 12908 21449 25088 21625 5552 6386 6284 7495 7374 7978 31753 13108 13053 14161 1.40900 \N \N \N (705.4649, 156.46463)(722.50305, 810.7475)(723.50183, 374.49582)(724.5013, 74.166985)(727.4589, 663.76855)(728.4621, 270.4564)(729.45776, 96.39103) C19 H38 Cl2 O2 \N 3333 5782 \N \N 15366 \N \N 16170 \N \N \N 18510 11314 5510 \N 13890 \N \N \N \N \N \N 12164 \N \N 6805 \N \N \N \N 30085 13159 8880 \N \N \N \N 59870 \N \N \N 1.26400 \N \N \N (737.44, 191.33)(369.22845, 1344.2223)(370.23438, 460.38144)(371.23636, 857.4693)(351.2157, 1426.3541) C38 H66 Cl O6 12452 6113 12160 \N \N \N 12500 13081 \N \N 9687 \N 10251 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.04294 \N \N \N (654.4609, 810.8843)(655.4672, 362.97144)(656.46326, 408.03857)(676.4455, 516.1514) C19 H48 N10 S \N \N \N 15599 14561 15647 \N \N 9386 5945 6274 \N 9538 10320 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4.52598 \N \N \N (449.3862, 2063.0662)(450.38922, 827.3262)(451.38092, 388.57248)(471.3658, 502.41) C41 H87 N7 O2 5472 \N 5391 18189 16973 18700 6050 5789 7534 8641 7405 8026 18397 18498 7669 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3.28700 \N \N \N (710.7004, 1494.28)(711.702, 801.3179)(712.70264, 197.66785) Ceramide (d18:1/20:0) Esi+ 6.825019 \N \N \N 16633 16438 15399 2421 \N \N \N 3670 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.82502 HMDB04951 C00195 \N (594.58185, 667.85596)(595.5836, 347.926)(616.5611, 938.63) C60 H120 N13 S5 13788 5032 14590 10804 11356 12254 12611 12598 11886 9517 11100 9399 \N 7185 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.03599 \N \N \N (592.427, 1631.9708)(592.93665, 1310.9291)(593.4268, 1007.8415)(593.9367, 423.31332) C54 H56 N2 S 11360 4424 11289 4600 5223 \N 14446 14925 16250 10854 10637 10921 13180 16133 9209 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7.27695 \N \N \N (765.4224, 1082.4236)(766.4249, 693.30426)(767.4344, 441.65375) C49 H81 Cl N2 O2 P2 11034 8569 13609 \N \N \N 5056 11984 11964 11271 10285 11587 12441 13085 11125 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.16897 \N \N \N (828.5618, 806.3442)(829.56396, 617.18915)(830.58026, 818.16327)(831.5774, 609.66)(832.5878, 674.8008)(843.5638, 550.35)(844.58, 746.51) Esi+ 3.186015 \N \N \N 11410 11115 \N \N 11353 9787 \N 12010 \N \N 10333 \N 6665 \N \N 16070 \N \N \N 4082 3211 \N 3339 7686 \N 8067 7077 \N \N \N 6541 \N \N \N \N \N 6307 \N 6070 3.18602 \N \N \N (413.63843, 1925.6218)(414.6441, 641.55115)(415.6372, 204.87534) C38 H84 N18 O3 P2 10524 6674 10281 \N \N \N 15949 15980 15794 10158 10929 9979 9336 9158 7276 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 499 \N \N \N \N \N \N \N 372 \N \N 5.75497 \N \N \N (903.65045, 886.1535)(904.6553, 336.64642) C30 H65 N4 Esi+ 8.578926 7225 4016 12346 8251 9144 17786 20375 9695 10671 5931 6391 11132 5505 30336 6472 \N \N \N \N \N \N \N \N \N \N \N 2596 \N 6083 \N \N \N 4198 \N \N \N \N \N 7663 \N \N \N 8.57893 \N \N \N (482.52606, 939.227)(483.52863, 324.06793) Esi+ 3.6979918 10618 5923 15827 \N 10059 10045 7898 7127 12476 12494 17571 13140 16398 8004 7000 \N \N \N \N \N \N \N \N \N \N \N 8807 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3.69799 \N \N \N (354.40784, 1367.3112)(355.40735, 158.24199) Esi+ 5.0959916 8167 3861 7281 9432 7052 8286 20882 21492 21534 12570 13472 12561 7152 6651 5416 6847 6985 \N 3193 1589 3957 \N 3361 6256 5855 5701 2441 \N \N 1826 2247 \N \N \N 3281 4763 6032 5763 2220 4110 3673 3247 5.09599 \N \N \N (380.74344, 852.99084)(381.74414, 225.12828) 24-hydroxy-10Z-tetracosenoic acid \N 7519 23073 \N 28259 \N \N \N \N \N \N 4859 1228 1444 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 611 \N \N \N 4.55797 \N \N LMFA01050215 (383.3484, 297.5375)(400.37778, 363.94)(405.33426, 944.52)(406.33862, 322.5629) C25 H28 N2 O17 P2 S2 \N \N \N \N \N \N \N \N \N 11082 \N \N \N \N \N 222058 228844 222288 281991 307462 205483 207003 194766 243155 224082 200909 336754 302492 308012 188492 203204 210455 228718 225827 207557 183837 188719 215379 240419 231635 215609 197737 5.50600 \N \N \N (1509.08, 416.3359)(1526.0876, 800.5764)(755.03766, 11073.42)(756.0413, 2955.2112)(757.05084, 2196.188)(758.0565, 527.2662) C17 H34 N5 O P 11366 6155 16946 \N \N \N 12869 12561 13952 8461 \N \N \N \N 6454 \N \N \N \N 13082 \N \N 12788 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 16560 \N \N 10941 3.19897 \N \N \N (356.25595, 1602.3458)(357.26233, 333.91333)(373.2732, 595.70667)(378.2455, 51.22) C18 H37 N12 O \N 13133 \N \N 4247 5442 13706 \N 13312 \N 14749 \N \N \N 13111 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.13999 \N \N \N (438.32968, 1349.5227)(439.32547, 320.63858)(476.27597, 501.975) C21 H42 N2 \N 1736 \N 25353 24722 24615 3987 \N \N 5821 6337 \N \N 4889 2642 \N \N 555 6713 7833 \N \N \N 444 \N \N 2838 3987 3378 \N \N \N \N \N \N \N 645 \N 4322 705 \N 904 4.32000 \N \N \N (323.3407, 1238.1901)(324.34015, 341.676) C60 H107 N9 O3 P3 13019 2397 11947 12422 10895 10052 13909 13926 14280 11916 11914 11739 12110 12026 4430 3090 3364 4481 12808 16875 1850 2125 2053 3036 3089 3042 4622 8803 5444 2349 2655 2432 2574 3047 3615 \N \N 1693 12234 \N 3564 3865 3.18701 \N \N \N (1095.7782, 1086.9572)(1096.782, 778.73694)(1097.783, 291.89438) C39 H71 N S \N 4617 10498 15974 15541 16196 \N \N \N \N \N \N \N 9930 5180 6737 7376 8179 \N 2700 7160 7415 7765 7986 9641 10394 8910 12382 9813 18915 20866 \N 10231 9391 11622 10589 9357 8641 27703 9812 10633 11993 6.73295 \N \N \N (586.5391, 1790.7461)(587.543, 1039.6656)(588.5453, 457.82626) C7 H12 O22 P3 S3 11759 \N 11700 12837 12558 12496 10486 \N 10834 9386 9453 9835 \N \N \N 7749 7871 7873 14561 18513 6761 6576 6342 \N 7543 6726 10331 10982 9516 \N \N \N 7473 7332 6882 5649 \N 6953 31332 8722 \N 7203 3.29602 \N \N \N (319.4158, 1584.7386)(319.9155, 57.036125)(320.41934, 308.64322) 1-[(2,5-Dimethylphenyl)azo]-2-naphthalenol 18943 7215 15245 10170 6952 8184 \N \N \N 7131 \N \N \N 14199 12228 16884 17053 16580 75106 98059 12790 \N 8691 15862 17565 21621 27731 32684 20033 29466 38018 28120 26938 19212 18180 16470 \N 11295 82589 15631 22465 13608 0.76724 HMDB32889 \N \N (139.07248, 2575.0254)(277.13608, 2079.4546)(278.1399, 92.87375)(294.1601, 1444.8497)(295.16687, 356.99)(299.11255, 4485.165)(300.11987, 601.87823) C32 H59 N8 O 9986 3532 10408 14295 14539 14093 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.97190 \N \N \N (572.48975, 1117.83)(573.4903, 596.12836) Esi+ 5.769998 \N \N 11062 \N \N 3042 \N 9370 8909 18046 14571 14371 11563 13533 7054 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.77000 \N \N \N (550.5888, 895.062)(551.5868, 379.324)(552.578, 340.311)(553.57733, 129.70601) C53 H92 N4 7593 2898 7044 20976 20831 20277 17696 16668 16725 6846 7336 6896 6242 5084 4632 \N 2101 1962 \N \N \N \N \N 2171 2431 2229 \N \N \N \N \N \N \N \N 484 \N \N \N \N \N \N \N 8.27093 \N \N \N (785.7381, 789.27094)(786.7449, 445.78577)(787.7465, 161.95738) C7 H12 N7 10709 \N \N 11940 9509 12217 7773 9917 \N 10288 15553 12752 \N \N \N 7264 6837 8399 14608 20693 7369 5360 \N \N 6267 \N 9478 10884 5928 10669 10201 10865 \N \N 7113 \N 5070 \N 13164 \N 5059 \N 1.75301 \N \N \N (195.12279, 1716.0358)(196.12148, 230.04701)(177.11398, 394.2168) C27 H60 N3 S3 8171 4955 10343 15838 13104 13182 13647 17283 16794 5694 15768 12755 8320 8189 4127 4974 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3403 \N 2418 3654 \N \N 1725 \N \N 2.48600 \N \N \N (262.20422, 782.7925)(262.70648, 197.897)(263.2036, 156.13777)(525.38446, 257.99997)(545.3939, 359.42935) Esi+ 1.1120025 15612 6638 15574 8966 8881 9497 15626 16517 16273 11786 11639 11348 7673 7672 4740 9191 9545 10330 21676 27654 4828 4869 4582 7248 7354 6967 9659 11777 9776 18156 20232 20628 6950 6798 6716 9925 9750 9906 25526 9706 8329 7970 1.11200 \N \N \N (239.29616, 2321.3936)(240.29944, 252.80478) C37 H28 N22 O6 10665 5860 11274 11126 10860 13489 12197 11507 15173 11075 9003 10366 10383 14269 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1590 \N \N \N \N 15855 \N 12301 \N \N \N \N 7.10493 \N \N \N (877.2636, 964.8689)(878.26324, 439.19885)(879.2624, 132.84666)(859.25024, 910.32416) Esi+ 3.729022 \N \N \N \N \N \N \N \N \N 18942 19898 17905 4813 5120 718 9488 9988 11270 \N \N \N \N \N \N \N \N 1052 3259 \N 2286 1988 \N \N \N \N 1221 1484 850 36082 \N \N \N 3.72902 \N \N \N (694.6502, 809.79706)(695.15265, 765.48114)(695.6509, 436.7912)(696.1585, 271.53375) C25 H22 N2 O3 14707 \N \N 7781 8130 7706 \N \N 12211 13985 12616 13907 13375 11562 7657 \N \N \N \N \N \N 2987 \N \N \N 3665 5924 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.36100 \N \N \N (200.08708, 1300.0072)(200.59654, 418.70212)(437.122, 355.6257) PC(18:3(6Z,9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) \N \N \N 15378 14414 12830 2390 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 252544 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.47598 HMDB08189 C00157 \N (414.7793, 237.38599)(415.2796, 338.71402)(415.7744, 148.38)(828.5544, 3246.68)(850.53357, 1062.33)(851.54346, 728.66)(852.5512, 526.67334) C12 H35 Cl N16 O11 P3 S 17448 \N 18357 4475 4594 4658 10097 10708 10738 16513 \N 16976 15511 \N 5220 \N \N \N 9271 \N 1747 \N 1577 \N \N \N \N \N \N \N 2680 \N \N \N \N \N \N \N 8636 \N \N 1528 6.98697 \N \N \N (370.57135, 1909.2095)(371.0698, 91.935)(371.5755, 473.23605) Cyclointegrin 12832 10652 14765 10706 10695 9790 7984 8942 11642 14215 13941 \N \N 11724 9077 8380 9126 8580 9095 \N 7607 6027 7040 6832 8149 7201 8998 9866 8890 6643 9855 9639 9205 9134 7644 8078 8335 8659 \N 8621 8065 8090 1.35600 \N \N LMPK12111541 (369.13098, 1938.6221)(370.13672, 352.20923) C44 H72 N2 O4 P2 18390 7906 19313 \N \N \N 8819 8921 9034 7882 8493 8750 16394 13122 8748 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7.17095 \N \N \N (755.50214, 1536.7526)(756.5135, 757.16504)(757.5131, 252.04918) C44 H66 N8 P \N \N \N 16718 24130 20994 \N \N \N 4926 4953 2820 10387 12335 4691 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4.85402 \N \N \N (738.5207, 924.23004)(739.52527, 497.06335) C56 H20 N18 O15 P3 S 7952 1075 6950 16647 16701 16952 5854 5234 5930 16330 16550 16734 13220 12715 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.74896 \N \N \N (655.5218, 1011.38074)(656.01984, 813.15717)(656.52814, 430.12643) 3Z,6Z,9Z,12Z,15Z,19Z,22Z,25Z,28Z-Hentriacontanonaene 8951 \N \N 16390 18764 \N \N \N 13484 5016 8570 8960 \N \N \N \N 5609 \N \N 9796 \N \N \N \N \N \N \N \N 1765 16839 \N \N 7713 7993 \N \N \N \N \N \N \N \N 2.93701 \N \N LMFA11000016 (419.36652, 740.72235)(420.36346, 319.91925) C14 H24 N2 O13 P4 14116 6167 \N 13326 \N \N 11553 10745 12174 12655 12241 12172 10047 10819 \N 4005 4257 4849 8875 12707 3790 3609 \N 4118 4048 4515 8087 10308 7418 3689 4353 \N 5454 5530 5884 4408 \N 4072 18581 5067 4699 5605 1.24900 \N \N \N (553.03143, 365.23285)(570.05695, 618.0478)(575.0121, 929.1443)(576.0156, 90.66743) C42 H65 N11 O2 P2 11084 \N \N 6774 7513 \N 11507 11684 12542 13644 13654 13266 12725 13431 9781 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.18400 \N \N \N (409.74683, 831.94507)(410.25497, 425.55582)(400.73935, 536.8991) C27 H59 N14 O4 Esi+ 1.5630041 14413 8789 13911 14358 13013 14012 12973 13099 13271 12173 12939 11628 3099 4236 10141 5817 6960 7003 9790 13840 2093 988 3400 6305 6591 7208 9832 13709 9539 11366 16062 11890 5906 6017 5782 4710 2923 3404 32354 9684 10800 10150 1.56300 \N \N \N (644.4923, 1211.9647)(645.49133, 443.62598) C49 H67 N9 O2 S \N \N \N 7649 15293 \N \N \N \N \N \N \N \N \N \N \N \N \N 21801 30962 \N \N 21082 12904 \N \N \N 26509 19732 15131 25683 24372 25711 \N \N \N 15350 \N 26024 \N \N \N 5.18399 \N \N \N (846.5218, 984.20135)(847.521, 567.87213)(848.5186, 245.33427)(863.5474, 356.02335)(868.5298, 145.80832) CE(18:1(11Z)) 13795 3396 13286 13717 14338 14393 12605 12528 12448 10788 11100 10214 12314 12385 5335 4309 4152 4513 9776 11072 3325 3329 2829 3705 3942 3483 6054 7735 5987 2363 2877 2517 3561 4083 3737 \N \N 2411 11931 4069 4046 4015 3.29701 HMDB05189 \N \N (651.60864, 1049.0009)(652.61096, 533.6046)(653.6042, 194.8495) C60 H100 N6 O3 P2 S2 9166 \N 11065 1594 \N \N 8976 9049 \N 18890 20863 20206 \N 12311 3080 \N \N \N \N 16830 \N \N \N \N \N \N \N 5779 \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.01300 \N \N \N (540.3461, 2296.8691)(540.8459, 1516.0101)(541.35016, 794.9617)(541.8514, 211.894) PA(O-16:0/14:1(9Z)) \N 2208 6122 \N 19193 20237 16864 18799 16564 9821 9577 10082 5672 \N 3226 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1136 \N 5032 \N \N \N 2.47299 \N \N LMGP10020005 (605.44775, 1215.9093)(606.46014, 559.6557) C19 H47 N17 O2 \N \N \N \N 11531 \N \N \N \N \N \N \N \N \N \N \N 1058 \N 6258 8170 \N \N \N \N \N \N \N \N \N \N 3085 3296 \N \N \N \N \N \N 4927 1173 \N \N 3.18400 \N \N \N (1089.7614, 424.32623)(1090.7633, 311.7375)(546.41534, 509.10425)(547.4271, 110.2225) C33 H64 N9 O P 13781 5941 12803 13670 11814 13451 12728 12901 12419 10571 11430 10279 12462 11799 7080 3171 3451 4413 5939 6776 2627 2660 2539 \N 3292 3595 2986 5180 3747 2442 2324 2433 2475 2635 3067 2272 1266 \N 8322 2401 2965 2983 3.29901 \N \N \N (1289.9832, 542.5348)(1290.9869, 449.0935)(1291.9873, 165.78171)(634.4999, 357.0755) PE(14:1(9Z)/P-18:0) Esi+ 5.5639954 \N \N \N 11773 11942 10948 \N \N \N \N \N \N \N \N \N 12318 11910 12633 24500 25338 11888 12197 10905 14876 13186 13427 21239 21050 20499 15021 17043 16414 18527 18418 17995 13834 13037 14904 32211 17520 16051 16285 5.56400 HMDB08884 C00350 \N (674.5109, 1053.1608)(675.51166, 480.01602)(696.4904, 384.57632) C35 H73 N4 O 22075 7631 22828 6440 \N 6280 12725 12594 12363 14515 15168 13687 7395 5283 2797 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7.62195 \N \N \N (566.58746, 853.4715)(567.59125, 377.7464)(568.5782, 170.3054) 2-deoxy-20-hydroxy-5alpha-ecdysone 3-acetate 11571 4314 11589 15467 16208 13730 11679 11415 11991 11509 12937 11318 11997 11490 6671 10499 12058 11515 24812 31558 \N \N \N \N \N 9565 15503 17906 15914 20069 22646 19440 10532 \N 9834 8798 \N \N 41361 18302 16021 16101 1.52200 \N \N LMST01010191 (507.3278, 1967.8292)(508.33145, 688.43506)(509.32687, 127.91823) C49 H76 O3 P3 10684 3736 9664 6448 6952 6487 14002 15143 14661 16812 17436 16282 15199 12569 7899 \N \N \N 4287 4507 \N 1499 \N \N 710 \N \N 2322 \N 4966 5327 5351 \N 924 \N \N \N \N \N \N \N 787 4.27200 \N \N \N (806.50757, 946.45404)(807.5111, 553.5332)(808.5184, 164.947) C51 H102 Cl2 O6 \N \N \N 14873 15198 14218 13891 14621 14366 5542 5914 5777 \N \N \N 6699 5667 6637 1579 2738 779 1087 1481 5251 5342 6007 \N \N 656 \N \N \N 1636 1783 2142 4741 4672 4619 3709 1829 1575 1325 2.46601 \N \N \N (881.71014, 576.1171)(882.7126, 352.92838)(883.7172, 413.63193)(884.7207, 255.07849)(885.7243, 198.04935) C46 H21 Cl N10 \N 9475 13173 \N \N \N \N \N \N \N \N \N \N \N 12171 6148 6118 6053 9466 10254 5918 5075 4953 4534 5292 5223 8021 10013 9343 4777 5069 4976 6939 7574 6350 5030 4534 4751 12721 5549 5693 5250 1.29301 \N \N \N (375.04074, 176.70654)(749.1695, 778.59973)(750.16785, 516.67004)(751.17834, 469.89102)(752.07916, 159.0607)(753.0838, 113.66875) 2-amino-14,16-dimethyloctadecan-3-ol Esi+ 2.782993 12239 2530 \N \N \N \N 9031 \N 11109 20513 15491 16760 11390 13207 4373 \N \N \N \N 9791 \N \N \N \N \N \N \N \N \N 13175 13003 \N \N \N \N \N \N \N 2961 \N \N \N 2.78299 \N \N LMSP01080031 (314.33987, 1641.6014)(315.3373, 240.48572) C31 H65 N11 O P S 14263 7374 15133 14013 12883 14466 12253 13068 12045 8652 9744 9863 12861 10483 7940 7515 7691 8156 12494 16164 \N \N \N 6002 6636 6860 14389 18572 13975 15082 18088 14565 6717 7676 7900 3450 \N \N 48390 14924 14761 15129 1.54500 \N \N \N (671.4794, 200.22766)(672.49146, 93.466995)(688.5189, 975.2092)(689.5184, 363.8859)(690.5177, 94.198654)(693.4728, 819.44403)(694.4738, 299.64813)(695.4638, 127.5) MG(0:0/20:1(11Z)/0:0) \N \N \N 11571 \N 11817 \N \N \N \N \N \N \N \N \N 3043 \N 3479 5972 23142 2214 \N 1977 \N \N \N \N 6226 5166 \N \N \N \N \N 2792 \N \N 3347 29007 1233 2065 2283 3.49201 HMDB11543 \N \N (385.32626, 208.94249)(367.31735, 532.61536)(368.3233, 153.5)(407.31064, 512.7731)(408.3109, 86.3575) 6Z-Pentadecene 8529 3229 11201 25076 23170 20977 \N 4045 \N \N 6571 7373 14791 \N 3732 \N \N 7596 26727 34179 \N \N \N 5021 \N 4547 10126 14770 10774 11464 11911 11883 6712 \N \N 8937 8736 9239 28993 6205 6294 6292 1.30800 \N \N LMFA11000088 (211.23602, 1125.4998)(212.23787, 68.41033)(228.26752, 1007.8094) PE(14:1(9Z)/P-18:0) \N \N \N 11773 11942 11450 \N \N \N \N \N \N \N \N \N 12542 12047 12633 23921 25338 12008 12300 10905 14530 13186 13476 21239 21067 20499 15165 17043 16589 18527 18418 17995 14007 13037 15047 32312 17520 16234 16285 5.56400 HMDB08884 C00350 \N (674.5109, 1043.9047)(675.51166, 475.51703)(696.49036, 379.2463) C27 H59 N14 O4 14036 8789 13464 14358 11712 13819 12730 12332 12822 12036 12661 11459 7718 8330 9633 5817 \N 7253 8323 13840 \N \N 3267 4892 6353 7208 9734 13177 9352 11366 15346 11609 4536 \N 5193 3573 \N 3929 31889 9684 10800 9877 1.56400 \N \N \N (644.49255, 1319.0947)(645.492, 489.02374)(646.4916, 91.80394) 1-Cyclohexyl-11-heneicosanone 13429 3985 11657 1699 \N \N 11830 11364 11472 15349 17759 16321 14434 16465 6822 1279 1294 1543 5833 5626 1860 1446 1973 845 876 626 4191 3784 3894 1721 2198 1866 2551 \N \N \N \N \N \N 2454 \N 1996 5.51199 HMDB29802 \N \N (393.40723, 814.7661)(394.40433, 209.10362)(395.40134, 265.06152) C35 H71 N2 15125 3616 9354 \N \N \N \N \N \N 11100 13870 15789 16718 13740 6360 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.85296 \N \N \N (520.57306, 935.2601)(521.5762, 365.09222) C18 H26 Cl N9 O16 P2 S \N \N \N \N \N \N \N \N \N 10561 \N 10850 13319 12305 \N 63942 67788 70350 88156 79376 49251 54416 51047 55221 60669 50619 87826 104151 100589 55088 63776 60441 61246 65500 66465 57888 58529 58285 44728 56316 60492 60772 6.16972 \N \N \N (1507.1552, 533.839)(1509.0962, 501.06958)(1524.1024, 1537.7451)(754.0453, 828.50806)(755.047, 216.98422)(756.0452, 358.5555) C42 H84 N8 O 14342 6347 15128 \N \N \N \N \N \N 10405 14099 10322 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7.46394 \N \N \N (717.6836, 874.75507)(718.6893, 492.51)(719.6849, 134.06166) C45 H66 N5 O P 11635 3967 11439 \N \N \N 13698 13642 13159 12464 12030 12613 14520 14058 8170 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.37998 \N \N \N (724.5074, 1406.7716)(725.51166, 717.455)(726.512, 220.52998) C19 H44 Cl N6 O P 10954 \N 9908 9848 13373 12259 13682 12516 11083 11976 13005 11967 15267 10438 8886 \N \N \N 4721 \N \N \N \N 2968 \N \N 1973 3164 2693 2257 3214 \N 3425 \N \N 2448 \N \N \N \N \N 1436 3.58501 \N \N \N (220.15929, 600.7995)(220.65788, 129.8775)(221.15356, 206.48334)(439.3125, 664.925) Esi+ 5.05897 5880 694 4514 7320 7847 6551 26998 27964 28308 12816 14349 13456 4153 4557 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.05897 \N \N \N (1036.2308, 468.18143)(1036.7323, 652.1922)(1037.2316, 404.17145)(1037.729, 207.20459)(1047.363, 275.01068)(1047.8055, 338.73)(1048.2738, 234.61702)(1048.7167, 169.03857) lysoPC(26:1(5Z)) 13743 11943 13728 \N \N \N 13948 13448 13401 7933 11547 10357 \N 8724 11291 6812 8205 3096 \N \N 7260 6526 7978 8338 7978 6577 5569 \N 5016 5660 6065 5935 5261 7413 5545 6577 6433 6379 \N 8201 8197 4566 6.06698 HMDB29220 \N \N (634.47595, 1060.2329)(635.4753, 448.54126) C49 H103 N7 O4 P \N 21443 19268 4223 12477 6061 \N 15847 368 10156 4961 19366 13429 14362 \N \N \N \N \N 1371 6188 5517 \N 6894 \N \N 1943 \N \N \N 4917 \N \N \N 6982 \N 7190 \N \N 10514 7326 \N 7.55792 \N \N \N (885.78766, 441.48093)(886.79083, 281.84183) Cer(d18:0/h17:0) Esi+ 5.9639807 15264 5993 14240 10798 12144 10621 12617 11746 13887 9900 12126 11547 13684 14109 8856 3734 3037 3905 \N \N 2977 2832 2976 2898 3259 3203 4604 5309 4045 2055 2827 1902 3686 3433 3695 \N 2251 3007 6393 4048 2373 2465 5.96398 \N \N LMSP02020019 (570.54126, 430.56744)(571.543, 163.49501)(592.5258, 640.83856)(593.52606, 261.68198) C37 H70 O4 5933 \N 4201 27391 27507 26600 9148 9158 8749 8817 8818 8824 7690 8248 4931 \N \N \N \N \N \N 2136 1741 2482 2734 \N 2083 \N \N \N \N \N \N \N \N \N \N \N \N \N 1545 1673 6.25699 \N \N \N (579.53406, 925.47375)(580.5409, 377.02426)(581.53546, 149.32083) Esi+ 6.049979 15964 \N 12448 10916 10530 12645 \N 13259 12574 12522 \N 6108 14406 13718 7305 811 \N \N \N \N 1729 \N 954 \N \N \N \N 2775 \N \N \N 1694 \N 1629 \N 1227 \N \N \N \N \N 883 6.04998 \N \N \N (534.80566, 1332.5076)(535.81116, 629.8636) C23 H49 N2 13652 8453 14297 10817 11956 12348 13375 12764 13279 10803 13096 11782 11691 11278 8637 9746 10789 10351 12802 12372 8179 8220 8353 10138 9275 8894 12175 11088 10822 7721 7731 7521 9537 10675 8266 8626 8001 9710 12549 10963 9496 8980 1.03100 \N \N \N (354.39944, 878.67096)(355.40387, 192.31194)(371.4188, 1006.3198)(372.41852, 475.0081) C43 H72 O18 \N \N \N \N \N \N \N \N \N \N \N \N 11889 \N \N 255115 230933 226876 522441 627094 243441 256630 234059 239319 243031 218870 395548 448411 397130 250280 275318 269607 298465 287962 281419 213522 185456 220130 536660 283908 245096 248778 7.23893 \N \N \N (877.47156, 423.71002)(878.48206, 193.415)(859.4685, 5499.813)(860.4722, 2536.5059)(861.47736, 920.97345) TG(18:3(6Z,9Z,12Z)/16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) Esi+ 8.405898 \N 12547 \N 13754 7810 11545 \N 16082 13968 \N 10955 \N 12302 9296 10746 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 8.40590 HMDB52885 \N \N (901.7261, 1162.8661)(902.7332, 723.171)(903.73865, 342.44797) C37 H37 N \N \N \N \N \N \N \N \N \N 11109 13045 11631 \N \N \N 13657 14754 13486 \N \N 5652 3258 \N 7910 7380 5898 8675 \N 8073 8780 9607 \N \N \N \N 7978 6168 9152 17498 \N \N 3924 3.73302 \N \N \N (496.30133, 953.7501)(497.30536, 513.89453) C59 H119 N29 O12 12193 2011 11414 8284 9173 7699 16367 17401 13664 14464 16192 16587 14216 14043 5394 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.22297 \N \N \N (1426.9617, 1183.8627)(1427.9662, 1070.7286)(1428.9688, 551.06335)(1429.965, 218.12306) alpha-androstenol Esi+ 1.4329933 15629 4309 \N \N \N \N \N \N \N 15462 \N 17496 \N 12604 6195 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.43299 HMDB06571 \N LMST02020008 (590.3621, 210.49834)(275.23438, 1734.9467)(276.23306, 494.375)(297.20602, 427.53003) P,P-Dioctyldiphenylamine \N 4100 10525 14110 13806 13684 12424 12361 11628 16763 16722 13880 10800 10410 6293 4717 4513 5683 10203 13572 3652 \N 3567 \N 4528 4502 4705 7046 5578 8700 7522 6692 3738 3747 4812 3620 3379 \N 8944 4744 4508 4844 1.75100 HMDB61926 \N \N (394.35104, 1663.9313)(395.3489, 466.45575) C30 H14 N10 O9 P2 S \N \N \N \N \N \N 9002 \N 9600 \N 15268 14191 \N 11802 \N \N \N \N 35949 20426 \N 2022 \N \N \N \N \N \N \N \N \N \N \N \N \N 2138 \N \N \N 1446 \N \N 1.01701 \N \N \N (753.0164, 528.6072)(754.01697, 948.94006)(755.0227, 638.145)(770.05365, 398.70718)(775.00323, 2893.2932)(776.00183, 1083.8821)(776.9974, 325.0133) C35 H52 N3 P 11399 \N 12393 11748 \N 12742 11988 12945 13347 12209 13685 10854 11780 13838 7185 7096 6950 \N 13668 18596 \N 4543 \N 6374 \N 8416 10290 14764 11246 16761 18861 18237 \N \N 6827 6897 7353 6128 29851 13025 12321 12900 1.49800 \N \N \N (546.40063, 1601.593)(547.3947, 641.67346)(548.39307, 129.42334) Esi+ 0.9990026 9220 6854 \N \N \N 2423 8295 8961 8938 18460 22350 18488 15647 11888 13167 2817 2543 \N 27521 25712 5801 7660 6308 4106 2690 3061 16666 16366 14169 11357 11597 9644 5327 6172 6907 5286 5018 5998 24422 8626 7715 7949 0.99900 \N \N \N (395.7351, 3023.198)(396.73502, 366.66763)(397.73242, 162.06)(377.73337, 666.98694) PG(P-18:0/12:0) 13089 \N 12667 11207 11758 11865 15595 15483 14596 10817 11941 11093 4696 \N \N \N \N \N 33161 48811 \N \N \N \N \N \N \N 33419 \N 62562 62860 57064 \N \N \N \N \N 12481 \N \N \N \N 4.64399 \N \N LMGP04030028 (679.4935, 1730.8569)(680.49506, 683.00684)(681.4963, 173.32106)(701.48566, 486.27002) C57 H119 N13 O4 \N \N \N \N \N \N \N \N \N 16582 16900 16306 4528 6051 \N 10369 10504 10745 \N \N \N \N \N \N \N \N \N 3058 2263 \N \N \N \N \N \N \N \N 1710 23514 \N \N \N 3.73103 \N \N \N (525.98285, 1295.764)(526.4793, 990.8733)(526.9859, 375.64584) C21 H40 N P \N \N \N \N \N \N 13222 14439 16807 6093 \N 9885 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.28399 \N \N \N (338.29718, 2821.1199)(339.30014, 602.456) Hafnium 10307 \N \N \N \N 4578 25569 \N \N \N 11801 8387 \N \N \N \N \N 7830 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5431 \N \N \N \N 5.75803 HMDB29201 \N \N (560.79144, 2406.5586)(561.2967, 393.27145)(561.7913, 1212.04)(562.2935, 272.47336) C21 H49 N7 17294 5888 14643 4361 3633 3764 11815 12341 12362 18401 20586 18842 15080 16648 6855 \N 2249 \N 8371 12443 2737 \N 2727 1546 \N 691 4923 6576 4771 2197 4375 3706 \N 2680 2904 \N \N \N 5532 2633 2325 2495 6.06797 \N \N \N (400.41275, 1451.4623)(401.4147, 392.74564) Palmitoleoyl Ethanolamide 11206 5662 11197 16227 17571 18063 12193 10134 12493 \N 10451 9000 11652 12601 \N 7213 6224 6423 11702 15065 \N 5318 \N 5620 \N \N 9395 \N 7649 \N \N \N 6509 \N \N \N \N \N 14607 \N \N \N 2.80901 HMDB13648 \N \N (298.27213, 584.2917)(336.22382, 240.2565)(320.25534, 1225.9167)(321.25214, 313.7875) C40 H71 N17 O2 P4 12562 8286 11399 \N \N \N 14236 13322 11557 13143 12644 13463 13037 10403 12875 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.26197 \N \N \N (946.49414, 190.078)(968.4822, 1054.1674)(969.4912, 551.2867) C24 H36 Cl3 N7 O P3 S3 13524 \N 12929 \N \N 8414 \N \N \N \N \N 14641 \N \N 11715 4010 4047 3793 5667 6902 3686 3192 3378 3067 3581 3219 4881 7012 5599 2798 3012 3458 3872 5045 4382 2757 2989 2949 8240 3376 3703 3554 1.29201 \N \N \N (733.0526, 297.1916)(715.0389, 224.3997)(750.0668, 560.365)(751.0783, 516.92346) C40 H37 N24 O30 P4 S4 \N \N \N \N \N \N 12532 \N \N 11415 \N 11408 15507 12820 9863 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.00203 \N \N \N (793.5042, 577.8433)(794.00195, 301.635)(794.51154, 334.85) Esi+ 9.544852 9549 3176 9955 \N \N \N \N \N \N 18725 19249 19277 5889 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 9.54485 \N \N \N (902.8385, 705.3114)(903.84, 479.96573)(904.8551, 814.96716) Cyclodopa glucoside \N \N \N 23284 23397 23870 \N \N \N 6116 7467 6979 10418 8668 474 73808 78025 81707 89502 76838 62424 63910 63670 67873 68586 64061 96266 91052 90874 53443 59307 58024 61453 60397 58940 54193 51128 57731 65811 69099 67878 63909 5.40600 HMDB29833 \N \N (1094.2933, 1895.6041)(1094.7942, 2494.9316)(1095.2969, 1691.8354)(1095.7952, 899.65857)(1096.3083, 32.74) C16 H43 N10 O2 9569 3806 9716 13626 15222 14892 11568 12187 11534 17328 17349 17175 12097 12289 6664 4944 5150 5923 11720 15890 3839 4195 4473 4876 4460 4887 6504 7208 4991 8296 8583 8177 4247 4702 4737 4249 3033 4534 7882 5100 4215 4692 1.75401 \N \N \N (408.365, 2113.019)(409.3656, 566.6634) C8 H11 N O20 P3 S 15353 1534 14877 \N \N \N 15314 14616 \N \N \N \N \N \N \N 7268 7479 9076 53290 62368 3847 3991 3978 3071 3341 3926 16361 25465 17910 11937 12287 3440 6480 7368 8377 5834 6127 5564 44202 5383 5635 6344 0.34300 \N \N \N (566.8881, 5711.0327)(567.8915, 514.02374)(568.8854, 349.37912) C37 H24 N6 O2 P \N \N \N 7283 7396 7531 17598 18249 16300 \N \N \N \N \N \N 4168 4432 4315 11476 12129 3510 4016 3381 16246 14910 14517 13227 13739 11707 \N \N \N 10390 12364 9781 11805 10461 13053 17409 1915 1524 1432 1.04000 \N \N \N (616.177, 1350.1165)(617.18054, 562.308)(618.1838, 134.48409) Peroxydisulfuric acid \N \N 13184 14606 14192 16847 7912 10785 17723 7648 \N 8670 \N \N \N \N 10055 18399 24310 25738 \N \N 7387 \N \N 13994 17813 \N 13308 6431 9046 \N 12184 \N 15444 \N 8337 \N 45840 12532 14061 9026 1.03400 HMDB59920 \N \N (604.7378, 5189.9365)(605.73627, 1616.118) C32 H66 N9 O P2 15455 9217 15464 9879 17083 10594 15108 16622 11587 10480 12135 \N 7816 \N 9914 7880 \N 9327 10591 14840 \N \N \N 7776 7880 6676 12875 18146 13976 13950 21467 12757 9741 10602 11735 4659 \N 4929 40886 13245 14371 13230 1.98800 \N \N \N (655.48035, 162.80478)(672.52313, 1006.73395)(673.5217, 386.40714)(677.47626, 837.39124)(678.4777, 328.49518) C30 H65 N4 Esi+ 8.570946 6327 \N 11711 8251 8251 15825 20273 9695 9382 23408 6321 11425 7036 30336 5718 \N \N \N \N \N \N \N \N \N \N \N 2596 \N \N \N \N \N \N \N \N \N \N \N 6490 \N \N \N 8.57095 \N \N \N (482.5265, 1084.4507)(483.52902, 378.92123) C51 H72 N3 O2 P 15341 \N 16024 \N \N \N 9082 9448 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 15949 \N \N \N 16320 \N \N \N \N \N 5.84000 \N \N \N (1597.0706, 85.14)(790.5428, 772.26666)(791.54517, 429.71402)(792.5597, 136.305)(807.5707, 794.095)(814.1784, 647.52167)(814.5375, 2340.075) C37 H67 N8 O2 P2 11265 5715 9829 \N \N \N 17602 17563 18510 14652 14811 14397 9495 9359 6823 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.32497 \N \N \N (718.4917, 1381.231)(719.5, 613.64417) PI(18:2(9Z,12Z)/20:3(5Z,8Z,11Z)) 5353 \N 10571 \N \N \N 12220 10287 10970 \N 14584 \N 21768 21722 5479 \N \N \N 29234 31792 \N \N \N \N \N \N 25645 27134 22512 \N \N \N 17038 \N \N \N 17999 34395 16851 \N \N \N 5.37701 HMDB09854 C00626 \N (886.02905, 633.105)(887.0242, 428.93625)(888.1797, 419.95834)(889.5117, 333.69998)(890.5207, 440.8825)(891.5218, 299.69)(903.50806, 547.83)(907.52783, 807.9345)(908.53296, 451.71112)(909.5407, 405.91614) C59 H20 N6 O12 P4 S 14578 6993 15092 15548 15513 13840 7902 14765 14300 12134 11725 12506 13379 12464 8185 6873 7423 6265 8069 8568 6574 6025 5813 7482 7375 6614 8798 8352 8486 3674 3795 4368 7134 5961 5838 5606 4451 5883 9618 7767 6760 6520 3.19601 \N \N \N (581.2778, 237.37389)(581.49805, 287.52438)(589.5111, 794.5499)(590.0163, 597.1887)(590.51025, 328.1574) C12 H22 N3 P 12344 \N \N 15045 13937 12664 16632 16591 \N 8851 12941 11532 12107 \N 6005 \N \N \N \N \N \N \N \N 11321 9852 9221 6301 \N \N 17533 19062 \N 5094 6316 \N 6242 \N 6005 \N \N 4748 5459 2.93701 \N \N \N (517.278, 1074.704)(518.2861, 348.4417)(240.16206, 587.41)(241.16147, 86.4677) C47 H93 N6 7559 2572 11728 \N \N \N 6914 \N 9588 24684 19774 25480 11651 14812 3899 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.98397 \N \N \N (742.753, 1049.6719)(743.75525, 602.4345)(744.75684, 159.9909) C35 H75 N4 11046 \N 9813 \N \N 2470 10432 10897 9588 20634 18296 19275 19353 14585 5216 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4.20601 \N \N \N (552.60504, 589.4417)(553.6086, 174.58) C27 H54 N20 Esi+ 6.058981 13931 9207 \N 4760 \N \N 18620 16087 15957 12635 14045 12784 9218 \N 11910 6570 6914 6973 2562 \N 4225 7252 7838 7374 7557 6321 3889 2100 4830 5740 7274 6532 6331 6040 6400 6707 5902 7588 \N 6596 6831 6508 6.05898 \N \N \N (659.4907, 859.50946)(660.49243, 346.73355) Ceanothine D 11846 6263 12427 23224 23167 21339 8748 10046 7932 10168 11983 11746 12753 11376 7088 3696 3319 \N 11769 15818 4533 \N 4293 11879 12482 9983 11829 6854 \N 32783 34520 9535 7003 6596 \N 6563 5769 5463 12648 7346 5852 5352 2.27501 HMDB29341 \N \N (243.16069, 1446.774)(243.6609, 607.91705)(244.15742, 359.50656)(485.2956, 166.51631)(486.2932, 48.798336)(467.26852, 517.02)(523.36194, 130.1425)(502.3322, 95.88924)(507.27734, 483.6263)(508.27917, 112.71136)(509.28394, 410.29053) C12 H32 N8 O2 \N 5418 12549 \N \N 13008 16753 16683 \N \N 12476 11905 \N \N \N \N \N 10318 \N \N \N \N 7431 \N \N \N 17858 \N \N 55396 58513 56699 \N \N \N \N \N \N \N \N \N \N 4.64199 \N \N \N (679.4935, 1704.3861)(680.4937, 685.2485)(321.26877, 290.55103) PC(14:0/20:1(11Z)) \N 10459 \N \N \N \N \N 14955 \N \N \N \N \N \N \N 3163862 3248095 3555836 7192903 8752970 2772977 2776996 2768474 2928428 2990305 2924373 4470921 5550460 4603409 2956321 3193633 3163107 2990030 2943769 3122149 2938615 2797261 2904923 8022319 2972357 2941248 3029573 6.28397 HMDB07879 C00157 \N (1520.1273, 1420.1234)(1521.1305, 1126.7322)(1522.1321, 573.0479)(1523.1447, 561.95996)(1542.1326, 706.31287)(1543.1373, 549.4085)(1544.1506, 575.9678)(760.585, 51853.86)(761.5882, 23364.416)(762.58984, 6237.6885)(763.5813, 1457.6299)(798.53925, 1196.9988)(799.5406, 629.13995)(800.54425, 442.40997)(782.56647, 42547.504)(783.5703, 20839.22)(784.57275, 5502.352)(785.5676, 1341.1055) C41 H42 N9 17445 3817 12102 \N \N \N 14687 19104 15911 11111 11810 11904 11987 14466 8156 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.28998 \N \N \N (661.3642, 304.9527)(683.3449, 596.7425)(684.3462, 337.64417) Docosanamide Esi+ 4.9410143 \N \N \N \N \N 4882 \N \N \N 18306 11628 16046 \N \N \N \N \N \N \N 17430 \N \N 2274 \N \N \N \N \N 8337 \N \N \N 2001 \N 4492 \N \N \N \N \N 2171 \N 4.94101 HMDB00583 \N \N (340.35638, 1134.1589)(341.35114, 241.96802)(342.35864, 196.17375)(362.33478, 383.33002)(363.3342, 116.53428) C43 H65 N12 O3 P2 13677 7493 13156 \N \N \N 14078 14819 14886 13460 16160 14449 12844 9644 8058 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.33897 \N \N \N (860.4847, 1101.4532)(861.4887, 637.3858) (ent-2b,4S,9a)-2,4,9-Trihydroxy-10(14)-oplopen-3-one 2-(2-methylbutanoate) 9-(3-methyl-2E-pentenoate) \N \N \N 16186 17944 16611 6910 \N \N \N \N \N \N 6034 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 8.70892 HMDB40993 \N \N (897.5794, 396.96002)(898.58154, 273.732)(899.59265, 616.506)(899.7889, 596.24335)(900.79645, 530.6533) C20 H19 N 14219 6060 13216 8843 9247 \N 12800 12500 13048 14395 14398 14483 18100 18535 8530 \N \N \N \N \N \N \N \N 8055 8331 \N \N \N 6691 5789 7819 \N 10482 9677 10172 \N \N 6021 \N 10497 \N 8693 1.74200 \N \N \N (274.16, 2297.1396)(275.16513, 618.156) C52 H83 N11 O4 S 6157 1820 6323 27346 27793 27863 21179 21629 20584 5919 6882 6091 5199 4724 1628 8069 8519 9355 \N \N 2684 2993 3240 10456 11156 11026 \N \N \N \N \N \N 3272 2789 3637 5043 5060 5576 \N 3033 4018 3987 8.29189 \N \N \N (958.6433, 510.31482)(959.6429, 331.26578)(960.6454, 157.5584)(980.63916, 698.53784)(981.6419, 387.26025) Tuberculostearic acid \N \N 12012 17324 18128 15224 \N \N 9263 \N 4534 \N \N \N \N 5381 6303 6001 \N \N \N \N \N 7126 \N 5611 \N \N 6873 \N \N \N \N \N \N \N \N 4546 \N 6800 \N \N 3.98800 HMDB04085 C16794 \N (299.29535, 741.17004)(300.2919, 160.7225)(281.27762, 238.19766)(316.31528, 370.69073)(321.271, 550.90076)(322.27176, 116.71501) C60 H38 N26 O12 P3 S2 \N \N \N 17914 17340 17688 7742 7707 8412 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 41820 48720 \N \N \N \N \N \N \N \N \N \N \N 2.93698 \N \N \N (736.5982, 2161.1377)(737.1007, 1975.4675)(737.59534, 1222.2125)(738.1025, 357.70374)(738.5893, 342.65) C9 H2 N O15 P3 S4 \N \N 13870 15508 \N 16619 \N \N \N \N \N \N 11353 7006 \N \N \N \N \N 15924 4916 \N \N \N \N \N \N \N \N \N \N 6484 \N \N \N 5744 \N \N 27864 \N \N \N 1.03300 \N \N \N (293.38345, 3346.659)(293.88068, 429.119)(294.3869, 464.33902)(607.7409, 220.77144) Arg Lys Lys \N \N 9922 \N \N \N \N 15136 10412 \N \N 10379 16666 \N 14836 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.21600 \N \N \N (431.30737, 1134.5482)(432.3049, 391.08)(453.28506, 306.3967) Ketamine Esi+ 0.3730021 \N \N \N \N \N \N \N \N \N \N \N \N \N \N 12896 255615 259857 277226 695407 742609 279969 279318 262777 312770 315949 285186 236960 263949 197250 222611 228351 256537 413152 399173 400860 347008 365732 411482 3117030 231297 216018 208897 0.37300 HMDB15352 C07525 \N (238.09883, 73976.45)(239.10304, 10911.977)(240.0923, 30983.525)(241.09709, 5009.8706)(242.0794, 3760.918)(243.0827, 502.34238)(244.08362, 429.72476)(260.082, 1034.1019) Bromobenzene-2,3-dihydrodiol 17330 \N 19402 \N \N \N \N 7597 \N \N 16474 16028 10228 \N 3271 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7.85392 HMDB60445 \N \N (592.8843, 1167.0057)(593.8905, 619.5) alpha-androstenol 12829 4108 12400 \N \N \N 6947 \N 10549 15850 17727 19407 15152 16411 10669 \N 5470 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7040 \N \N \N \N \N 3793 \N 1.42443 HMDB06571 \N LMST02020008 (588.3548, 344.78076)(588.5509, 120.60801)(589.3519, 651.31665)(590.3573, 260.0111)(275.23386, 1873.453)(276.23358, 481.19275)(292.23117, 646.33105)(297.20602, 487.30847) Pentylbenzene Esi+ 3.183016 \N \N \N 12785 13139 13523 12846 \N 12359 \N 12258 14042 12860 12436 \N 4477 \N \N 13936 19516 3895 3848 3964 3198 3422 4476 \N 9360 1318 4418 9791 6322 5144 \N 3711 4545 \N \N 17083 \N 5875 5911 3.18302 HMDB59834 \N \N (149.13055, 2495.4019)(150.12973, 165.42795) C42 H76 P2 S 13454 \N 10300 7694 \N \N 22613 \N 24357 13580 15138 \N 8705 6189 7324 \N \N \N \N \N \N \N \N \N \N \N \N 1696 \N \N \N \N \N \N \N \N \N \N \N 2443 \N \N 5.76098 \N \N \N (338.26584, 749.5181)(338.76804, 406.3718)(339.26755, 302.74298)(346.77927, 489.82907)(347.2763, 270.726)(347.777, 98.742) C17 H33 N6 O21 P2 S2 \N \N \N 13509 17525 17713 \N \N 15866 11941 \N \N \N 10510 3499 9014 \N 2789 \N \N \N 1582 4486 \N \N \N \N 13219 \N 10245 11031 \N \N \N 6424 5539 \N \N 27814 \N \N 4848 3.19400 \N \N \N (392.5299, 1407.7911)(393.03287, 204.91383)(393.52798, 284.56412)(414.51996, 1234.6941)(415.0218, 310.721)(415.51804, 251.76112)(806.0328, 606.59283)(807.0312, 288.9086) C9 H21 N4 \N 7057 18336 \N \N 21432 \N 7938 \N 9861 10284 \N 17068 15467 9191 5075 \N 4359 11011 15045 \N \N \N \N \N \N 3788 7643 \N \N \N 2837 4235 5023 \N \N \N \N \N \N \N 2550 1.21000 \N \N \N (186.18385, 1228.2334)(187.17908, 110.83474)(188.1726, 21.03) C57 H14 N13 O10 P3 S 9796 3034 9792 1158 \N \N 34006 35835 33442 9159 10085 9484 5255 4309 3166 6858 7161 6931 3624 \N 4020 3704 3425 6133 5483 5433 3241 3558 3557 1887 1887 1474 4726 5194 4072 5277 4182 5398 5409 4647 4484 4142 5.76499 \N \N \N (1165.999, 875.92096)(1167.0021, 682.2867)(1168.0042, 274.94666)(1169.0034, 112.25462) C8 H9 N2 O15 P3 S 18910 2525 18126 \N \N 1296 17303 17442 \N 12864 15383 \N \N \N \N 9231 9608 11385 58799 69799 5296 5135 4907 1820 \N 1993 18176 28006 21176 14492 15175 4612 8808 9248 10609 2999 2678 2799 46751 4433 5022 6536 0.34300 \N \N \N (498.9008, 6169.9053)(499.90366, 472.3907)(500.89877, 308.72437) 3Z,7Z-octadecadienoic acid Esi+ 2.4540093 12559 4829 \N 14695 \N 19857 6721 \N 5434 \N 16376 \N 20192 22002 7250 \N 16132 22832 \N \N 24443 25843 30981 23671 24375 29798 42237 44840 37627 32622 35431 27910 27086 27763 27919 23058 \N 23595 141344 25388 21373 24567 2.45401 \N \N LMFA01030313 (281.2269, 196.625)(263.23062, 369.241)(319.19443, 1095.8213)(298.27386, 1509.329)(299.27487, 424.8031)(303.22742, 2767.349)(304.2288, 178.49) 4,8 Dimethylnonanoyl carnitine 13063 6776 11342 3709 \N \N 22710 23521 22988 11769 12721 12150 9252 \N 6949 \N \N \N \N \N \N \N \N \N \N 471 \N \N 294 \N \N \N \N \N \N \N \N \N \N \N \N \N 5.76397 HMDB06202 \N \N (681.5098, 910.09717)(682.5229, 682.2079)(683.52783, 286.73276) C25 H4 P4 S2 \N \N \N \N \N \N \N 15859 \N \N \N 10192 12465 13997 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 0.38900 \N \N \N (492.8775, 7414.1875)(493.87357, 2099.4849) Esi+ 6.0489674 18087 2822 18404 10225 \N 10695 15910 16064 17084 12519 13405 12703 17029 14594 4458 \N \N \N \N \N \N \N \N \N \N \N \N 1989 \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.04897 \N \N \N (1132.0408, 694.612)(1132.5222, 401.22748)(1133.0243, 424.14664)(1133.5242, 236.47751)(1123.0675, 525.07666)(1123.5715, 725.62994)(1124.0715, 584.66266)(1124.5774, 379.05713)(1125.0359, 230.0382) C28 H42 N2 O4 12816 6200 12072 17618 \N \N 14470 12619 13486 \N \N 14184 15459 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 11820 \N \N 7119 \N \N \N \N \N 17168 5045 \N \N 2.81399 \N \N \N (236.1645, 207.75499)(471.32718, 616.3315)(472.33212, 365.56833)(473.33197, 305.218)(454.3303, 727.5431)(455.3287, 450.94186) 3alpha-Acetomethoxy-11alpha-oxo-12-ursen-24-oic acid 14514 14148 9133 \N \N \N 17008 16933 18168 15366 9622 8149 11048 11459 \N 465 \N \N \N 6038 \N \N \N \N \N 667 \N \N \N \N 1512 322 \N 529 986 528 \N \N 3232 \N \N \N 4.39399 HMDB36673 \N \N (527.3734, 614.879)(528.3795, 261.63052) C60 H17 N6 O14 S3 17792 4277 \N 13222 13355 12655 15796 15414 16085 14038 13639 12648 16092 \N 7104 2121 \N 1863 2270 709 1837 2078 2200 \N 2738 932 2449 4300 \N 1557 2028 1949 \N \N \N 2090 1726 \N \N \N 2916 2338 6.05198 \N \N \N (571.50555, 968.9594)(572.0115, 737.1735)(572.50824, 472.65656)(573.01074, 164.42422) C11 H23 N4 O 10280 1869 8618 21062 22118 20509 \N 1508 \N 15619 16918 14331 15379 15678 8259 10407 10197 11977 \N \N \N \N \N \N \N \N \N \N \N 4141 3919 1235 \N \N \N \N \N \N 25034 \N \N \N 2.69700 \N \N \N (228.1947, 1463.3524)(229.19426, 207.0065)(250.17819, 825.0163) Axillarenic acid \N 4596 11004 20926 20428 18585 \N \N \N \N \N \N 4006 \N \N \N \N 6680 \N \N \N 4986 \N \N \N \N \N 6930 \N \N \N \N 4531 4857 \N \N 3691 5119 \N \N \N 6276 4.17698 \N \N LMFA01050418 (399.34518, 606.6178)(400.3492, 208.86418)(421.32806, 1006.56067)(422.33347, 329.73386) 3-Methylbutyl 3-oxobutanoate \N \N 32353 12191 14554 17164 \N 16217 17898 \N 2721 5178 7748 10496 9358 3425 \N \N 67997 92360 \N \N \N \N \N 4971 40378 45807 33923 \N \N \N \N \N \N \N \N \N 58922 \N \N \N 0.73900 HMDB36396 \N \N (173.12006, 298.8978)(174.1206, 34.99)(175.1177, 52.04)(155.10583, 1969.7627)(156.1057, 98.76159)(190.14073, 400.45312)(195.10239, 2833.6375)(196.10596, 77.905)(197.1063, 202.33) C42 H68 Cl3 N12 O P 13335 \N 13027 12379 11306 9389 13982 \N 9419 14630 14586 15597 18224 13453 13091 \N \N \N \N \N \N \N \N \N \N 5650 4602 \N \N \N \N \N 1674 \N 3087 \N \N \N \N \N \N \N 6.20999 \N \N \N (445.80823, 189.425)(446.30865, 220.7225)(893.4515, 386.80154)(893.46484, 244.78285)(894.2784, 276.17834)(894.6103, 323.925)(872.60004, 520.13226)(873.5902, 400.69846) C16 H45 Cl N15 \N \N 17167 12642 \N 14551 \N 13401 13171 11169 14532 11844 13355 10858 \N \N 1879 \N \N \N \N \N 1847 \N \N \N \N 5490 \N \N \N 3754 2085 \N \N \N \N \N \N \N \N \N 3.18501 \N \N \N (483.37445, 1524.894)(464.37125, 1146.6575)(465.36948, 625.0567) C18 H15 O23 13231 8426 13308 9828 10211 11096 15561 15838 15635 15121 14850 14233 14608 15053 12366 5464 5717 6015 9184 9428 4871 5155 4477 \N 5046 4625 6900 9039 7179 4217 4560 4768 5790 6373 6068 4496 4630 4637 12542 4494 5336 4701 1.29600 \N \N \N (600.0076, 1026.2914)(601.013, 198.3744)(621.99304, 1050.1597)(623.0031, 134.33287) C17 H36 N5 O2 \N \N \N \N \N \N \N \N \N \N \N \N 16049 15728 8119 1619 1496 1897 4084 5538 \N \N \N 2330 \N 1574 3232 4076 2608 \N \N 640 7120 7822 8135 \N \N \N 6795 \N 1176 580 1.07131 \N \N \N (343.29434, 1413.8217)(344.29388, 389.08502) C24 H54 N5 10064 \N 13196 \N \N \N 12778 12343 \N 15674 15845 13873 13140 12856 \N \N \N \N 2905 2988 \N \N \N \N \N \N \N \N 768 \N \N \N \N \N \N \N \N \N \N \N \N \N 5.69002 \N \N \N (413.44376, 1778.799)(414.4371, 621.3775) C42 H87 N2 4670 15114 11621 6312 6894 \N 23560 \N 23878 12990 15187 16505 4002 18233 14481 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 8.11692 \N \N \N (620.69977, 973.2669)(621.70105, 468.39154) C60 H16 N13 O8 P4 15356 5551 16681 5313 3600 5438 9408 9055 16341 25382 24129 24920 18998 10947 9698 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.14897 \N \N \N (1171.0269, 707.7594)(1172.0294, 598.4347)(1173.0294, 240.74802) C21 H20 N5 S 22383 10028 21805 \N 8200 2712 16957 7387 17368 \N \N 20172 13746 11169 8727 5777 7152 5423 8501 7853 4514 2024 3868 4159 4266 5773 7043 9135 6334 7490 7215 8281 6960 4942 7741 5117 5736 6779 4996 5429 5450 6196 1.35842 \N \N \N (188.08003, 1703.2732)(188.57867, 618.5272)(189.08011, 405.93134) C22 H47 N4 Esi+ 5.27402 5882 \N 8025 \N \N \N 3671 5072 6198 26909 27113 27998 14924 15067 6426 11337 12137 13059 5238 6122 \N \N \N 3204 3127 \N 4016 \N \N \N \N \N \N \N \N \N \N \N 23892 \N \N \N 5.27402 \N \N \N (368.38843, 1575.2258)(369.38446, 433.13297)(390.36603, 445.0274)(391.36694, 126.43706) LysoPE(16:0/0:0) Esi+ 1.6300094 \N \N \N 16451 16481 14924 \N \N \N \N \N \N \N 5748 \N \N 7703 \N 33813 48697 6883 4903 3925 6567 5589 6748 11998 14003 11640 8422 4921 6272 10427 14169 \N 5961 6606 6905 25441 5546 10144 5930 1.63001 HMDB11503 \N \N (454.29254, 1564.1146)(455.2946, 619.28754)(436.27512, 232.99857)(476.27798, 550.6944)(477.2871, 467.09998) (Ñ©-2-Methyl-3-(2-methylphenyl)propanal 10387 \N \N \N \N \N \N \N \N 15054 14167 14024 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3360 3947 \N \N \N \N \N \N \N \N \N \N 1.42099 HMDB40245 \N \N (163.11066, 2638.9116)(164.11143, 473.2683) C53 H77 O8 P S \N \N \N 13617 12566 14127 \N \N \N \N \N \N \N \N \N 73826 75522 75255 164865 190344 67452 59589 64046 80467 79773 75271 125871 151409 108194 81598 86606 70331 77579 71288 70648 96822 88106 116011 214613 65105 64756 65043 4.86701 \N \N \N (905.5146, 2171.0698)(906.5185, 1163.3373)(907.52466, 661.93164)(927.49756, 849.43396)(928.5014, 452.08426)(929.51056, 246.95331) 6,8-Tricosanedione \N \N \N \N \N \N \N \N 11375 17673 16020 15965 13506 \N 6118 \N 10142 11563 14977 \N \N \N 2584 \N 5337 4578 \N 12391 \N 10619 9750 6885 5445 5446 6157 \N \N 5392 34940 4488 4107 \N 3.67301 HMDB35564 \N \N (353.34747, 285.2968)(370.37274, 1289.6676)(371.37183, 417.35175)(372.37338, 282.2609)(375.32663, 500.4417) 2,3,7,11,15-Pentamethylhexadecanoic acid 12395 6571 12905 13905 16368 16185 \N 14235 13337 15365 14226 13023 16151 15110 8570 \N 4707 6934 11999 13299 2906 3274 2337 3662 4160 5020 867 3137 1626 6345 \N \N 6414 2980 \N 5564 5337 4041 14429 2505 2601 5207 3.58701 HMDB31319 \N \N (327.32632, 1590.6442)(328.32626, 495.48837)(350.3036, 172.22166) C19 H46 N15 S2 \N 7386 33454 \N \N \N \N 6025 \N \N \N \N \N \N 6967 \N \N 12089 \N 37217 \N \N \N \N \N \N \N \N 12177 16411 37750 \N \N \N \N \N \N \N 55955 \N \N \N 1.15200 \N \N \N (275.1818, 644.10504)(275.6923, 137.74333)(276.1789, 100.335)(549.32654, 517.92004)(550.3294, 211.31699)(551.32794, 508.29697)(531.32635, 468.33286)(571.34973, 450.97598)(572.3508, 152.47556)(573.34674, 433.88376) C27 H55 N7 \N \N \N \N \N \N \N \N \N \N 10490 11904 15359 16214 \N \N \N \N \N \N \N \N \N \N \N \N \N 5752 \N \N \N \N \N \N \N \N \N \N 97047 \N \N \N 4.96604 \N \N \N (478.45816, 1167.7933)(479.4606, 401.34668)(502.12222, 2040.4567)(501.445, 3381.41)(502.4443, 718.82) C39 H68 N2 O2 P2 20963 8820 22232 15318 15340 14239 10245 9574 10368 10158 10701 10184 18853 16851 9498 15281 18145 15533 12943 3278 16392 17157 15428 25009 24731 22092 22492 22793 22009 50489 53626 19756 24903 22215 24278 21562 20830 23849 45941 24127 24291 21971 6.74096 \N \N \N (659.48315, 2311.2317)(660.48645, 954.9668)(661.4876, 249.01926) C34 H65 N11 6130 \N 8157 17797 17964 17756 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.97794 \N \N \N (628.54895, 936.34406)(629.5532, 474.35602) C32 H61 N4 10508 \N 11540 10736 10021 9479 24858 25231 23856 13849 13697 13626 8505 9026 5045 7619 6898 8046 6065 3250 5255 5214 4419 6935 6763 6758 5667 6004 5049 3658 3903 2751 5162 5714 6017 5659 5582 6090 8843 6236 5111 5756 5.76600 \N \N \N (502.49634, 1044.509)(503.4967, 403.0642)(504.49368, 44.535) mono-isopropyl-disopyramide 12750 \N 12999 \N \N \N 11235 11849 10185 11682 12851 11853 20304 20060 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 0.38000 HMDB61024 \N \N (298.1892, 2699.7952)(299.18637, 519.4313)(336.1435, 1867.13)(337.1406, 340.755)(338.1358, 691.745) Dibekacin \N \N \N 6504 \N \N 17696 19266 \N 12543 8607 17044 \N \N \N 6427 10540 8478 16912 17544 34812 \N \N \N 6220 4213 22052 7586 15865 15124 6846 13708 6076 8063 6636 \N \N \N 18336 \N 9274 7117 1.16304 \N \N \N (452.27243, 493.89835)(453.27722, 685.65454)(434.26172, 450.04718)(469.75833, 621.8173)(470.69907, 415.5364)(471.30185, 625.126)(474.25232, 907.9256)(475.2635, 419.48874) Esi+ 5.962978 16760 6693 15466 16764 14788 15167 16656 12399 15996 15024 15276 13393 11377 12481 6316 \N \N \N 14244 10023 8026 \N 3840 \N \N \N 16858 20364 16852 12945 14461 11648 9290 11214 11336 \N \N \N 17401 \N \N 6522 5.96298 \N \N \N (494.56403, 1066.8186)(495.5668, 388.21466) C49 H99 O2 P 7817 5008 8405 \N \N 208 7565 6494 7142 27606 28460 27547 16882 15354 18796 \N \N 3587 163592 208738 8118 9096 7266 2013 1955 2674 42255 62944 41488 21426 22727 19956 7135 6248 8109 5280 6301 5415 148005 10622 10539 9944 0.99800 \N \N \N (751.7449, 5804.0977)(752.7505, 3154.161)(753.7523, 811.2606)(768.77374, 2065.2415)(769.77783, 992.3713) C25 H40 N4 19343 7916 20522 12793 16096 14619 \N \N \N \N \N \N 4238 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2.14398 \N \N \N (397.3245, 354.85858)(419.31256, 1276.7513)(420.32083, 467.60287) C7 H6 12864 \N 11327 13257 15189 10205 12578 18354 10460 12546 14916 12309 17759 16608 \N 7306 8948 \N 10346 12994 \N \N 5239 5141 20645 7844 6860 6815 6536 6178 \N 5469 \N 4915 \N \N 3938 \N 14051 6923 \N 5203 1.29700 \N \N \N (91.05504, 2333.0032)(92.0563, 166.7729)(108.07867, 112.91333) C37 H71 Cl O2 P2 \N 8284 \N \N \N \N \N \N \N \N \N \N 19358 17423 9831 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3.19198 \N \N \N (645.4735, 964.10254)(646.4793, 511.03)(647.45435, 429.7725)(648.4498, 87.08) C11 H10 N3 O16 P3 \N \N \N \N \N 39500 7138 7736 \N 9245 \N \N \N 13426 5505 \N \N \N 22344 37965 2011 \N \N 6879 \N \N \N \N 10162 22102 \N \N \N 6045 7388 13141 \N 13975 \N \N 5858 \N 1.31000 \N \N \N (267.47128, 4182.01)(267.96896, 702.92645) C38 H66 N13 O3 P3 16027 15046 14661 \N \N \N 15275 16402 14323 12497 13952 12609 12559 9169 13265 11061 12162 11052 \N 1589 12879 12055 12782 12380 12170 10400 6507 4994 6563 9245 10989 11094 11435 11747 9635 11180 10592 10963 \N 12636 12202 11449 6.06933 \N \N \N (846.46967, 1139.9497)(847.47394, 614.1117) C22 H47 N Esi+ 2.0629969 18863 4887 5713 \N \N \N \N \N \N 20424 19473 18371 12215 15277 9536 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7475 \N \N \N 2.06300 \N \N \N (326.37622, 1458.588)(327.37595, 360.171)(364.32724, 149.66) Esi+ 5.959976 16760 6693 15466 16764 14788 15167 16781 12399 16023 15024 15275 13393 11397 16144 6152 \N \N \N 14244 10023 \N \N 3840 \N \N \N 16858 20364 16696 12945 14979 11648 9836 11214 11336 \N \N \N 17527 \N \N 6528 5.95998 \N \N \N (494.56403, 1081.5083)(495.56683, 395.61038) C44 H64 N O S \N \N \N 15774 15290 14529 \N \N 7761 \N \N \N \N 21739 8320 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.06099 \N \N \N (655.48065, 1145.2267)(656.48114, 583.9667)(657.483, 228.22502)(677.4646, 51.03) C42 H63 N12 O3 P2 16250 15046 14889 \N \N \N 15516 16501 14323 12497 14099 12609 12821 9169 13265 12399 12913 12006 \N \N 14063 13506 13654 13568 13186 11091 6522 \N \N 10170 11570 11739 12354 12695 10360 11734 11393 11552 \N 13116 13629 12911 6.07095 \N \N \N (846.469, 1195.256)(847.4735, 635.4942)(863.4892, 231.8619) all-trans-4-oxoretinoic acid 13508 \N \N \N \N \N \N \N \N \N \N \N \N 13533 14709 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.32202 HMDB06285 \N LMPR01090026 (315.19617, 2146.7434)(316.20175, 649.78326)(317.20273, 1009.98)(332.32925, 1425.5933) 5Z-Undecenyl acetate \N \N \N 15260 \N 16882 \N \N 9645 \N \N \N \N \N \N \N \N \N 14680 19718 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 23913 799 \N \N 3.30599 \N \N LMFA07010215 (425.34418, 445.895)(463.33127, 450.42)(213.18187, 2897.6748)(214.18422, 538.9533)(195.17345, 1663.8229)(196.1737, 303.1775) PI(O-18:0/13:0) 20887 9826 20023 \N \N \N \N \N \N 9111 10850 10228 18338 15612 10507 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7.54290 \N \N LMGP06020020 (783.53174, 1594.5299)(784.5452, 842.6389)(785.55725, 311.76498) C27 H59 N14 O3 15292 10297 15299 15595 15305 15583 15944 17439 16611 13091 6728 13301 14327 13387 11274 5313 5233 7272 7598 11878 \N \N 1924 \N 6286 5789 8660 12691 7858 9868 15033 9420 6400 6888 8062 6287 3521 3161 23619 8351 8829 8962 2.02900 \N \N \N (628.49817, 1151.226)(629.49744, 432.908)(630.49664, 69.78806) Anandamide 13883 \N \N 16327 15072 17094 11205 12382 16711 13608 14499 \N 14320 13314 9388 \N 6034 \N \N 10365 4732 \N \N 5573 4060 4495 7710 6710 6318 \N 4093 \N \N 3542 \N \N 2995 \N 12312 \N \N \N 3.58701 HMDB04080 C11695 \N (348.28696, 1115.8707)(349.28656, 432.49326)(350.2878, 137.16519)(370.27045, 244.7847) Artemoin B 20270 8647 16626 \N \N \N \N 9220 10385 \N 13816 \N 18924 \N \N \N 7078 \N 6588 \N \N \N \N 7238 \N 10426 9294 8801 7767 19634 \N 8842 9174 11745 7968 8784 8443 \N 11628 \N 8686 \N 6.75552 HMDB33605 \N \N (551.5023, 977.8464)(552.5135, 417.0765)(553.5209, 31.291998) C21 H47 N4 Esi+ 6.5649633 18990 6663 19106 5250 5165 6632 14274 14261 13676 20434 20064 20322 18660 19040 7397 6637 2553 3429 18876 22136 4175 3903 3434 2887 \N 6215 8799 12150 8035 4791 4533 3724 4660 4941 4245 \N 4505 2180 17586 4128 3905 9061 6.56496 \N \N \N (356.3871, 1475.4769)(357.3897, 356.46527) C57 H29 N2 O18 P2 S3 18433 6082 17974 9579 8885 8468 17203 17464 17895 14832 15668 15035 17005 16132 9300 1352 1872 1725 \N \N \N 1160 \N \N 1383 \N 1467 1716 1682 1069 1267 1088 1523 1672 1568 740 \N \N \N \N 1514 1843 6.05098 \N \N \N (1188.0127, 870.47125)(1189.0153, 617.4531)(1190.0204, 378.54898)(1191.0203, 169.45665)(1209.999, 157.23073) Androstenedione Esi+ 0.97400075 \N 9141 \N \N \N \N 13870 17291 12514 19366 13180 7948 15260 17835 \N 32990 \N \N 30107 42883 14267 20058 \N \N 11415 13297 23625 32885 \N 17787 16448 \N \N 27858 15337 \N 16230 \N 50446 \N \N 23921 0.97400 HMDB00053 C00280 \N (573.3291, 476.36832)(287.1967, 2746.1304)(288.20123, 823.7252)(304.22705, 338.62558)(309.1842, 1929.1608)(310.1891, 617.78217)(311.18884, 1542.7806) C23 H54 Cl N9 O 11004 \N 11982 10978 17385 12040 23201 14712 17695 14392 12562 \N \N 8906 \N 4423 2321 \N 12460 6456 \N \N 8571 5426 9615 8512 3682 12579 5334 \N 9972 3288 \N \N 6910 4731 2907 2125 \N \N 4197 \N 2.46801 \N \N \N (508.4185, 1048.1091)(509.41888, 478.77072)(510.4288, 541.46655)(511.42917, 145.69293) C32 H63 N8 P2 15367 7748 14997 4231 4794 4290 27743 30076 28063 14585 15437 14660 10402 10420 8665 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1720 \N \N \N 5.76697 \N \N \N (622.4712, 1195.742)(623.47504, 485.63318)(644.47455, 301.68356) C45 H93 N10 O2 13943 \N 14088 \N \N \N \N \N \N 14499 13908 14077 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 8.10698 \N \N \N (806.758, 544.804)(807.757, 370.756) Demethylalangiside \N \N \N 25375 22589 27646 \N \N 2959 2966 \N 2914 \N 14299 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.00899 \N C11813 \N (1474.5306, 393.5)(1475.0353, 668.05)(1475.5344, 551.43146)(1476.0354, 446.4)(1476.5372, 240.75166)(1477.0492, 347.55002) C18 H27 N6 P \N 8035 \N \N \N \N \N \N \N \N \N \N 17844 16474 \N 21999 \N \N 21884 \N \N \N \N \N 45991 \N 45694 41735 25749 35223 39955 \N 27612 56652 \N 36177 19017 35238 \N \N 30668 38266 1.03700 \N \N \N (717.4124, 360.02875)(718.41583, 146.604)(719.41534, 429.16357)(720.42395, 174.6943)(721.41943, 326.23502)(359.2118, 946.315)(360.2121, 212.28705)(341.20087, 790.1645)(381.21063, 860.9151) Esi+ 2.2629948 \N 6796 17473 7572 5318 7036 \N 13053 12501 23158 23170 24492 20379 \N 8647 1835 \N \N 12999 \N \N \N 1919 \N \N \N 6069 7590 \N 2523 2958 3486 \N \N \N \N \N \N 8870 2532 1896 \N 2.26299 \N \N \N (352.3924, 909.8322)(353.39255, 168.7287)(354.40076, 325.44525) C29 H45 N 12782 \N \N \N \N \N \N \N 14613 \N \N \N \N 15004 \N 5940 5027 \N \N \N 5726 \N \N 2706 \N 2049 8375 10718 \N 10107 11558 10259 \N 5992 \N 4590 4507 4489 21999 3332 2275 2703 1.73901 \N \N \N (408.36255, 1555.5872)(409.36237, 493.72293) C24 H38 N15 O \N \N \N \N \N \N \N \N \N 14128 14844 14320 13242 \N \N \N \N \N 13543 15619 \N \N \N \N \N \N \N \N \N 4477 \N \N \N \N \N \N \N \N \N \N \N \N 4.43001 \N \N \N (553.34186, 2112.1887)(554.359, 710.81573) Stearaldehyde Esi+ 3.321012 14320 \N \N \N 12424 \N \N \N \N \N \N \N \N 15673 \N \N \N \N \N \N 951 \N \N \N \N \N \N \N \N 9699 6052 \N \N \N \N \N \N \N \N \N \N 4359 3.32101 HMDB02384 C01838 \N (269.28094, 787.6601)(270.283, 247.30998)(251.26582, 141.42667)(286.30466, 557.5557) C23 H51 N4 Esi+ 7.172944 11743 35501 16314 4887 3989 3056 8945 11412 10358 13697 12078 9799 12376 13125 45255 10754 10329 12102 50395 58282 16069 \N 16907 11575 10680 10189 4240 36234 31143 19689 23351 19526 19706 19588 19862 7111 8148 8046 56677 19591 17637 17346 7.17294 \N \N \N (384.4185, 2062.9421)(385.42087, 573.537) C13 H31 N7 \N \N \N 20199 14224 16270 \N \N \N 6102 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.26998 \N \N \N (286.27292, 2055.7024)(287.26633, 644.74) Methyl (9Z)-8'-oxo-6,8'-diapo-6-carotenoate \N \N \N \N \N \N 16875 \N 15800 \N \N \N 13097 11051 \N 10064 10953 11249 19537 26707 9222 \N 8255 9967 7798 5144 14008 19327 13350 12357 13005 8966 7515 8140 11445 6269 8794 4331 34721 9505 7109 6081 1.54401 HMDB31979 \N \N (353.21237, 2741.7007)(354.22296, 767.84863)(335.19916, 1293.7876) (S)-Verimol F 16453 \N 17298 \N \N \N 7644 \N \N \N \N 15544 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 0.38900 HMDB36558 \N \N (273.1504, 3820.695)(274.1533, 491.16003)(275.1434, 374.94998)(255.1407, 182.9) C36 H76 N4 S2 10996 6523 12302 16991 14668 16277 21650 18707 19769 14509 15988 14545 11311 12664 7188 2118 1591 1835 \N \N \N \N 1011 1643 1735 \N \N \N 1537 \N \N \N 1746 1114 \N \N 1292 \N 2433 1693 \N 1697 6.32398 \N \N \N (315.2823, 305.09)(629.5571, 820.43604)(630.561, 377.69968)(631.56464, 222.06401) C19 H41 N4 12549 \N \N \N \N \N \N \N 13948 15727 16302 12857 \N \N \N \N \N \N 23373 30102 3883 5024 5472 \N \N 2835 10149 15020 11344 6976 \N \N 6315 \N 7035 \N 1414 \N 13974 \N \N \N 3.29802 \N \N \N (326.34247, 1644.0862)(327.33664, 567.58936) C45 H70 N3 \N \N \N \N \N \N \N \N \N \N 4934 3938 23364 24088 15152 2545 2398 \N 6871 7797 2440 1853 2498 3578 2369 2808 6732 7428 6688 \N \N \N \N \N \N \N \N \N \N \N \N \N 7.41695 \N \N \N (653.56274, 892.1094)(654.56836, 449.70615)(655.57245, 151.80998) > limit Esi+ 6.175979 \N \N \N 18563 10049 \N \N \N \N \N \N \N \N \N \N 131772 131416 131060 \N \N 108384 113561 110373 121169 119849 115986 165687 \N 153559 118429 116766 128020 131898 134196 124944 119956 114644 128097 \N 132650 126812 117661 6.17598 \N \N \N (1519.1968, 1159.111)(1519.6769, 1011.04877)(1520.1925, 1370.8595)(1520.6793, 991.12616)(1521.1952, 948.81744)(1521.6813, 559.1004)(1522.1945, 470.18628)(1522.6788, 230.24498)(1523.0786, 293.94543)(1523.5872, 188.90773)(1549.0758, 621.3408)(1549.5806, 234.49399)(1550.0852, 653.22314)(1550.6053, 408.30917)(1551.0897, 621.4719) SM(d16:1/24:1(15Z)) 18410 7656 15312 4972 13110 12020 17680 16515 16641 14526 16206 14759 17565 17286 12301 \N 6789 6313 \N 5608 \N \N \N \N \N 6481 \N \N \N \N \N \N 6956 \N 5273 7353 \N \N \N \N \N \N 5.00599 HMDB11694 \N \N (431.792, 623.3863)(432.29236, 464.5382) C18 H36 N8 \N \N \N \N \N \N \N \N \N \N \N 14332 \N \N \N 7897 \N 10233 25249 31826 4944 5757 \N \N 5826 \N 13330 16147 12251 6603 \N 9226 \N 7617 \N \N \N \N 23867 \N \N 5448 2.86503 \N \N \N (365.31265, 1092.9738)(366.3133, 283.02063)(347.30084, 1356.0626)(348.3012, 351.8581) C40 H81 N O 9907 \N \N 24421 25062 25607 \N \N 10947 9705 12343 9417 \N 10876 5214 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 8.30496 \N \N \N (592.64197, 971.988)(593.6428, 445.629)(594.636, 175.81)(614.6121, 335.202)(615.6104, 167.16374) C42 H83 O P2 9669 2115 9609 8350 8499 7718 4875 4068 4472 \N 5380 6400 55337 46951 27940 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.53198 \N \N \N (666.6, 907.28937)(667.60114, 437.26218)(668.602, 109.23417) C29 H55 O2 14828 17147 18642 14547 15387 21270 13229 12363 12999 10281 20198 9431 19533 12532 3650 \N 9870 2390 7921 \N \N \N 31319 \N 1402 \N 47573 1408 \N 1637 \N \N \N 4491 4999 \N 8399 \N 13239 2474 \N \N 3.30501 \N \N \N (436.43042, 2425.5427)(437.431, 969.401)(438.424, 226.3091) C26 H30 N21 \N 1277 3153 20494 21231 20128 19545 19450 20055 4298 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2.14497 \N \N \N (637.306, 632.0033)(638.3098, 227.8375)(654.33215, 855.2855)(655.3399, 318.4725)(659.28644, 340.92874) PC(P-16:0/18:0) 17715 6590 17604 \N \N \N 14239 12197 12738 16677 14775 17097 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.43596 HMDB11208 \N \N (746.59595, 1439.1588)(747.5992, 687.9822)(768.5841, 1050.2622)(769.5862, 524.6467) C25 H49 Cl O2 \N \N 5505 16985 \N \N 17321 \N 17808 \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6656 6547 5546 5351 \N \N \N \N 5992 \N \N \N \N \N \N \N \N 3384 \N 2.94600 \N \N \N (417.36325, 255.28998)(439.33237, 1014.21094)(440.3336, 283.056)(441.33853, 349.37375) C47 H53 N6 7605 \N 7346 10076 9641 \N 23517 25569 23262 12589 15390 15779 \N 8310 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.05801 \N \N \N (351.72302, 1149.6019)(352.23135, 602.79724)(703.45056, 301.9111) Lipid IVA 13910 4432 13806 \N 4662 \N 14300 13371 15913 18842 18734 18393 17828 23144 10997 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.18197 \N \N LMSL01040001 (1405.8376, 1103.0753)(1406.8435, 1102.6185)(1407.8431, 955.7192)(1408.8438, 502.4144)(1428.2474, 436.63663)(1429.2578, 421.51416)(1430.2687, 307.38916)(1430.8579, 171.27199) Dibekacin Esi+ 1.1478454 \N \N \N \N \N \N 20485 11869 \N 16169 12436 11537 \N \N \N \N \N \N \N 33834 2837 \N \N \N \N \N \N 24107 \N \N 14053 16555 \N 7531 6292 \N \N \N \N \N \N 6466 1.14785 \N \N \N (452.3655, 560.75726)(453.2754, 656.9025)(434.26367, 481.77917)(469.4491, 908.27466)(470.3031, 363.985)(471.30057, 644.5586)(474.25092, 1044.3978)(475.26328, 481.82498) LysoPE(16:0/0:0) \N \N \N 16646 15855 14659 \N \N \N \N \N \N \N 11009 \N 8855 \N 8867 37570 52541 8101 5332 5460 9697 7674 9113 12373 16019 14931 10853 10158 7597 9334 10964 11649 7096 \N 9374 24343 7468 8224 7010 1.63101 HMDB11503 \N \N (454.29242, 1363.8031)(455.29388, 550.76654)(456.29672, 129.83142)(476.27823, 494.23547)(477.28766, 261.334) C55 H109 Cl P4 \N 8896 14688 18218 16063 19233 13094 15034 13151 \N \N 13105 14695 15976 12357 8257 8670 6944 7833 9075 6820 \N \N \N 8243 7276 8632 6049 8329 13125 14516 14461 9492 10025 8618 9997 8666 \N 5622 9894 10504 8367 6.19163 \N \N \N (929.7241, 552.2603)(930.606, 400.2187)(931.59985, 288.95837)(932.63544, 336.466)(951.7652, 317.38885)(952.771, 250.236)(953.60345, 206.2583) C18 H30 N2 S \N \N \N \N \N \N 5374 21729 856 \N 23857 \N \N 21235 \N 11224 1834 529 2553 24768 \N \N 3296 5948 1587 4812 14221 5293 \N 8332 26128 7384 8921 3743 8020 3474 9782 \N 3357 1686 \N \N 1.30024 \N \N \N (307.2208, 2849.1497)(308.22284, 634.3626)(345.1728, 837.96716)(324.2464, 418.94)(329.19818, 867.213)(330.21204, 149.10667)(331.20923, 1144.3267) C5 H6 N O18 P2 27288 3562 26133 1284 1495 1808 25790 24767 23611 \N \N \N 20980 \N 4389 13524 14412 17552 85926 100814 7907 7578 7242 7017 7342 7299 28228 42535 31282 21011 23031 6919 12781 12831 16185 10950 11560 11119 66458 9457 11066 11236 0.34200 \N \N \N (430.9131, 7786.35)(431.91766, 510.78577)(432.91742, 337.7113) CL(18:0/16:1(9Z)/18:0/18:2(9Z,12Z)) 8241 \N 7807 37351 39234 38914 5543 5611 5398 \N 9156 7663 3780 7065 \N 2481 \N \N 8262 2712 \N \N 57403 73480 \N \N 3281 5165 3463 \N 71040 67358 83564 82376 \N \N \N \N 5488 \N \N \N 5.09801 HMDB57052 \N \N (1446.0469, 633.3863)(1447.0533, 601.5059)(1448.0548, 238.50636)(1449.0701, 125.088745)(1463.062, 605.73883)(1468.0435, 583.4821)(1469.0453, 603.09125)(1470.0446, 349.72702)(1471.0433, 371.59668) C43 H83 N7 O P2 S3 \N \N 3228 30565 35170 35288 3356 \N \N \N 8077 8472 10100 7212 5026 27373 31835 26576 \N 10797 31594 31357 30725 28396 30791 28109 \N \N \N 27167 29199 29125 29255 29828 25802 34559 35411 38467 \N \N 28398 29368 5.44001 \N \N \N (872.53784, 1063.5586)(873.53156, 647.608)(874.5265, 335.5029) P,P-Dioctyldiphenylamine Esi+ 4.85101 \N \N \N 18852 18773 17859 \N 10670 \N \N \N 12071 12347 12087 \N 9090 \N 8779 \N 10761 13476 12436 9329 \N 11911 9926 10386 \N 9578 11749 12281 13776 12865 13661 \N \N 11151 14950 \N 17498 14520 12381 4.85101 HMDB61926 \N \N (787.67316, 1134.7133)(788.6768, 636.05664)(789.67896, 184.16333)(394.34573, 1347.8953)(395.34918, 395.1363) C40 H84 N10 P 21195 5888 26263 \N \N \N 1319 \N 3364 19734 18852 20971 \N \N \N \N \N \N \N 1403 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7.29096 \N \N \N (736.67126, 572.99445)(737.6696, 341.66556) C28 H47 N4 O P \N 13839 \N \N 17060 \N \N \N 15782 14039 \N 12446 18286 \N 11528 2304 5978 2560 \N \N 5049 4954 4772 11046 4850 4529 5752 11890 12222 4144 11321 3114 \N 3069 2916 4913 \N 2407 44903 11615 5619 4045 1.88600 \N \N \N (487.3568, 1453.8479)(488.3576, 489.62766) N-Undecanoylglycine Esi+ 2.692012 7222 \N 6650 24669 24893 \N \N \N \N 16611 17038 15766 15633 10739 8225 \N \N 16433 \N \N \N \N \N \N \N \N 799 \N \N \N \N \N \N \N 781 2259 2503 \N 34815 \N \N \N 2.69201 HMDB13286 \N \N (244.19235, 1098.9354)(245.18973, 214.49)(226.1799, 1655.1039)(227.17471, 376.827)(266.173, 408.05835) LysoPC(15:0) Esi+ 1.4330057 \N \N \N 21267 19909 21909 \N 5719 \N \N \N \N 5004 \N \N 9963 \N \N 118484 157522 6238 5516 \N \N \N \N 14515 22075 14897 \N \N 5609 \N \N 7592 7986 \N 5476 \N \N 8119 7576 1.43301 HMDB10381 C04230 \N (482.3257, 2410.1357)(483.32166, 672.39014)(484.32178, 172.64125)(504.3077, 853.19116)(505.3092, 722.945)(506.31662, 297.89334) > limit Esi+ 4.999027 \N \N 30963 7070 6871 6814 \N \N \N \N \N 21777 \N 15077 \N \N \N \N 40488 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4.99903 \N \N \N (1502.0372, 989.47003)(1502.5325, 213.81999)(1503.0393, 880.7529)(1503.5378, 152.55998)(1504.037, 481.32715)(1504.5273, 91.582)(1505.031, 238.054)(1523.5743, 62.52)(1524.0717, 333.96)(1524.5737, 58.62)(1525.0577, 270.99) C17 H33 Cl N4 Esi+ 1.9319975 \N \N \N \N \N \N \N 14772 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.93200 \N \N \N (329.2458, 1269.32)(330.2526, 257.5)(331.2456, 376.57)(346.2809, 194.92) C8 Cl S5 \N \N \N \N \N 26215 \N \N \N 5458 \N \N \N 12695 \N \N \N \N \N 55926 7429 \N \N \N \N 7879 \N \N \N \N 8081 \N 6886 8645 \N \N \N \N 74054 11492 \N \N 1.02900 \N \N \N (582.7518, 5296.0264)(583.7485, 1259.9556)(291.86633, 3386.7898)(313.81836, 159.46399) Esi+ 3.2990086 16920 7105 15952 16687 17052 16589 16713 15134 15890 14000 14501 14358 16419 15278 9294 7607 8563 7810 12182 12309 6655 6618 6114 7825 7879 7367 9950 10697 9977 4626 5808 5643 7667 7817 \N 5594 \N 7315 14903 8828 7639 7136 3.29901 \N \N \N (760.6573, 893.16614)(761.162, 896.67676)(761.65936, 532.3086)(762.16766, 153.49374) C37 H54 N2 O S 12207 12072 15151 16732 19715 16005 18444 19695 8966 13457 13347 11625 14518 18352 11962 6024 8105 6969 \N 25025 \N \N \N \N 9444 10566 13301 \N 10864 14955 10566 8807 6558 8372 7149 3225 8795 7466 46247 \N 6301 6545 1.80655 \N \N \N (575.4033, 1613.0006)(576.40424, 794.0998)(577.40564, 261.9042)(557.32495, 96.60307) TG(12:0/12:0/17:2(9Z,12Z))[iso3] 15544 12688 15034 \N 9041 \N 24713 24161 17383 13882 17843 13975 14508 4787 9501 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 923 \N \N \N \N \N 6.33397 \N \N LMGL03012636 (705.61, 1116.8772)(706.6005, 525.3543)(707.614, 173.68584) 9-amino-nonanoic acid 23331 10257 23930 4957 \N \N 17361 16141 \N 11485 8167 10245 19724 17237 15401 13260 18328 18549 26856 37319 10964 \N 10823 12225 15757 12416 23181 22552 17397 15174 21727 11234 16308 13383 15332 9869 13479 15743 52664 13490 14601 \N 0.66800 \N \N LMFA01100010 (174.14728, 1413.069)(175.14418, 149.8176)(156.13503, 353.52646)(196.12964, 1256.1294) C26 H55 N4 Esi+ 8.039938 24672 7225 24847 12310 9559 12155 14710 16731 1758 20793 21937 21030 24195 3467 7677 \N \N \N 7395 \N \N \N \N \N \N \N 4189 \N 4928 \N \N \N \N \N \N \N \N \N 8556 2198 2419 \N 8.03994 \N \N \N (424.44965, 1190.4062)(425.4507, 384.33908) PG(15:1(9Z)/14:0) 15072 5367 15324 12591 12272 11546 17369 18104 17164 14989 17049 15661 17513 18207 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.39797 \N \N LMGP04010163 (679.45245, 673.745)(680.4618, 376.19644)(701.43085, 982.9564) 3Z,7Z-octadecadienoic acid Esi+ 2.452018 13192 \N \N \N \N \N \N 7002 \N \N 18339 \N 20837 24008 5994 \N 11509 16407 \N 70345 18757 19366 20776 \N 17508 21525 29686 32244 25347 22011 23899 17253 22433 20181 23455 15644 11438 16096 97330 \N 18493 19532 2.45202 \N \N LMFA01030313 (281.2125, 505.14716)(263.22745, 333.5458)(298.27414, 1744.9573)(299.27548, 490.0524)(303.22757, 3571.983) C52 H88 N O3 P 4884 1054 4495 29051 29680 29781 27078 28255 26702 10882 10667 10879 4507 3886 1806 5746 6045 7152 2098 2671 1463 1378 1793 6066 5674 5467 1018 1559 \N \N \N \N \N 2433 \N 4389 \N 4453 4170 1825 2028 1995 2.46901 \N \N \N (806.6524, 996.1456)(807.66724, 663.44415) C7 H2 N O17 P3 S5 \N 10257 \N \N 16025 16438 \N \N 17113 \N \N \N \N \N \N \N \N \N \N 15320 \N \N \N \N 10885 \N 13206 \N \N \N \N \N \N \N \N \N \N \N 15940 10262 \N \N 1.03400 \N \N \N (313.3642, 2892.1865)(313.8665, 59.858887)(314.36716, 501.69226) Tetrahydroaldosterone-3-glucuronide 12306 4819 12865 17438 17663 17336 15355 15558 17670 15010 14369 14800 17948 20335 10956 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3.84599 HMDB10357 \N \N (541.2628, 1453.788)(542.2652, 680.5973)(543.2647, 351.60468) C3 H12 N6 O \N 23006 18468 \N 4220 8901 24967 14592 11550 8538 15072 19771 \N 20379 10157 22808 24112 22221 54718 86363 17869 18175 27450 24903 18450 21874 48112 71121 58746 63508 64541 28642 22129 28643 31382 23304 27546 19546 109423 24096 35530 22592 0.53200 \N \N \N (149.11472, 1367.2878)(150.11595, 80.33744)(131.10489, 360.23184)(171.0996, 2584.9202)(172.10258, 102.24208) C51 H49 N10 O29 P4 S4 \N 9079 \N \N \N 8129 \N \N \N \N \N \N 27254 \N 15495 16683 18319 18491 \N \N 16476 16797 15458 13696 \N 17002 \N 13146 19420 11136 15405 14805 \N 17009 \N 15916 \N 15896 \N 16477 16701 16866 5.34202 \N \N \N (759.50995, 668.5122)(760.0089, 520.4074)(760.5034, 598.34)(1518.0573, 429.25845) C45 H93 N Esi+ 8.936912 22740 8577 22368 \N \N \N 11022 11827 10377 18396 18305 16821 16341 16029 7328 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 8.93691 \N \N \N (648.7321, 923.1242)(649.7353, 466.22168) C26 H37 Cl N3 16812 \N 15068 27223 27341 27121 8604 9366 7603 11378 14123 13008 13986 12207 6451 \N 4411 2247 10772 11523 4265 \N 4086 9627 10930 9661 \N 9691 6899 27893 28940 10289 5569 5014 5825 5812 6600 6039 9778 5382 5094 5115 2.27401 \N \N \N (214.14192, 1537.5272)(214.63988, 629.13104)(215.13821, 433.23267)(427.27774, 193.7525) C38 H77 N 16445 3998 14473 \N \N \N \N 3104 \N 22765 21674 23464 18688 16520 9143 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.50895 \N \N \N (548.608, 910.784)(549.61145, 401.92902) C47 H102 N8 O4 P2 \N \N \N 8537 15567 13938 22120 \N \N \N \N \N \N \N \N \N \N 664 \N \N \N \N \N \N \N \N 1057 \N \N \N \N \N \N 1634 907 \N \N \N 2856 \N \N \N 9.15395 \N \N \N (905.75525, 513.3233)(906.7647, 352.94226)(887.7507, 441.59668)(888.76447, 349.53665) C35 H71 Cl N O4 24620 9762 22694 \N 17146 15108 11557 11584 12424 14532 11665 12665 19454 18651 9297 5908 6832 \N 8844 3952 6967 \N 5259 11956 12295 11853 9365 9814 8332 30802 34439 11447 8678 10769 8720 8171 8025 8538 11815 8634 8058 7740 6.96895 \N \N \N (605.5107, 787.9616)(606.51514, 307.29053)(607.52246, 329.51947)(608.53, 102.08759) C17 H33 Cl N4 \N \N 14388 19463 7059 25724 17174 15636 12599 \N 16009 16697 5091 16187 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.92628 \N \N \N (329.2456, 1187.3391)(330.2447, 287.5373)(331.2422, 302.71)(346.2831, 292.94626)(347.2825, 112.98) Neu5Aca2-3Galb1-3GlcN(Neu5Aca2-6)(Fuca1-4)Acb1-3Galb1-4Glc \N \N 8728 17968 \N \N \N 29254 \N 17420 13854 14979 \N \N 3479 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.05402 HMDB06677 \N \N (1392.504, 913.03143)(1393.4998, 675.02997)(1394.4766, 314.76398)(1414.508, 2252.8674)(1415.4934, 1119.975)(1416.4822, 450.655) N-oleoyl ethanolamine 11423 \N \N \N \N \N \N 23678 14372 15636 14848 14798 \N 11017 \N \N 4291 3827 16206 22469 3985 6695 3500 \N \N 2711 10462 11827 7397 5217 4832 \N 5641 \N \N \N \N \N 12399 \N \N \N 3.29257 HMDB02088 \N LMFA08040015 (326.343, 1573.1996)(327.33716, 518.81146)(343.32214, 534.1424)(344.3198, 158.13)(348.28308, 423.21057)(349.2943, 127.95999) C59 H70 N23 O P3 13695 4626 13478 18671 19855 19645 15461 15347 16730 15300 15742 15431 16879 17193 8932 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.28298 \N \N \N (1210.5422, 929.8773)(1211.5447, 761.64197)(1212.548, 388.70135)(1211.8086, 404.355)(1212.8118, 200.735) C36 H51 O3 \N 9748 \N 15889 16787 18234 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3.30893 \N \N \N (532.3901, 740.08997)(533.39594, 412.29248)(516.3964, 254.58)(554.4031, 1056.155)(555.41516, 632.075)(556.41907, 359.475) C56 H76 O2 P S 9203 2747 7281 14507 29808 30848 \N 5236 \N 14183 19634 16637 19024 16225 12217 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.83697 \N \N \N (844.539, 950.2423)(845.54126, 667.62695)(846.54517, 294.60666)(882.51044, 343.819) C40 H77 Cl3 N11 O P \N \N \N \N \N \N \N 3580 \N \N \N \N \N \N 26815 \N 6467 8664 \N \N \N 4347 \N 10897 7645 \N \N \N \N 5835 5605 8375 \N 2730 \N \N 5962 11030 3592 8761 \N 11821 6.11998 \N \N \N (864.6512, 415.81934)(865.526, 303.38132)(866.54315, 574.1014)(881.54535, 357.17233)(886.51404, 621.3606)(887.52466, 452.9925) C36 H76 Cl2 N8 O 20183 7900 18356 13839 13401 11776 20067 18056 16294 15307 16696 12262 17116 16394 11190 \N \N \N \N \N \N \N \N 1552 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.04997 \N \N \N (354.28268, 729.47125)(354.78687, 227.3644)(355.2812, 445.84668)(345.27826, 1074.2788)(345.77472, 623.46735)(346.27396, 438.25204) C7 H3 O3 P4 S \N \N \N \N \N 25864 14483 \N \N 5458 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 13051 \N \N 5746 \N \N 73993 \N \N 3074 1.03399 \N \N \N (582.7529, 6162.8086)(583.74646, 938.93854)(291.88263, 1897.7849) C51 H101 N11 O P3 17992 6099 17705 17562 17102 15891 17968 16728 18242 14292 14477 14753 16731 15680 8136 5201 5546 7372 12914 16945 4942 5050 5389 4626 6193 5727 6223 10989 7060 4828 4532 4756 5053 5261 5822 4672 3964 3968 18766 4886 6516 6438 3.29901 \N \N \N (977.7477, 1101.5853)(978.7514, 689.71045)(979.7507, 203.52) N-(16,16-dimethy-5Z,8Z,11Z,14Z-docosatetraenoyl)-ethanolamine \N \N \N \N \N \N 6608 \N \N 17844 21635 22898 15785 14968 7460 6219 6956 8347 \N \N \N \N 814 946 \N \N 3684 4377 3350 \N \N \N 607 \N \N \N 2354 \N \N \N \N \N 4.50703 \N \N LMFA08040018 (404.3485, 598.8642)(405.3462, 221.20833)(421.37622, 682.15826)(422.37485, 271.71466) C40 H84 N O3 P S 12912 3940 13029 10501 10351 9215 11749 11914 11957 29803 28962 29294 19037 18022 9115 3882 4426 5414 5902 7669 \N \N \N 3167 2922 3250 2986 5107 2988 15606 18747 4002 1702 2415 1995 2425 1910 2671 22642 2109 1868 2190 2.96901 \N \N \N (690.5993, 1323.0194)(691.6018, 615.6451)(692.6027, 189.25883) Megestrol acetate 15300 5768 13492 13741 19896 14243 22366 22227 28141 13830 18245 12210 \N 7949 7213 \N 19301 \N 4879 26685 8496 13972 12349 16191 17816 17725 \N 22107 9175 \N \N \N \N \N 14489 \N \N \N 36575 16805 4315 14280 2.47407 \N C08151 LMST02030118 (193.12035, 253.8136)(385.23416, 1340.4631)(386.24173, 242.9168)(387.24335, 296.19952)(407.21298, 881.2333)(408.2127, 242.48923) C34 H59 Cl N3 O P2 15132 5352 15378 15360 14923 14636 16611 17251 16576 15401 16853 15849 21219 18916 10781 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.36598 \N \N \N (623.3866, 1504.188)(624.39526, 723.19336)(625.3969, 675.3446) C15 H38 N5 S3 \N \N 12445 15812 \N \N 23912 23083 12737 \N \N 13293 \N \N 6182 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 16863 \N 2.46801 \N \N \N (193.1185, 200.76201)(385.23566, 1458.8274)(386.24448, 264.2775)(387.24356, 287.27286)(407.21307, 437.52875)(408.2119, 154.92166) 4-Oxononanal 16870 \N \N 13760 \N \N 7498 25990 21898 \N \N \N \N \N 6108 \N \N 3475 20570 11905 \N \N 11807 \N \N \N \N 21158 7388 8895 \N \N \N 3923 \N \N \N 12868 15680 \N 7653 \N 0.90500 HMDB34716 \N \N (157.11832, 1235.1454)(158.11691, 97.98411)(139.10793, 880.54095)(174.14796, 507.76218)(179.10423, 827.6965) 4'-Hydroxy-4-(4-hydroxystyryl)-7-methoxyflavan \N \N \N \N \N 14551 \N \N \N \N \N \N \N 16163 \N \N \N \N \N \N \N 6919 \N \N \N \N \N \N 2768 \N \N \N \N \N \N \N \N \N \N \N \N \N 1.36802 \N \N LMPK12020228 (188.08199, 1656.2275)(188.58038, 650.72)(189.082, 301.28003) C40 H44 N16 O20 P2 26819 2533 24375 8508 8752 8052 18731 19108 17761 18879 21042 19516 17206 16504 2778 \N \N \N \N 2298 \N \N \N \N \N \N \N 1302 \N \N \N \N \N \N \N \N \N \N 4905 \N \N \N 1.34000 \N \N \N (1131.2466, 2060.1846)(1132.2494, 1010.471)(1133.254, 358.30865) Erythromycin E \N 6578 10156 \N \N \N 24451 22694 22553 14251 14679 \N 7651 \N \N 8489 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.06394 \N C06634 LMPK04000011 (748.44586, 1242.421)(749.4544, 583.3522)(750.45905, 142.78831)(751.4852, 24.28)(770.42944, 383.79553)(771.436, 153.16444) C42 H66 N5 O8 \N \N \N 19234 14994 12023 \N \N \N \N \N \N \N \N \N 1464826 1498604 1628808 3653787 4485616 1339656 1381677 1413238 1324077 1379416 1361826 2405340 3039854 2435947 1503996 1623331 1584380 1618421 1627347 1686394 1279002 1211733 1287659 4474649 1534449 1538719 1585084 7.24494 \N \N \N (1537.9888, 233.95445)(1538.993, 204.36334)(1539.9989, 103.774284)(1559.972, 252.07642)(1560.9753, 255.255)(1561.9803, 235.71002)(1562.9818, 154.85501)(769.49896, 16784.01)(770.5024, 7842.364)(771.5044, 2338.454)(772.5068, 619.40594)(807.4546, 722.13995)(808.4601, 208.57666)(791.4806, 17185.316)(792.48425, 7507.041)(793.48663, 2316.7036)(794.4899, 606.88995) C59 H22 N21 O23 P S \N \N \N \N \N 15446 \N \N \N \N \N \N \N \N \N 33263 33371 48209 90083 102378 31494 31218 33370 35724 40579 42211 60945 90597 67391 48424 53871 49381 47878 48644 56867 50247 42954 45023 104347 38106 41439 45391 5.57000 \N \N \N (1456.0724, 1694.1858)(1457.0752, 1552.2517)(1458.0774, 839.5247)(1459.0775, 326.23105)(1478.0562, 1857.7826)(1479.0594, 1718.5763)(1480.0607, 961.00836)(1481.0576, 455.08148) C60 H60 P \N \N 462 43552 43471 41064 \N 2277 1570 2483 \N 3207 1049 \N \N \N \N \N \N 4521 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.05839 \N \N \N (812.4498, 1415.6609)(813.45374, 800.67096)(814.4584, 313.72574) C18 H39 N4 Esi+ 4.6979957 14318 3449 22290 4160 \N \N 21628 16797 21620 27233 11362 14040 16200 15866 12305 \N \N 3367 17864 6871 \N \N 3614 \N \N \N 14096 16779 4995 11980 12835 12134 9659 9456 5361 \N \N \N 17586 2605 \N \N 4.69800 \N \N \N (312.3253, 1199.2)(313.32382, 278.94324) C19 H19 N5 O7 P4 \N \N \N \N 22265 \N \N 15744 \N \N \N \N \N \N 8458 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.05701 \N \N \N (554.03046, 2258.8933)(555.03625, 553.1533)(576.0233, 1456.0166) C21 H42 N19 17330 9903 16325 17001 17388 17846 18095 \N 16023 13579 14633 15195 16862 16558 10345 11933 11326 12918 17949 24273 4458 \N 5017 10197 9475 10856 14284 18971 14008 15916 19473 17286 10159 12991 9126 7648 4863 9782 66444 20267 15478 15321 1.61700 \N \N \N (561.39465, 1783.9938)(562.39734, 603.16565)(583.3747, 121.60476) 5-Megastigmen-7-yne-3,9-diol 3-glucoside \N \N \N \N 10667 8586 20529 23187 18443 12827 14542 15832 \N \N \N 12598 12739 9753 17412 21028 6001 8969 5825 8448 8844 9000 11508 15688 13443 14810 15994 19695 7181 6822 8164 11546 9956 11479 18898 10158 11603 8256 1.11700 HMDB32842 \N \N (186.10748, 1498.2109)(186.60863, 473.17142)(187.10246, 157.16832) Esi+ 5.9809604 \N 8330 18176 \N \N \N 4425 20738 26046 23715 5914 5664 22370 20516 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.98096 \N \N \N (532.5792, 992.1859)(533.5813, 424.456)(534.5905, 746.24695)(535.59375, 288.274) C20 H31 Cl N O24 P S \N \N \N 58875 \N \N \N \N \N 4462 4554 \N 4784 5288 \N 85402 85643 89710 165223 190954 67303 69706 64934 85424 80687 77359 138733 142289 135897 78353 92321 91336 96028 99579 94798 83508 81584 90758 172974 90209 81554 73329 5.62600 \N \N \N (1535.0828, 165.077)(1552.0802, 222.50159)(768.04535, 4780.454)(769.0494, 1038.0873)(770.0621, 2295.2292)(771.0641, 502.8122) Esi+ 3.4199967 18109 5959 17330 \N \N \N \N \N \N 20645 15408 22414 14238 17026 9370 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 695 \N \N \N \N 3.42000 \N \N \N (382.43915, 1163.0819)(383.44138, 304.591) C60 H11 N5 O16 P2 18645 8842 18295 17212 19184 17489 16611 17505 16537 13952 14167 14300 16773 15704 9238 6692 7913 7086 8516 8901 5948 6566 6654 7489 7535 7209 8691 9276 8229 3998 4810 4363 6898 7404 5956 5446 4046 5664 12444 8084 7075 7135 3.19001 \N \N \N (560.49097, 817.6157)(560.9954, 567.8152)(561.4886, 282.15408)(1119.9749, 386.93286)(1120.9783, 266.595) C47 H79 N5 14992 5085 14555 15075 16608 16074 17695 18265 16958 16668 17181 16724 19429 19277 10216 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 8.74993 \N \N \N (714.6396, 1390.834)(715.6441, 779.34467)(716.64545, 242.47067)(736.6161, 438.85995)(737.6222, 222.16766) C34 H57 N10 O2 11428 5606 13510 14092 13415 14583 8031 8429 8180 28003 25539 28181 22029 24449 9556 14231 \N \N \N 8667 \N \N \N \N \N 3899 4697 \N 7280 \N \N 4313 \N \N \N \N \N \N 39078 \N \N \N 3.72500 \N \N \N (638.4749, 941.2945)(639.4754, 419.12732)(640.47894, 120.30318)(676.43335, 119.402504) DG(18:3(6Z,9Z,12Z)/18:1(11Z)/0:0) \N 2240 \N 40554 41843 42405 8545 9522 7947 9686 8996 10111 8000 8850 5108 107989 112335 117350 250918 251080 103784 104996 104029 108840 105288 100412 183966 205407 178240 151942 165064 158644 190047 185484 182481 128259 123125 142142 442769 177639 164202 167338 6.78096 HMDB07275 \N \N (617.5123, 13966.8)(618.51636, 5639.3755)(619.5167, 1394.4226)(620.52057, 361.92633)(639.4851, 150.60333) C59 H89 N28 O14 P4 \N \N \N 15628 15727 \N \N \N \N \N \N \N \N \N \N 7169 6851 9754 46147 60509 \N \N \N 5261 6281 5986 18790 31664 20588 7733 \N 8078 11190 10655 13176 8842 8708 8648 67972 6659 7351 7591 5.64800 \N \N \N (1538.6138, 1040.192)(1539.6155, 734.5312)(1540.6064, 277.21872) 2-Angeloyl-9-(3-methyl-2E-pentenoyl)-2b,9a-dihydroxy-4Z,10(14)-oplopadien-3-one 12309 \N \N \N \N \N 17906 \N 17963 18503 22095 16906 \N \N 4088 \N \N \N 21456 21360 \N \N 9200 10267 \N 7455 10315 11125 \N 18127 15365 10583 \N \N \N \N 7989 \N \N 15643 \N 9261 1.47100 HMDB34064 \N \N (215.1407, 272.46353)(429.2641, 1461.0266)(430.2713, 477.97403)(431.26236, 268.08795)(411.2572, 385.60727)(446.2899, 225.04056) N-(14-Methylhexadecanoyl)pyrrolidine \N \N \N \N \N \N \N 2400 2995 27141 28384 27392 17154 \N 4460 10518 10265 10783 \N \N \N \N \N 2626 2703 2357 3417 \N 4000 3899 4510 2176 1529 \N \N 3569 2954 4081 76807 2579 2071 \N 3.34601 HMDB34373 \N \N (324.3244, 1162.4908)(325.3216, 330.7612)(346.30493, 831.3036)(347.30295, 380.52142)(348.3045, 215.728) C34 H46 O2 Esi+ 1.8290052 18356 13839 14288 16344 17060 15516 18137 16430 15782 14039 16279 12446 18286 17369 11528 4457 5978 4530 4539 3146 5049 4954 4391 11046 4513 4526 5752 11890 5598 2841 11321 3938 4987 5108 2628 4567 4079 5296 44416 11615 5619 4312 1.82901 \N \N \N (487.35718, 1509.4421)(488.359, 550.61066) C30 H63 N4 18702 7120 17737 9030 10110 8319 19037 19456 19392 20935 21559 18884 17896 18410 9210 \N \N \N 9458 8091 \N \N \N \N \N \N 2858 \N 3308 2562 \N \N \N \N \N \N \N \N \N \N \N \N 6.76897 \N \N \N (480.51294, 925.4608)(481.51205, 344.07755)(502.48984, 261.05698) C32 H31 N3 O P2 \N \N 17422 9792 25771 23754 14388 17078 16798 \N 9998 \N \N 6580 \N 64077 51774 47052 \N \N 47724 7554 39184 56342 58920 21087 39619 42134 20437 68312 \N \N 16584 42043 22637 39998 38359 46478 90798 28168 47877 53295 1.11900 \N \N \N (536.20264, 864.4268)(537.2044, 321.0653)(537.9491, 646.7677)(538.33185, 325.80533)(539.3196, 279.72467)(517.3069, 1186.8829)(518.30963, 433.87347)(519.31494, 833.95496)(554.21576, 319.87625)(554.4443, 174.63893)(555.3393, 258.78177) Agrocybenine 23397 9333 \N \N \N \N \N \N \N \N \N \N 25467 13849 6715 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 0.38600 HMDB41445 \N \N (207.14848, 1847.4519)(208.14719, 140.804)(245.1102, 56.74)(224.1849, 99.9) C23 H44 N16 O 17522 9903 16325 17714 17665 18437 17725 17300 16428 14302 15066 14940 16742 16449 10345 12881 11064 12566 17341 22762 \N \N 5017 9471 8823 10098 14301 18568 13054 15317 18805 17317 9762 12393 8979 7352 5099 7615 66005 16177 14566 13374 1.61800 \N \N \N (561.3949, 1850.3293)(562.3976, 626.33655) C48 H78 N7 O P S \N \N \N 20795 20301 18267 \N \N \N \N \N \N 3919 \N \N 5939 5149 16006 21333 25808 10657 11609 11519 3891 9306 10218 19051 20053 19814 12412 11438 11364 11712 9372 11949 12567 12701 12267 22993 \N 9289 9687 5.33400 \N \N \N (832.58105, 1109.3457)(833.58246, 586.8321)(834.5729, 229.24411)(854.54724, 375.0177) LysoPC(16:1(9Z)) 11076 10528 11853 26144 24857 26250 13715 12763 13278 16645 17251 13837 14557 14243 10461 41587 41520 46701 329539 506631 28217 \N \N \N 20513 \N 48604 67538 56180 25653 29400 29620 26787 27830 38096 27670 22726 24596 104791 \N \N \N 1.36269 HMDB10383 C04230 \N (494.32227, 4466.2695)(495.32077, 1331.3427)(496.3245, 541.3172)(516.65735, 1336.2858)(518.16376, 932.62)(518.3171, 1465.4) C57 H27 N24 O13 P2 S4 \N \N \N \N \N \N \N \N \N \N \N \N 15836 \N \N \N \N \N 260005 285434 \N \N 57352 74451 \N \N 155064 198284 161180 \N 71040 67160 83610 \N 84079 \N \N \N 286562 \N \N \N 5.29299 \N \N \N (1446.0482, 3588.7483)(1447.054, 3180.7837)(1448.0564, 3773.5957)(1449.064, 2139.4102)(1463.0673, 1382.5901)(1468.0437, 2726.6274)(1469.0448, 2454.9653)(1470.0458, 1551.0709)(1471.0472, 864.0459) C60 H111 N23 O14 P 15661 4455 14716 \N \N 7072 16018 15323 16676 21371 22163 21282 21081 19526 10646 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.18497 \N \N \N (1409.8483, 1562.7823)(1410.8528, 1354.3494)(1411.8588, 678.1815)(1412.8746, 251.54) 2-Methylbutyl 3-methyl-2-butenoate 15862 \N 15992 17844 18582 17665 13376 15268 14376 \N 13665 \N \N \N \N \N \N 3683 15113 20615 2982 \N \N \N \N \N \N 11004 7890 \N \N \N \N \N \N \N \N \N 22776 2905 \N \N 3.30001 HMDB32393 \N \N (171.13725, 1706.9977)(172.1411, 230.93352)(153.12686, 1633.3687) C36 H76 N11 O2 P4 \N \N \N \N \N 10805 \N \N \N \N \N \N \N 19811 16934 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.35201 \N \N \N (819.5201, 1899.4834)(820.5305, 937.64667)(841.5186, 302.79) C32 H67 O2 P3 11555 4969 11331 \N 26027 25467 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.97088 \N \N \N (1175.8588, 1135.365)(577.43994, 1189.01)(578.4536, 407.67203) PGE1 alcohol 15581 7526 15694 \N \N \N 20345 21405 22469 15045 \N 18324 14487 \N 8048 10853 9684 11977 22055 28546 4958 \N \N 5100 6786 6307 10510 17310 10781 19414 21324 10087 \N \N 8497 4360 7056 \N 55319 7204 \N 9543 2.71436 \N \N LMFA03010053 (341.27017, 906.44653)(342.27264, 183.02847)(358.29794, 168.15498)(363.24982, 2122.6245)(364.25827, 557.6493) C27 H54 N20 17350 9526 14765 \N \N \N 20562 18379 18346 15260 17216 15687 16331 14719 12691 7417 8672 8648 3111 \N 7689 8696 10112 9381 9793 7947 6715 3212 6543 6662 9095 8164 8711 8656 7904 8975 7522 9762 \N 8955 9146 7468 6.06298 \N \N \N (659.4904, 876.0123)(660.4929, 364.72595)(676.5168, 226.93445)(677.51385, 174.33415) C41 H57 N6 O2 14395 \N 14146 16377 17233 17302 15621 \N 15202 \N \N 16074 18871 19405 10338 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.51000 \N \N \N (666.46265, 1116.3972)(667.46277, 675.5436) Esi+ 1.3540087 20797 \N \N 16807 15154 \N \N 15188 17409 \N 12292 15612 15402 14577 \N 11301 6396 12938 \N \N 4014 \N 3113 \N \N \N 17533 19681 13553 \N \N \N \N 9969 \N \N \N 10587 \N \N \N \N 1.35401 \N \N \N (579.7316, 3343.5298)(580.7369, 1633.4714) Palmitic amide Esi+ 3.0670218 \N \N \N \N \N \N \N \N \N \N \N 15922 \N \N \N 4054 5962 \N 31712 38993 9581 5595 6066 2066 3693 2560 17513 18699 13372 9604 7643 14924 12167 \N 8342 \N 2157 \N 25690 \N 9027 5370 3.06702 HMDB12273 \N \N (256.2622, 1737.1857)(257.25885, 397.60913) 3Z,7Z-octadecadienoic acid 12535 \N \N 8655 \N \N \N 7229 \N 27816 23409 \N \N \N \N \N 15113 22970 \N 81687 21904 24758 27875 27626 21339 26987 33547 38746 34341 27958 31032 24394 27748 26146 27049 20619 \N 21441 123165 \N 21751 \N 2.45201 \N \N LMFA01030313 (281.2134, 422.2)(263.22955, 401.6455)(319.1939, 1318.4966)(298.27417, 1605.4768)(299.2756, 436.17038)(303.22754, 3419.8015) C52 H72 O2 P3 13972 5586 14851 \N 3854 4035 20918 20893 20692 22991 23967 23392 21038 15127 11700 \N \N \N \N \N \N 1139 \N \N \N \N \N 1371 \N 4032 4248 3731 \N \N \N \N \N \N \N \N \N \N 4.27098 \N \N \N (822.4816, 1384.3721)(823.4886, 805.5878)(824.4912, 333.88614) C26 H55 N4 24068 6988 23725 11308 8973 9185 14801 16947 13357 21586 16827 20960 22408 18843 9076 1159 \N 1811 7570 5511 \N 2094 \N \N \N \N 4790 5733 5091 \N 2864 2413 2077 3002 2524 \N \N \N 10836 2785 2534 \N 8.04491 \N \N \N (424.45023, 1092.5936)(425.45154, 333.7658) C32 H57 O S \N \N \N \N \N \N \N \N \N 15239 15692 16578 \N 16304 \N \N \N \N 14122 17866 \N \N \N \N \N \N \N \N 6495 \N \N \N \N \N \N \N \N \N \N \N \N 820 3.32103 \N \N \N (490.42374, 1200.7638)(491.42117, 591.1962)(492.4196, 104.77143)(512.4015, 334.536) 6-(Pentylthio)purine 21708 9203 23292 14181 11527 14358 16304 17616 17226 18670 19148 17745 14957 16032 7658 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.34900 \N C14614 \N (223.10175, 2977.6587)(224.10707, 469.90332)(245.08762, 579.05994) Adrenoyl ethanolamide 21756 6693 21165 15436 15196 15691 8493 9511 12167 15064 25238 18981 24091 20023 10771 14925 15576 17825 10776 13281 \N \N \N 7975 \N 7325 \N 5330 \N 14263 14985 9837 7114 7652 7496 9100 8966 9414 62393 10907 10304 7609 2.27100 HMDB13626 C13829 \N (376.3193, 1503.1635)(377.31708, 451.37973)(378.31985, 106.3609) C40 H83 N Esi+ 7.6538863 39065 13914 \N 11420 9926 5895 \N \N \N \N \N \N \N \N \N \N \N \N \N \N 584 \N 732 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7.65389 \N \N \N (578.6552, 944.9843)(579.65656, 405.3986) Palmitic amide Esi+ 3.0670228 \N \N \N \N \N \N \N \N \N \N \N 16056 \N \N \N 4054 8585 9199 32272 38932 9581 6430 6735 3016 3693 3790 17513 18683 13355 9604 7627 14924 12308 13940 8833 \N 3513 \N 25581 \N 9027 5370 3.06702 HMDB12273 \N \N (256.2621, 1631.481)(257.25812, 382.66602) Esi+ 1.0339992 \N \N \N 15887 14934 \N \N 17373 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 8473 \N \N \N \N \N \N \N \N \N \N \N \N 1.03400 \N \N \N (604.7344, 3651.93)(605.7353, 1211.9125) PC(18:4(6Z,9Z,12Z,15Z)/20:3(5Z,8Z,11Z)) 11390 \N 11694 53857 \N \N 8291 8647 7148 18837 19035 12325 15045 15369 11496 19524 27660 20987 58607 51845 15169 9513 14507 16321 16625 13251 30065 39774 24202 17721 25835 27019 18100 17735 22526 27696 19107 17838 58951 13650 16198 21439 4.69401 HMDB08244 C00157 \N (804.55194, 1203.482)(805.55273, 644.8035)(806.5566, 427.34155)(826.5355, 482.99832)(827.536, 277.53537)(828.53827, 101.16889) Anandamide (20:l, n-9) Esi+ 2.2660062 \N 8424 21777 \N \N \N \N \N \N 31542 13615 \N \N \N 5139 6889 22717 29785 9086 \N \N \N \N 8342 2196 7551 8603 \N 1365 \N \N \N 9488 8031 7440 10213 8718 2982 28147 11267 11304 9904 2.26601 \N \N LMFA08040010 (354.33063, 296.11334)(355.33005, 184.20499)(376.3179, 1114.7737)(377.31384, 381.21085) C30 H55 N25 P S2 \N 2909 22450 21263 23549 19515 \N 10143 \N \N \N \N 12874 \N \N \N \N 3503 12207 20943 \N \N \N 2456 \N 2478 \N 9939 \N 9446 \N 7882 \N 2795 3547 4240 4725 4146 \N \N \N 2577 1.34100 \N \N \N (431.2198, 2057.427)(431.71912, 893.2086)(432.22955, 380.836)(432.72504, 121.21857) PE(P-19:1(12Z)/0:0) \N \N \N 20148 21512 20135 \N \N \N 2625 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.70195 \N \N LMGP02070003 (478.32996, 1007.7925)(479.3332, 265.80252) PC(14:0/18:3(6Z,9Z,12Z)) \N \N \N 15317 18684 23736 \N \N \N \N \N \N 6728 \N \N 126080 107289 140842 371190 481063 87479 99904 89881 94851 79386 92386 226357 293928 231512 75941 97193 95515 90581 97651 110780 86000 76603 101195 420714 94753 92734 90937 4.66101 HMDB07875 C00157 \N (728.52136, 4724.2124)(729.5246, 2075.4717)(750.5055, 1778.378)(751.5077, 872.1735)(752.51776, 1638.8104) trans-3-Octenedioic acid \N \N 8182 \N 24802 \N \N \N \N \N \N \N 15386 \N \N 18344 27512 21824 104568 149244 26617 26095 21537 25241 27427 26182 61819 78464 62036 31895 29197 34182 60094 56161 59463 16354 16181 12806 101718 37252 37648 37313 0.36600 HMDB13312 \N \N (173.07834, 5811.7085)(174.08406, 384.707)(175.08723, 112.253525)(155.07051, 375.11002)(195.05772, 781.6871)(196.05963, 67.19723)(197.0548, 414.63113) DG(16:1(9Z)/22:4(7Z,10Z,13Z,16Z)/0:0)[iso2] 9554 3913 \N 28970 27413 29238 15478 17500 15418 13838 13785 14072 14697 13962 8041 10963 11700 11643 24922 27814 \N 11312 10787 12912 12465 12332 15205 18105 15519 14053 14913 13932 15848 15852 15667 10918 9124 11143 40182 13831 13711 13168 6.87496 HMDB07147 \N LMGL02010149 (643.5281, 1282.99)(644.52893, 622.1769)(645.5328, 199.75099) Talinolol \N \N 11907 \N \N \N \N 5523 \N 20320 21787 17762 19855 19744 12221 \N \N \N \N \N \N \N \N \N \N \N \N 12845 7507 \N \N \N \N \N \N \N \N 7600 \N \N \N 6868 0.88900 HMDB42020 \N \N (364.25803, 1163.5183)(365.25577, 292.78915)(366.25497, 129.66335)(346.23672, 207.13713)(386.23434, 488.45837)(387.2362, 54.56) C22 H58 Cl N14 O25 P4 S \N \N \N 20821 20734 22036 988 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 16949 \N \N \N \N \N \N \N \N 65483 \N \N \N 1.32200 \N \N \N (555.6097, 6331.3657)(556.1147, 1030.7201)(556.6096, 2240.2986) Val Arg Phe 18185 7732 16166 25330 26800 23886 12324 14135 12482 13549 15637 14961 17216 15413 8881 \N \N \N 15154 \N \N \N \N \N \N \N \N 12606 \N 35624 \N \N \N 8288 \N \N \N \N 15348 \N \N \N 2.27900 \N \N \N (421.25302, 1952.2574)(422.25943, 479.135)(423.2589, 118.61058) C15 H29 Cl2 O3 \N \N 14994 \N \N \N \N 20355 \N 16067 18039 \N 13415 \N 14304 18145 \N 13899 \N 58021 \N 11333 \N \N 22143 21175 16820 26614 17787 \N 15117 14656 25311 \N 22935 14013 18388 \N 59390 23110 \N 15183 0.84700 \N \N \N (328.16183, 871.205)(345.181, 1627.3467)(346.18652, 288.72916)(347.18826, 934.3713)(350.13928, 2547.307) methyl 8-[3,5-epidioxy-2-(3-hydroperoxy-1-pentenyl)-cyclopentyl]-octanoate 17453 5198 16208 22674 24242 24039 19677 22614 19009 16631 12616 10446 12097 13031 7511 \N \N 5330 \N 20797 10873 7378 \N \N 13486 10053 \N 11984 \N 26278 29237 16405 \N \N \N \N \N \N 7249 \N \N 8727 2.93500 \N \N LMFA01040054 (199.13513, 1809.1077)(199.63666, 303.11594)(397.2482, 69.115) C15 H44 N16 O S2 22326 \N 18995 20240 \N 20930 18955 6941 15995 \N 21091 4593 12549 \N \N 22163 \N \N \N \N \N \N \N \N \N \N \N 16328 \N \N \N \N 31235 \N \N \N \N \N \N \N \N 22208 1.11950 \N \N \N (265.17368, 1691.675)(265.6738, 236.16301)(266.17276, 309.63196)(530.8357, 131.09624)(531.32355, 604.85254)(532.32605, 318.81247)(533.3119, 946.16003)(551.32336, 304.2857) C40 H29 N26 O26 P2 \N \N \N 23819 27498 21170 8073 10704 6492 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.38599 \N \N \N (1352.1293, 1805.5216)(1353.1307, 633.5283) C30 H63 N2 O \N 37782 \N 7127 \N \N \N \N 8218 10278 \N 12824 19720 18780 \N 9173 \N 9383 \N \N 11108 11414 11447 \N 8953 9394 3722 3347 \N 11017 14055 10803 \N 16572 \N \N \N \N \N \N \N \N 8.53384 \N \N \N (468.50668, 2027.8184)(469.50757, 699.58246) C27 H61 N17 O5 P 10887 10354 10237 12234 \N 11612 37252 35671 35463 10162 12046 10105 10919 11279 11785 \N \N \N 12995 1176996 \N \N \N \N \N \N 14292 19474 15545 \N \N \N 80314 \N \N \N \N \N 8833 \N \N \N 1.25400 \N \N \N (368.25647, 542.33307)(735.42474, 191.34334)(736.4291, 129.455)(737.4321, 174.54333)(752.51355, 20144.268)(753.51465, 5670.037)(754.5144, 1193.265)(757.4675, 677.2791)(758.46924, 284.21948) C41 H65 N2 O S2 15986 5588 15084 15975 17327 18423 16897 18353 17937 18974 18788 16644 19875 19862 10830 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.50797 \N \N \N (666.4626, 1108.014)(667.4623, 686.1481)(668.46136, 214.86797) 17a-Estradiol 17296 10971 23397 \N \N \N 13151 \N \N 16461 \N \N 17347 \N \N 15335 15294 17245 40260 54538 10085 12274 10494 11259 12855 10287 21368 30394 22003 19038 21725 18241 13378 18130 14833 9742 12716 12973 65916 14535 14648 14641 1.40600 HMDB00429 C02537 \N (273.18488, 3470.4514)(274.18982, 760.32294)(275.18414, 217.76498)(290.2164, 291.9784)(295.1704, 1149.735)(296.16992, 242.59299) Cer(d18:0/h17:0) 20901 7609 18200 14849 14881 15314 21003 18208 20261 16762 16143 16909 18142 19112 8844 2186 \N 2007 \N \N \N 1980 \N 3069 2275 \N \N 3400 2439 \N \N \N 2757 2805 \N 1915 \N \N 3593 \N \N 2614 5.55799 \N \N LMSP02020019 (570.54193, 745.02576)(571.5437, 311.56726)(592.5249, 662.0067)(593.5214, 285.69333) PG(O-16:0/12:0) 19585 10702 18684 17424 17987 17664 17324 17925 16202 15707 16050 15499 17530 17595 12006 4902 5525 5790 7565 10262 4327 3284 4839 3879 4807 5398 5616 7281 5895 4348 5181 4351 4355 4840 5140 3750 4222 3351 10657 5851 5455 5933 3.30222 \N \N LMGP04020001 (653.4724, 1021.4282)(654.47614, 460.81375) 1-(6-[3]-ladderane-hexanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycero-3-phospho-(1'-sn-glycerol) 19489 9307 22254 16176 13455 15254 17139 20474 16376 \N 19284 19476 14530 16328 11958 \N \N \N \N \N \N \N 3224 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.03700 \N \N LMGP04110003 (389.25797, 1089.8699)(389.76205, 309.62732)(390.2625, 551.1593)(380.25165, 951.47473)(380.75098, 341.33463) PA(18:4(6Z,9Z,12Z,15Z)/22:1(11Z)) 5246 \N \N \N \N \N 3551 6576 5147 33187 8505 33329 15719 45158 9111 150579 88997 120425 34351 \N 18886 80403 75839 64267 84430 64875 89194 164219 118132 79862 51208 55905 159560 102000 102114 11301 55845 92459 64790 86976 62484 76653 5.47101 \N \N LMGP10010450 (1502.048, 1199.8607)(1503.0502, 1184.7292)(1504.0558, 800.51227)(1505.059, 432.08)(1519.0571, 463.8377)(751.5323, 1168.5769)(752.53156, 665.4544)(753.5176, 368.88733)(768.5479, 2048.638)(769.5514, 819.2265)(773.5165, 380.73517) C11 H21 N2 O4 P \N \N 20169 \N \N \N \N \N \N \N \N \N \N 16961 12733 23464 28214 27436 \N \N \N \N 17098 26903 25341 24929 \N 29611 28987 \N 45458 32464 \N 26556 22022 21020 \N 20266 \N 23092 \N 22833 0.76800 \N \N \N (139.07326, 2957.4072)(277.1373, 1310.582)(278.13608, 73.70833)(294.1602, 869.67596)(295.16736, 368.735)(299.1127, 2736.333)(300.1194, 348.63202) Methyl 2-decenoate \N \N 13661 18877 17645 \N 16773 \N \N \N \N \N 17319 15486 \N \N \N \N \N 12789 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 23167 \N \N \N 3.30600 HMDB32396 \N \N (185.15205, 2154.1226)(186.15567, 344.8075)(167.14171, 1701.8949) Alosetron Esi+ 0.980005 \N \N \N \N \N \N \N \N 18782 \N \N \N \N \N 14481 114095 61396 129451 242452 406262 80736 85855 83764 93318 90178 79335 167279 180092 157412 93958 107887 85846 109281 121007 117248 110439 107598 129288 266154 84433 80456 82482 0.98001 HMDB15104 \N \N (295.15866, 6351.4863)(296.1648, 1216.5726)(297.16733, 612.21)(277.15182, 2596.1611)(278.1568, 379.39465)(312.19888, 1791.2302)(317.1369, 12329.379)(318.14325, 2190.4626) C21 H45 N4 Esi+ 4.040973 15344 4422 15588 \N \N \N \N 20340 17327 20140 \N 21063 21436 21014 9664 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4.04097 \N \N \N (354.3731, 1512.7881)(355.36624, 265.64798)(356.3695, 279.222)(376.3442, 500.26904) C51 H86 Cl3 N5 O \N \N \N 19271 9033 21748 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.80396 \N \N \N (890.6153, 714.0166)(891.603, 530.49664)(912.57904, 304.88333) C43 H91 N11 O P4 \N 12729 19642 4634 5840 4660 31700 \N 29019 20071 21493 \N 17777 17376 15331 \N \N 271 \N \N \N \N \N \N \N \N \N \N \N \N \N \N 286 \N \N \N \N \N \N \N \N \N 5.75496 \N \N \N (902.6427, 1123.02)(903.6475, 719.30426) C14 H33 Cl N6 O2 \N \N \N 16640 16834 16597 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2.81399 \N \N \N (177.12477, 994.25)(177.6211, 261.35333)(178.12616, 413.97665) Menthol propylene glycol carbonate 17694 9389 18471 \N \N \N 19980 \N 19048 15529 16014 15685 18425 \N \N 16211 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.65399 HMDB39785 \N \N (517.3702, 1458.3259)(518.36676, 509.66602)(499.36414, 447.98666) Esi+ 4.4389944 6467 12884 42423 9294 12056 9329 26172 30579 25416 15353 5530 8985 12624 9825 23637 \N \N \N 5892 8676 \N \N \N 410 233 \N 1780 4917 \N 438 \N \N \N \N \N 886 \N \N 2025 \N 1529 546 4.43899 \N \N \N (438.49713, 908.90015)(439.50308, 302.9473) Feniculin 21523 11771 24286 \N \N 6909 8836 \N 13073 26326 28079 23723 \N 12186 7223 5670 6207 5514 20361 30259 5367 4940 4752 \N 3153 \N 7729 11749 7825 9094 8280 7168 4893 4345 4971 6284 5208 5820 22976 \N 6851 3928 1.12100 HMDB30838 \N \N (203.14383, 2923.7925)(204.14351, 544.19025) 1-Hexadecylamine Esi+ 1.2530041 \N \N \N 14357 11652 17208 \N \N \N \N \N \N 23880 \N \N \N \N \N 11373 16035 \N \N \N \N \N \N 4194 6011 4229 \N \N \N \N 1914 \N 4312 4350 4686 39206 5071 4672 4772 1.25300 \N \N \N (242.28311, 2038.9148)(243.28366, 397.17233) C17 H39 N4 22761 7385 22576 12945 13750 13810 15403 16643 17292 18963 18195 17790 20814 22737 10790 \N 2446 2014 6449 3412 1625 1731 1493 2229 1242 \N 5564 5804 5789 \N 2628 2821 4056 3066 3071 \N \N \N 11183 2395 2465 2100 8.48189 \N \N \N (300.32397, 1951.003)(301.3265, 408.21024) Esi+ 0.38999122 \N \N 17350 \N \N \N 13292 14464 \N 18453 20495 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 0.38999 \N \N \N (258.30524, 5120.0522)(258.80768, 319.226) 3Z,7Z-octadecadienoic acid Esi+ 2.4530253 14675 \N \N 13631 \N 15975 \N \N \N \N 20870 16806 22846 21603 8196 \N \N 18065 \N \N \N 20972 \N \N \N \N \N \N \N \N \N \N \N \N 23954 18085 \N 17496 \N \N \N \N 2.45303 \N \N LMFA01030313 (281.2086, 433.81168)(263.2274, 291.4075)(319.20493, 248.478)(298.27307, 1608.8079)(299.2721, 464.23923)(303.22763, 1744.0232) C18 H45 N7 O2 14381 5308 14949 19588 19115 20677 15576 17665 16124 21992 21854 22622 16306 17584 8790 4471 4158 5559 10416 15207 4426 4058 4146 4953 3971 4569 6847 7909 5880 7851 7897 7380 4117 4808 4565 3992 4132 4432 10148 5304 4798 5617 2.33501 \N \N \N (392.37134, 2004.7958)(393.36966, 568.3584) C31 H67 N4 Esi+ 8.646921 24287 6121 24120 17257 9380 12625 16928 10458 19186 15200 19795 20735 28294 16342 12021 \N \N \N 4536 \N \N \N \N \N \N \N \N 3343 3729 1184 \N \N \N \N \N \N \N \N 8313 \N \N \N 8.64692 \N \N \N (496.54297, 1080.9722)(497.5451, 373.35797) C40 H85 N8 O P3 8379 2808 8049 25966 26024 25716 26744 27120 26314 13785 14316 13289 9207 8239 \N 6965 8480 \N \N \N \N \N \N 7465 6651 7738 \N \N \N \N \N \N \N \N 6397 6702 7944 \N \N \N \N \N 2.47300 \N \N \N (787.83594, 696.9827)(788.61005, 549.1053)(809.5942, 823.2336)(810.6004, 433.45364) C35 H74 N16 O P3 \N \N \N 14025 16072 13087 \N \N \N \N \N \N 24234 \N \N 375978 361723 390346 635583 705212 280702 283014 267174 365293 348431 302033 573203 630820 507036 397010 489870 442760 469921 429360 413028 552641 483133 577549 839633 397085 415125 393057 5.26000 \N \N \N (414.7747, 156.235)(415.2744, 223.63998)(828.5517, 28015.736)(829.5541, 14070.041)(850.5267, 354.335)(851.5377, 300.78622)(852.5495, 396.39752) C30 H41 N4 \N \N \N \N 4063 3777 \N \N 2412 30203 29509 29864 20451 19739 12002 \N \N \N 40211 \N \N 5836 \N \N 6165 4999 \N \N \N \N \N \N \N 7259 \N \N \N \N \N \N 4356 \N 3.72202 \N \N \N (229.67444, 412.86603)(230.1728, 159.54333)(458.38763, 814.526)(459.38812, 413.70905)(496.30377, 1236.598)(497.31036, 563.8527) PE(9:0/9:0)[U] \N 6458 \N 5791 \N 5583 \N \N 12922 27636 25156 28464 21489 22978 12611 \N \N \N \N \N 3283 \N \N \N \N \N 4173 \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3154 1.00700 \N \N LMGP02010285 (496.30405, 1568.907)(497.31213, 682.8946) C31 H38 N10 P2 16802 \N 19232 13465 13190 9567 20130 22664 18653 18066 21254 18425 20728 18778 6212 \N \N \N \N \N 340 \N \N 1068 \N \N \N \N 2320 1035 \N \N \N \N \N \N 606 \N \N \N \N \N 1.31300 \N \N \N (613.28217, 1565.681)(614.287, 627.5206)(651.2451, 569.4857) PC(22:1(13Z)/P-18:0) 6810 1989 7159 54691 55990 52193 3378 3989 \N 4472 5893 5667 \N \N 1146 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.51797 HMDB08587 C00157 \N (828.6906, 821.33636)(829.69354, 469.46097)(830.6897, 404.335)(850.6682, 1237.2858)(851.6711, 705.8433) C21 H45 P2 20511 8275 20955 14110 14432 15160 18952 19113 18828 18094 17870 18631 18541 20392 10615 5015 5465 6704 12755 17535 4150 3897 4181 4806 4540 4708 8208 8390 7321 5746 5753 4896 5978 5694 5116 4432 4472 4744 19723 6247 5969 4578 2.04801 \N \N \N (360.31012, 1854.1104)(361.3052, 464.62482)(362.30118, 126.623604) C26 H57 N4 Esi+ 7.7309203 32101 4431 32368 9702 8417 9220 11829 25968 25857 15595 17611 17004 17493 19764 7156 \N 54009 56801 15403 8620 71518 74293 70346 62945 59876 57440 4339 8292 4224 2859 2774 2523 2484 94604 92867 \N 581 43185 7676 97048 86995 1447 7.73092 \N \N \N (426.46503, 3433.3462)(427.4682, 1088.9052) C35 H67 N22 O P3 \N \N \N 13665 19680 17774 \N \N \N \N \N \N \N \N \N 64925 66376 74596 164540 189940 63512 65717 63151 81809 79773 66073 125207 151631 108553 81709 86747 83148 77746 71288 70420 102834 89503 116011 16917 1590 64756 64842 4.86901 \N \N \N (905.5141, 1983.2675)(906.5181, 1087.7772)(927.49756, 786.8449)(928.5012, 416.98367) C39 H55 N3 O \N 2703 8695 28386 29421 27460 26341 27503 26026 13779 15218 14508 7801 7842 3731 5045 5621 5906 2635 \N 1958 1580 \N 4301 5932 6058 \N \N \N 1688 1654 \N \N \N \N \N 5138 4508 4534 \N \N 3339 2.47094 \N \N \N (584.45416, 544.6644)(564.4288, 918.7924)(565.4401, 496.81485) C6 H10 N3 17757 5769 18099 \N \N \N \N \N \N 22218 12915 20405 15403 24297 \N \N \N 35730 56885 83004 16852 24756 \N \N \N 23407 27306 39505 25202 69019 72689 28551 \N \N 31684 22381 21317 22930 55190 16448 15151 13287 1.14200 \N \N \N (125.09587, 3044.6985)(126.093, 152.04286)(107.08387, 4763.983)(108.08251, 521.39233) C54 H90 N8 O P S 15985 11152 15649 17198 16460 17371 23674 23731 22283 17064 18471 17494 15296 12404 12643 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.32396 \N \N \N (930.6774, 1416.7006)(931.68005, 906.5606)(932.68036, 368.06268) N-oleoyl ethanolamine Esi+ 3.2950156 14776 \N \N \N \N \N \N 14977 17463 16882 20821 17836 \N \N \N \N \N \N 24225 30350 3694 5043 5374 \N \N \N 11845 16567 11948 \N 6081 \N \N \N \N \N \N \N \N \N \N \N 3.29502 HMDB02088 \N LMFA08040015 (326.3429, 1782.6653)(327.33646, 589.278)(343.57086, 580.03876)(344.31995, 223.33833)(348.2861, 392.79425)(349.29205, 111.22126) Tris(butoxyethyl)phosphate \N \N \N \N \N \N \N 16712 14622 18371 21124 15883 20577 \N 12614 71227 75417 88662 153362 212791 18807 \N 19079 17976 19648 18728 89378 113246 87486 35343 40410 37183 57867 53716 52914 23712 26169 27209 348798 104573 97104 94409 1.34800 \N C14446 \N (819.4756, 5587.8047)(820.4794, 2192.6763)(821.4804, 919.8387)(381.23206, 666.86096)(382.23917, 140.45749)(383.22205, 495.02615)(416.37964, 258.14316)(422.23645, 9205.322)(423.2346, 2393.8452) C32 H70 Cl N6 P \N 11806 \N \N \N \N \N 15992 15499 \N \N 16589 25824 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 8670 \N \N 10425 \N \N 6.96590 \N \N \N (605.51263, 791.1743)(606.5179, 324.66144)(607.52405, 320.93854)(608.531, 108.793335) Behenoyl-EA \N \N 14017 \N 6072 6983 23611 21635 23454 19933 22240 22588 18643 18030 8550 2837 2855 3079 36417 50231 6126 6344 5318 3424 \N 3383 14086 18398 13362 9901 11836 11735 7422 7107 8277 2224 \N \N 15000 3907 3825 3968 3.08601 \N \N LMFA08040052 (384.38235, 1762.9404)(385.38074, 452.22083)(386.38263, 186.46684) C7 H10 N4 18178 3579 18050 15625 13963 16792 17611 \N 15671 21309 19664 22500 20231 19868 \N 8162 8417 12765 27109 35707 9241 10653 9789 8770 8903 8399 12854 19269 14757 15075 19031 14471 14189 11642 13109 9104 6656 8947 40074 10379 12313 10774 1.79600 \N \N \N (151.09752, 2855.9612)(152.09671, 284.63998)(133.08987, 829.67804) C53 H84 N2 O2 S4 \N \N \N \N \N \N \N \N \N \N \N \N \N 17188 \N 14746 32039 23265 56037 55759 69686 43970 19971 31217 19994 56762 27428 43753 43488 61529 35571 14955 19374 19183 14553 35695 38374 41354 51488 32021 40906 \N 6.00599 \N \N \N (926.56696, 262.60074)(931.5308, 1000.9677)(932.52826, 677.2988)(933.53546, 514.6411) C58 H96 N14 O7 P S \N 9123 10436 \N \N \N 5912 \N 8099 29622 26290 24005 20700 16774 20946 3755 3509 3644 72843 75164 12147 12169 11554 2529 2299 2482 35614 47922 37699 23278 \N 21835 11084 10931 11551 9684 8190 \N 65449 14867 11704 12820 0.99900 \N \N \N (582.85974, 5054.742)(583.36115, 3503.5818)(583.86273, 1512.2953)(584.36334, 540.21295) C46 H93 N9 O S 14119 5747 \N 20483 \N 21538 24661 23658 25310 17272 19089 17723 12753 12622 8553 \N \N \N 275 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 313 \N \N \N \N \N \N \N 6.32098 \N \N \N (820.733, 1578.1858)(821.73425, 874.5455)(822.71747, 274.46832) PA(O-16:0/12:0) \N \N \N 20313 22378 20835 17364 18286 \N 11327 \N \N \N 9862 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2.48099 \N \N LMGP10020002 (579.43506, 475.66998)(601.4232, 414.78)(602.42004, 280.8257)(603.42584, 951.71576)(604.42615, 718.45795) C39 H70 N O S 15948 9345 15878 11806 10831 12099 30563 27708 26774 18854 19863 19497 15800 13469 10343 6050 8587 10692 7156 \N 6381 \N 6501 7880 8298 8916 6063 7345 5915 \N \N \N 6323 7099 7768 8159 7483 7683 7572 6104 7332 7014 5.76199 \N \N \N (601.5251, 1164.5032)(602.5275, 511.28644)(603.53174, 242.21028) C10 H35 Cl N10 O14 P3 S \N \N 7597 21344 20335 \N 9090 9421 9500 11767 \N 11621 36525 35389 \N \N \N \N \N \N \N \N \N \N \N \N 5612 7196 \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3.28200 \N \N \N (340.5543, 1664.7284)(341.0535, 63.155003)(341.55823, 442.68335) C52 H91 N3 O2 14256 4416 13658 \N \N \N 2700 \N 3199 40519 40830 40024 6966 6454 \N \N \N \N 49983 \N \N \N \N \N \N \N \N \N 7891 \N \N \N \N \N \N \N \N \N \N \N \N \N 7.70094 \N \N \N (790.71686, 1430.7584)(791.7207, 853.60504)(792.7277, 563.60913)(812.70825, 228.44)(813.7019, 80.51667)(814.7147, 96.795006) DG(15:0/20:3(8Z,11Z,14Z)/0:0) 26030 10037 23701 24339 24980 24049 11311 11653 11091 14640 16082 11205 21412 20015 10025 3642 4286 6143 \N \N 3682 5321 3650 11711 12021 12039 7337 8084 6695 35142 38815 10612 7294 7895 7593 6861 6487 6504 8916 7400 6361 6614 6.96945 HMDB07082 \N \N (605.5109, 928.0596)(606.51575, 370.59708)(607.5214, 272.5225)(608.5337, 183.785) C30 H63 N4 S2 11711 \N 10952 22070 21127 21155 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4.77598 \N \N \N (544.4564, 2045.748)(545.4576, 797.604)(546.45374, 339.506) C36 H68 N15 O3 P \N \N \N 21658 19159 19149 \N \N \N \N \N \N 9722 \N \N 112785 99969 103097 68378 47580 109562 123958 104073 133553 106322 111112 100611 18395 108452 81729 103453 121039 124038 126871 88825 115362 120580 133061 \N 128179 110971 106841 6.15897 \N \N \N (790.54504, 3281.1587)(791.5453, 1643.2921)(807.56946, 349.79538) C47 H77 N8 O3 P2 S \N \N \N 15566 19282 \N \N \N \N \N \N \N \N \N \N 34401 39150 39319 43039 43003 35414 34384 34434 39248 37300 35608 45870 52071 47285 44738 49739 51612 42599 46166 44150 53869 53489 54536 41027 42290 40969 41431 5.25500 \N \N \N (896.5389, 2986.9746)(897.54193, 1632.3113)(898.5426, 555.8969)(899.5377, 172.7968)(918.53125, 524.89)(919.53467, 330.55) C36 H75 P3 \N \N \N 38543 39705 37619 5041 \N 6743 9277 8783 8663 10182 9690 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4.87500 \N \N \N (601.51544, 1026.4181)(602.5189, 485.51797) C29 H55 O2 Esi+ 3.3050077 \N \N 17053 17777 20422 \N \N \N 18308 \N 13572 \N \N 17657 \N \N \N \N \N \N \N \N \N \N \N \N 11380 \N \N \N \N \N \N \N \N \N \N \N \N 1507 \N \N 3.30501 \N \N \N (436.43137, 3304.96)(437.432, 1309.125) Methyl dihydrojasmonate \N 8849 27811 \N \N \N 23224 \N 21930 10749 \N \N 21159 \N 8543 3092 5034 \N 6979 17750 \N \N \N \N \N \N \N 10731 6312 1326 \N \N 4536 \N \N 2374 \N 5173 36032 \N \N 1314 0.66700 HMDB31740 \N \N (227.16159, 2914.7058)(228.16101, 599.0379)(209.14813, 504.67334)(249.1508, 652.215) Cer(d18:0/22:0) 15352 6982 16757 17792 19240 21783 25056 24214 25146 19587 \N \N 16020 11523 8579 2445 1776 3085 \N 2449 \N \N \N 1503 \N 2060 \N 6063 3295 5624 6320 5875 \N \N \N 2151 1737 1270 6102 \N 1948 \N 6.60894 HMDB11765 \N \N (624.6298, 1358.5365)(625.6327, 514.8603)(626.62476, 245.03131) C44 H94 Cl3 N5 P2 \N 9125 10245 50257 \N \N \N \N \N 13058 \N \N \N 10935 11814 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.24792 \N \N \N (429.7965, 613.96)(430.3001, 562.47)(430.7974, 223.45)(859.59204, 417.94995)(860.6123, 704.12836) DG(16:0/18:1(9Z)/0:0) \N \N \N 21888 22764 22687 \N \N \N \N 2982 \N \N \N \N 29400 29299 37733 66034 77027 30096 30576 32725 24768 27983 33154 40293 66937 50948 50220 56829 51330 46444 49876 61473 39867 36702 33692 149345 42516 50876 54586 6.77996 HMDB07102 C13861 \N (1212.0331, 589.6186)(1213.0366, 482.19666)(1214.0406, 205.46112)(595.52704, 246.39294)(596.53174, 96.74333)(633.4816, 893.5431)(634.48206, 384.762)(635.48206, 179.366)(612.5557, 3758.0562)(613.557, 1658.7052)(614.5538, 443.01324)(615.5577, 101.990005) C39 H81 N Esi+ 6.981956 22307 8973 12627 12663 12819 10863 10640 5022 21993 13247 25651 43622 21692 27019 14583 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.98196 \N \N \N (564.6397, 1471.4513)(565.6405, 583.6593) Anandamide (20:2, n-6) \N 2639 \N \N \N \N \N \N \N \N \N 37300 18592 \N 11835 30784 30329 36832 \N 9968 \N \N \N 8738 11387 10742 \N 16473 13900 15595 18526 11457 \N \N \N \N \N \N 147750 \N \N 4433 1.91201 \N \N LMFA08040002 (725.6159, 701.18)(726.6166, 322.23)(352.3186, 1126.0518)(353.31744, 301.71997)(354.31833, 98.64571)(390.27472, 195.04865)(374.30167, 1797.5688)(375.29877, 506.98004)(376.29703, 212.63295) C50 H82 N9 O S \N \N \N 28712 26827 27099 \N \N 3278 \N \N \N \N 2268 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 8.27893 \N \N \N (857.64404, 1739.1321)(858.6461, 975.942)(859.6476, 452.02252) C42 H86 N3 S 22859 7344 21237 23413 23355 22013 20200 20270 19938 13999 13936 13334 17603 16549 8966 6806 7207 7211 12397 13678 6067 6294 5441 7259 6899 6732 9357 10650 8411 4146 4355 3973 6802 6465 6193 4896 4008 5046 13035 7738 7211 6666 3.19301 \N \N \N (665.6618, 1222.9319)(666.6638, 646.29944)(667.6557, 292.7138) C57 H83 N P S3 \N \N \N 43619 39674 43596 \N \N \N 4497 5872 5810 6748 5283 4364 64862 60439 58200 142182 175978 61968 46508 58115 75299 60839 55459 76021 111815 87255 49103 56721 53530 40520 40207 57920 40196 106184 66339 123408 49472 57266 51819 6.01899 \N \N \N (455.28287, 343.49234)(909.54535, 1690.6208)(910.553, 968.32324)(926.56726, 293.6452)(931.5317, 1028.2467)(932.5301, 719.71967)(933.5348, 485.15033) C47 H82 O3 P4 \N \N 13529 19324 19509 26449 \N \N \N \N \N \N 6761 \N 20756 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.49397 \N \N \N (410.76273, 89.35)(819.5283, 1300.5817)(820.533, 699.94995)(836.5454, 737.596)(841.50616, 1335.2015) Lucidenic acid M 16125 6606 18402 23487 21591 21241 18129 18233 18579 18940 19485 17812 19437 19142 8746 18676 20825 20793 35499 45060 13056 11808 13566 19297 17097 17105 23482 25057 20794 27919 29612 27692 17014 16453 17296 15233 14789 16318 51801 25225 23606 22571 1.54800 HMDB35973 \N \N (463.30194, 2170.0918)(464.30573, 668.3536)(465.30365, 138.20053) PE(18:4(6Z,9Z,12Z,15Z)/20:3(5Z,8Z,11Z)) 5934 \N 4775 33101 34258 34851 \N \N 4798 15770 15939 14803 18572 18656 11376 113105 124052 123984 94990 104798 109362 123883 127802 113918 138667 130031 4011 142571 129153 130398 134960 121315 126823 115120 121546 126288 117256 136129 74919 128153 124520 118745 5.27936 HMDB09199 C00350 \N (1541.0531, 171.20093)(1542.0477, 126.33858)(762.50684, 6217.1685)(763.5099, 2901.8198)(764.5185, 982.089)(784.4926, 954.5605)(785.4933, 570.2914) DG(18:3(9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)/0:0) 25320 16273 24458 26859 26030 16478 14843 16860 27556 9934 11203 10083 12494 11468 16622 9722 10700 13002 15499 22874 \N \N \N 11489 11659 10833 17374 21013 16627 18145 28256 18930 14355 13512 14545 7471 6311 5904 47884 17621 17612 18033 2.02600 HMDB07309 \N \N (611.4592, 180.88863)(628.4981, 1224.5388)(629.4971, 474.2569)(633.45184, 980.45496)(634.45325, 368.31873) C39 H81 N4 O 30929 11267 30971 \N \N \N 12050 12267 11818 16862 16477 17909 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7389 8303 7780 \N \N \N \N \N \N \N \N \N \N 8.47794 \N \N \N (622.6501, 1444.2543)(623.6524, 666.9117)(624.6466, 246.7) C18 H32 N O2 22947 7735 19118 20545 \N 21759 \N \N \N 15049 \N \N \N \N \N \N \N \N \N 12810 \N 9650 \N \N \N \N \N \N \N \N 5505 \N \N \N \N \N \N \N 32190 \N 10892 \N 1.09999 \N \N \N (589.5008, 300.105)(295.25146, 5295.7974)(296.25073, 1305.5701)(333.20697, 1043.872)(312.27527, 1371.655) C19 H46 Cl2 N9 S Esi+ 1.0389998 23978 8720 \N 20577 \N \N \N \N \N \N \N \N 18203 \N \N 35004 \N \N \N \N \N \N \N \N \N \N \N 64953 \N \N 26031 19617 \N \N \N 20380 23323 32231 \N 51531 \N 51199 1.03900 \N \N \N (252.15602, 2322.743)(252.65451, 847.2853)(253.1565, 1690.7036)(503.95554, 218.85667)(504.2881, 142.76001)(485.28253, 336.69)(520.3188, 322.90274) C57 H N2 O23 S 9017 \N 9300 39843 40209 39991 23213 21721 23925 8567 8344 7996 8005 7887 2257 \N \N \N 7097 9619 \N \N \N 6385 5562 5592 \N 2636 1163 66744 75446 5517 815 \N 1724 1130 \N \N 9713 \N \N 725 2.93601 \N \N \N (557.44183, 2186.9873)(557.9454, 1450.975)(558.4443, 651.1227)(558.9466, 212.70941) C22 H37 O S2 \N \N \N 14317 \N \N 16771 17504 23049 18796 17949 17497 18755 16613 \N 5528 \N \N 11880 13314 \N \N \N \N \N \N 8214 5974 7908 \N 5962 \N \N \N 5720 \N \N \N \N \N \N \N 1.53200 \N \N \N (382.24567, 1109.4349)(383.23883, 603.1238)(364.2273, 1543.5271)(365.2246, 560.218)(366.22467, 128.03072) C47 H72 N12 34339 9103 33414 \N \N \N 15365 15752 12551 16712 18863 17683 5499 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.51496 \N \N \N (805.60706, 1057.9929)(843.56366, 173.943)(827.58954, 1041.3759)(828.5929, 555.831)(829.5946, 153.668) C25 H28 N8 O \N \N \N \N \N \N \N \N 15014 \N \N \N 19282 19650 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5114 \N \N \N \N \N \N \N \N 1.04500 \N \N \N (457.2423, 498.495)(458.25342, 238.27249)(439.2361, 265.49332)(474.2555, 1349.5275) Alosetron \N \N \N \N \N \N \N \N 25451 \N \N \N \N \N 10537 77368 76413 \N 170298 208443 \N 59889 33783 74934 61930 \N 130784 140675 105277 58985 65937 59188 63195 80697 54575 82018 63961 85213 195863 49400 59883 52414 0.98000 HMDB15104 \N \N (611.2939, 789.2939)(295.16064, 4093.805)(296.16617, 856.37067)(297.16763, 575.9367)(277.92197, 1680.2366)(278.16086, 282.35233)(279.16068, 1084.9485)(312.18597, 1270.7917)(317.13702, 13482.843)(318.14304, 2377.5361) C29 H39 N4 P 12883 3892 13754 \N \N \N 13393 13693 14753 26512 27842 26463 26968 24961 10970 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4.43199 \N \N \N (475.29837, 2426.7676)(476.3027, 819.8825)(477.3045, 176.3) C47 H3 O2 P3 S2 \N \N 1183 41547 \N 42159 \N \N \N 9625 \N \N 10169 \N 3374 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.72195 \N \N \N (756.885, 1796.165)(757.89087, 1109.1766)(758.8943, 468.60596) Esi+ 1.3100046 18916 6486 19689 32530 32615 33408 \N \N 7559 \N \N 10058 \N 12999 6802 8513 \N 8857 23465 \N 3612 \N \N \N 8413 8483 12364 17239 11656 20571 23700 21928 \N 8930 \N 14591 14402 14755 42325 8198 7985 7438 1.31000 \N \N \N (268.31775, 3059.914)(269.3213, 289.02768)(290.305, 1079.2267) 2-Decylfuran Esi+ 1.465997 \N \N \N 29703 31393 32126 9009 9485 \N 6012 19247 \N \N \N 8023 \N \N 9208 7592 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.46600 HMDB32215 \N \N (209.18832, 1567.217)(210.19014, 287.68402)(191.17549, 1064.2566)(231.17181, 473.3175)(232.1745, 102.19)(233.1618, 154.3) C43 H90 N19 P 12609 14039 \N 37993 33029 \N 15882 17563 16696 \N 14787 12082 12256 \N 13901 \N \N \N 2354 \N \N \N \N 2663 \N 1888 1730 \N \N 1246 \N \N 2207 \N 2016 \N \N \N 4066 \N \N \N 8.72091 \N \N \N (903.5297, 755.79626)(904.53394, 490.59473)(905.4976, 388.45938)(904.74426, 1158.38)(905.74585, 460.41498) C29 H49 7728 2219 \N 21119 \N \N \N 4446 5132 33340 33796 36868 19638 23675 13439 18533 19204 19494 2494 6088 \N \N \N 7878 8493 7867 10630 12797 8962 8003 9807 3888 \N 3259 \N 9151 8856 9497 28870 4761 3917 5094 3.72701 \N \N \N (398.3912, 1463.5277)(399.38852, 534.7164) Calpeptin \N \N \N \N \N \N 24863 26606 26942 \N 6276 \N 18823 17200 7828 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 0.38300 \N C11256 \N (363.22485, 4123.637)(364.2289, 774.84424) C24 H20 N5 O28 P4 S4 7216 \N 8199 16200 \N 15854 40441 40176 41926 13715 14137 13006 11691 11499 5223 \N \N \N 2208 5730 \N \N \N \N \N \N \N \N \N 4042 4058 3138 \N \N \N \N \N \N 10735 \N \N \N 2.51900 \N \N \N (539.91315, 174.83865)(540.41534, 218.25124)(1078.8156, 384.0868)(1079.8198, 345.894)(548.4273, 480.7063)(548.9285, 161.5611)(549.4271, 143.32529) N(6)-(Octanoyl)lysine 21927 9679 22527 19135 22168 22868 19552 20126 21031 14657 17899 18162 16770 18797 11063 10499 12229 10861 22089 26869 9248 9260 10158 10888 10691 8898 12490 17854 14259 8796 9818 10083 9894 10936 11200 8722 9039 10364 31143 10761 10913 10322 1.02900 HMDB11684 \N \N (273.21637, 4474.471)(274.21832, 1130.2688) C17 H39 N2 O P3 \N \N \N \N \N \N 24863 26606 26942 \N 6276 \N 19166 17399 7828 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 0.38300 \N \N \N (363.22485, 4123.637)(364.2289, 774.84424) C18 H35 N4 \N \N \N \N \N \N \N \N \N \N \N 18454 \N \N \N 14359 14298 15247 7780 13489 2736 2179 \N \N \N \N \N \N 6314 \N 8047 5499 4332 5653 4652 6836 7428 7042 33990 13351 11862 11375 2.48702 \N \N \N (308.29227, 1194.0424)(309.2925, 357.41568)(330.27258, 856.7952)(331.2726, 364.97635)(332.2616, 606.52)(333.2512, 71.01) C25 H53 N11 O2 Esi+ 2.1120067 20888 5587 21294 23565 23970 23352 24058 16099 23676 11404 20845 20064 13517 21077 7546 6769 8276 12586 14272 21130 4254 4285 4810 8095 8695 9138 9613 15633 11194 14733 19342 15384 8509 8349 10539 6216 6156 5561 30532 12586 13086 12966 2.11201 \N \N \N (540.4458, 1601.1292)(541.4475, 539.12976) (4S,8R)-8,9-Dihydroxy-p-menth-1(6)-en-2-one 13708 \N 21184 14752 16645 14893 23699 20332 21643 18680 21270 22038 15520 22477 12385 6127 4865 8682 22574 37153 \N 2767 \N 7276 2347 \N 12638 \N 9367 7855 \N \N 9254 \N 9133 3927 \N 4688 42065 \N 6449 \N 2.04601 HMDB39052 \N \N (185.11601, 3307.8916)(186.11873, 493.05707)(167.10579, 1076.594) C44 H90 N5 O \N \N \N \N \N \N \N \N \N 29629 30362 30642 9164 8677 2680 8187 7707 10420 \N \N \N \N \N \N \N \N \N \N \N 969 \N \N \N \N \N \N \N \N 118831 \N \N \N 4.49903 \N \N \N (705.72253, 1293.1044)(706.72363, 651.6556)(707.7301, 316.92252)(727.7035, 2460.0547)(728.7059, 1287.2599)(729.70685, 429.26334)(730.70306, 153.26251) C59 H20 N16 O9 P3 S 9605 \N 8930 14172 14836 14706 41570 41160 40753 17994 18489 18037 9034 7321 3115 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.32599 \N \N \N (1222.0608, 2154.7422)(1223.0638, 1812.2335)(1224.0667, 768.84357)(1225.0627, 251.40228) C17 H31 Cl O \N 10794 \N \N 31984 \N \N \N \N \N \N \N \N \N 12897 \N \N \N 43174 21856 \N \N \N \N \N \N \N 51417 \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.19000 \N \N \N (573.3511, 452.00247)(287.19992, 2442.5833)(288.2062, 433.96)(289.1934, 385.42)(269.19452, 1195.9075)(309.1966, 3303.7834)(310.20157, 278.02335)(311.1957, 1505.9249) C29 H28 Cl N16 O30 P4 \N \N 19245 \N 19381 19871 18919 \N 19205 16760 17824 \N \N 17311 \N 7255 8217 8130 13079 14274 6059 6158 5119 8225 6825 6600 10169 10671 8508 6317 6729 7008 6602 7569 7093 5589 6004 6331 12306 7902 7805 7127 3.18701 \N \N \N (620.4971, 1197.5092)(621.0063, 462.68054)(621.5033, 573.13513)(622.0163, 80.997055) C49 H109 Cl3 N15 O6 P3 S5 \N \N 18988 \N \N \N \N 14600 17150 \N \N 23929 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.18300 \N \N \N (681.8035, 2586.2634)(682.3083, 457.14334)(682.7959, 762.7166)(683.2859, 321.65)(1362.564, 64.345)(711.75635, 531.745)(712.2705, 219.22333) Asimilobin 25228 11541 20995 21026 15767 18476 21771 15155 18428 15212 22368 16193 22975 18892 16388 \N 5208 9575 \N \N 8821 8951 \N 7066 9486 9349 \N \N 9757 \N \N \N 8710 6433 5723 6011 5996 \N 6764 6877 6389 10737 3.19470 HMDB29960 \N \N (290.23285, 691.44385)(290.73947, 163.92998)(291.22925, 751.9657)(579.46326, 923.90875)(580.4645, 358.57816)(601.4521, 355.64938) C36 H75 N4 18236 6771 19871 27784 28573 25717 13756 13632 14714 19044 21535 20276 17528 14875 \N \N \N 818 5424 \N \N \N \N \N \N \N \N 2468 \N 5708 5998 5064 \N \N \N \N \N \N 4760 \N \N 1018 7.95393 \N \N \N (564.6091, 1247.8026)(565.6101, 548.39136)(566.5995, 282.59723)(586.5839, 444.35052)(587.5774, 241.54626) C26 H52 N6 S2 \N 30998 15438 12766 17031 9794 16632 \N 24513 \N \N \N 18757 15644 25822 18144 18756 24844 183211 195341 13723 16508 13550 27875 24941 40128 117428 156577 121112 56347 61502 44220 64325 64596 67392 39062 33955 55425 338968 43381 37605 42857 5.03100 \N \N \N (513.376, 11415.128)(514.37854, 4533.13)(515.37427, 2059.6875)(535.3641, 815.502)(536.3682, 311.149)(537.34607, 760.1422) C25 H55 N5 O2 17967 6154 17921 \N \N \N 23323 20949 20621 22415 21899 22708 19723 22327 9076 \N 3619 3331 29922 36640 7478 6730 6522 4693 \N 3178 13490 17697 12764 10321 10883 10072 7986 6999 9183 2481 3670 \N 15244 6162 4553 4384 4.96300 \N \N \N (458.44232, 167.78035)(440.4442, 1381.2596)(441.44495, 452.9492)(442.44226, 1069.4324) C60 H100 N18 O4 P2 S 18863 10943 19452 \N \N \N 32583 25260 21141 17149 18300 16758 19003 13439 12430 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.28598 \N \N \N (1231.744, 1017.6433)(1232.7474, 835.0833)(1233.7491, 404.75833)(1234.7498, 119.965004) C43 H66 N5 O7 P4 26218 22058 25967 4873 4600 4987 24221 24356 22631 22540 10972 21707 24676 18556 23722 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.17297 \N \N \N (889.3982, 2106.4404)(890.4057, 1054.7933)(891.4127, 345.40286) 1-Heptadecene 21010 6472 22006 25200 24886 24454 19451 19148 20259 17389 17184 14830 19598 20902 9533 10682 10894 12207 23402 31696 8820 9939 8305 9767 10693 10469 13007 19684 13860 8708 8921 7661 9777 10203 9826 7907 6513 8446 39053 11794 10396 10802 3.30101 \N \N LMFA11000318 (558.528, 216.89354)(281.27002, 446.77274)(261.25656, 1942.3636)(262.25827, 427.04147) C55 H93 N11 O2 P 21222 11278 20582 20558 19826 20068 19983 20613 20394 18038 18433 18455 21018 19825 12770 5972 6644 7160 \N 11255 5244 5904 6425 5897 6721 7206 6728 9365 8149 4917 5858 5697 5592 6286 6264 5417 4723 4718 11275 6347 6902 6344 3.30001 \N \N \N (971.7327, 1123.03)(972.7362, 705.40875)(973.7364, 232.5736) C47 H90 N3 O2 P S \N \N \N \N \N \N \N \N \N \N \N \N 23204 14613 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 8.29563 \N \N \N (792.6562, 2788.4949)(793.6598, 1451.165)(794.6625, 630.96)(795.662, 115.02) C12 H35 N13 O P 20508 9260 20465 22141 \N \N 19883 21379 19296 \N 18443 17439 \N 20718 \N \N \N \N \N \N \N \N \N 4520 \N \N \N \N \N \N \N \N 1934 \N \N \N \N \N \N \N \N \N 3.18900 \N \N \N (817.5988, 446.44003)(818.59796, 262.8125)(409.29025, 1118.4818)(410.2911, 207.04) C48 H40 Cl N26 O23 P4 S \N \N \N 14299 12483 30102 \N \N \N \N \N \N \N \N \N 56489 71051 89702 262991 284083 13240 43534 40851 59553 50771 59624 150539 212135 138803 56259 79580 70631 90369 87518 105187 69302 80976 60258 358510 35724 59975 65501 5.63999 \N \N \N (770.5531, 806.1563)(771.0621, 323.7579)(1540.1191, 1867.3087)(1541.1152, 1140.617)(1542.1154, 1059.8337)(1543.1189, 635.80005)(1562.0956, 341.66852)(1563.094, 331.53668)(1564.117, 551.16956) C10 H24 Cl N3 P \N \N \N \N \N 18982 \N \N \N \N \N \N \N \N \N 7195 \N \N \N \N 14004 \N \N 6070 5061 \N \N \N \N 4347 \N \N 16575 \N \N \N 10442 \N 20940 9534 \N \N 0.86200 \N \N \N (253.14755, 2081.646)(254.14502, 132.84875)(255.14197, 573.0175)(235.09445, 2249.2827)(236.09393, 310.8725) C8-Dihydroceramide \N \N \N \N \N \N 18570 \N 19995 \N 18509 \N \N \N \N \N \N \N 26860 19158 11885 12809 12382 \N 2831 \N 20349 12324 \N \N 22569 21494 5305 \N \N \N \N \N \N 9531 10870 7455 3.70902 \N \N \N (428.4066, 1779.8024)(429.40613, 551.9611)(430.40613, 87.898895) C46 H75 O3 P2 \N \N \N 22094 15593 19413 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 27564 \N \N \N \N \N \N \N \N \N \N 5.39796 \N \N \N (738.5272, 1342.2949)(739.52905, 923.42334)(760.4971, 467.44)(761.4915, 326.89)(762.5125, 1359.83) C18 H20 N11 O9 P2 20280 \N 21069 \N \N \N 17710 16362 15458 20251 21744 19838 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 0.38700 \N \N \N (597.099, 6865.841)(598.1026, 1390.1237) C60 H19 N10 O9 S5 26424 12316 25976 6311 7101 6376 27154 27041 24863 20701 22064 21360 23741 21555 14453 7909 7732 7626 2426 828 6252 6522 6283 6847 6204 6732 6163 5410 6403 5782 5566 5257 7983 8035 7494 6049 5163 6158 \N 7689 7248 7561 6.05398 \N \N \N (1184.0015, 933.046)(1185.0049, 728.9852)(1186.0032, 590.6649)(1187.0051, 195.97287) C10 H26 N3 O \N \N 28617 \N \N \N \N \N 18147 \N \N 22408 \N \N 7553 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.36301 \N \N \N (205.21565, 5476.3374)(206.21779, 529.185) C32 H64 N6 O2 P2 22243 13864 22782 23252 23352 23376 20747 21234 21081 18492 19072 17945 6051 \N 15281 11107 10913 12744 16383 25162 \N 3990 1453 11774 11892 9924 16815 24188 17800 20874 28558 20873 11845 11513 \N 7343 5652 7543 61697 \N 17663 18143 1.56300 \N \N \N (644.4926, 1344.7164)(645.49133, 496.69635)(649.4466, 1079.8931)(650.4486, 393.83472) C26 H35 N2 O2 \N \N \N \N 19288 \N \N \N 19194 \N \N \N \N \N \N \N \N \N \N \N \N \N 3130 1762 \N 1778 2040 \N \N \N \N \N 1193 \N \N \N \N \N \N \N 3132 \N 3.21100 \N \N \N (204.64354, 522.48)(205.14043, 216.99873)(408.2905, 1334.475) C20 H43 N Esi+ 1.8460073 \N 5742 \N 23250 29024 24169 \N \N \N \N \N \N \N \N 14377 14572 14422 15632 37455 51821 10311 11542 9617 12291 12112 11708 21303 22076 20497 12121 13130 12850 14071 12458 15565 10853 11440 12133 49738 12558 12959 13158 1.84601 \N \N \N (298.34412, 3304.948)(299.34708, 745.9923) 4-Octen-3-one 18624 \N 21348 13610 18194 17793 \N 15098 10417 27312 20863 24051 26973 25377 11417 22722 22575 25239 46577 55976 12711 12930 12749 16612 17828 18225 20753 32315 23760 51799 56436 25361 19637 21490 25031 14864 16029 15972 40768 9578 9092 9081 1.14400 HMDB32451 \N \N (127.11008, 449.01764)(109.10055, 4225.7114)(110.100075, 385.97922)(144.13483, 156.36098) C18 H43 Cl N6 O3 25284 7493 22125 18049 17159 16284 22334 31130 19959 14225 17110 \N 20722 \N \N \N \N \N \N 8080 \N \N \N 7618 \N \N 11519 \N 2417 \N \N \N \N \N 1618 \N \N \N 9364 \N \N \N 3.28898 \N \N \N (214.1654, 184.22333)(427.31628, 1966.605)(428.3182, 494.89056)(429.3138, 613.55835)(409.30777, 541.4267) C58 H107 N4 S2 \N \N \N 22909 25539 20805 \N \N \N \N \N \N 8043 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 8.89084 \N \N \N (924.8009, 499.95)(925.8037, 348.985)(926.8077, 259.13998)(927.8115, 117.420006) dehydronifedipine 19397 7717 19480 13736 14173 14118 18661 28228 28474 24167 24128 24673 21015 19018 13210 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.04698 HMDB61041 \N \N (1071.2716, 1101.3315)(1071.7631, 1100.2394)(1072.2633, 674.8567)(1072.762, 358.75668) C19 H30 O2 \N \N 17349 23266 23662 20280 12590 23917 17947 26930 16404 18430 18175 22562 10087 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1895 \N \N \N 1.99700 \N \N \N (291.22794, 1667.4865)(292.22977, 317.6386)(273.22073, 2624.8394)(274.22388, 556.2436) Probucol Esi+ 1.112002 20866 \N \N \N \N 24233 \N 19661 16766 20470 14208 \N \N \N \N 63364 46429 27337 35911 41190 54030 49087 \N 49032 33944 34407 42570 51832 \N 51251 34718 28433 5670 11420 33654 38305 29261 29280 61872 38151 23182 43415 1.11200 HMDB15537 C07373 \N (259.1655, 575.70966)(517.30725, 1240.0585)(518.3116, 456.51895)(519.31573, 883.8973)(520.31866, 366.13248)(521.32996, 1187.2693)(522.3301, 434.57498) C5 H4 N2 O13 P2 28076 \N \N 2036 \N \N 25646 \N \N \N \N \N 23166 18219 \N 15403 16198 18354 86480 102412 8977 8521 8869 6912 8149 7783 30948 46038 32999 23003 23735 8154 14803 15127 17497 12259 12622 12775 69648 11427 12042 12726 0.34200 \N \N \N (362.9254, 8305.52)(363.92947, 481.6047)(364.9305, 246.265) C23 H47 N8 O 20857 \N \N 18316 18214 22900 19371 23704 \N 24834 \N 23235 \N 17547 5842 10649 11597 14208 17805 27284 \N \N \N 7753 \N \N 9653 15835 1005 14581 17640 13392 6890 \N \N 5132 \N \N 24007 11253 \N 13695 2.20901 \N \N \N (452.39322, 1986.3531)(453.4043, 605.9185) C55 H78 N12 O S 22700 8770 23147 21828 21613 22227 22930 22860 23902 19591 19692 19727 17858 16514 9085 7390 7650 8810 8541 8944 6097 5791 6156 6072 6750 7130 7068 9828 8008 5402 6459 5927 6484 7159 7189 5809 5098 5607 \N 6373 7080 7131 1.03100 \N \N \N (955.62164, 2098.247)(956.62585, 1338.726)(957.6243, 505.2149)(958.6199, 136.57405) Esi+ 5.2669764 23393 5454 22799 4019 4411 4000 18640 18533 19741 35063 36435 35867 27626 25773 10790 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.26698 \N \N \N (480.74002, 1753.8185)(481.74347, 655.79865)(482.7473, 151.44998) DG(18:1n9/0:0/18:2n6) Esi+ 7.37293 32743 12981 32125 21242 21187 20724 15091 15615 13822 13840 \N 10418 25371 23930 14376 3730 4194 3311 \N \N 4860 4652 3560 11397 10824 10133 6827 7180 6686 39693 44693 8850 7236 6539 6459 5052 3646 6396 7946 7168 5985 5866 7.37293 HMDB56202 \N \N (633.5417, 1122.3458)(634.546, 485.60126) C46 H70 N22 O2 P3 11479 3204 12140 9305 10335 12535 43311 43080 40287 23074 25240 21738 17387 11651 8257 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.47096 \N \N \N (1056.5336, 647.70795)(1057.5377, 353.16666) DG(18:1n9/0:0/18:2n6) 32743 13127 31765 21382 21187 20946 15091 15615 13822 13840 \N 10418 25371 23930 14376 3730 4194 3421 \N \N 4860 \N 3560 11397 10944 10133 6827 7508 6686 39693 44693 8701 7236 6417 6459 5052 3751 6359 7946 7168 5985 5866 7.37193 HMDB56202 \N \N (633.5416, 1138.1428)(634.5461, 492.03156)(635.54956, 161.93526) C27 H54 N2 O2 P2 Esi+ 2.156005 22135 13540 20293 17350 24368 26001 24031 23572 13207 21608 19330 9587 22882 20352 15085 3406 \N 16439 3376 32397 \N 7311 \N 13059 3798 12733 4410 19432 20466 \N 3675 18532 3007 3818 \N 8572 \N 10154 46475 21755 18730 17764 2.15601 \N \N \N (501.3743, 1896.4609)(502.3756, 594.98944) C32 H61 S \N \N \N \N \N \N \N \N \N 19542 17647 \N 21058 19997 \N \N 9602 11566 \N 2282 497 \N \N \N \N \N \N 4361 \N \N \N 332 \N \N \N \N \N \N 77870 \N \N \N 5.16700 \N \N \N (478.45923, 897.82306)(479.45892, 377.30667)(480.45877, 114.635)(500.4411, 1041.8354)(501.44052, 380.35)(502.44653, 143.51102) C22 H47 N4 O3 20784 10309 18113 23386 21980 24514 19576 17691 22660 18504 21504 19211 19609 21939 14178 4627 3163 3823 8551 \N \N \N \N \N 3133 \N 6429 8193 6324 3714 4513 3375 3943 4201 3493 3498 \N \N \N 3650 2367 3453 3.27501 \N \N \N (416.3746, 1268.3685)(417.37158, 438.31787)(418.3699, 285.96414) 1-Methyl-1,3-cyclohexadiene 25711 14949 27399 13531 15841 \N 15693 12772 18269 21716 22392 20970 23298 22947 \N 26714 26598 30727 43762 59748 16535 15985 17691 20067 19332 17483 20701 30130 22460 49472 56701 26565 24227 23997 25713 16703 \N 14831 38046 10260 8124 \N 1.14400 HMDB31532 \N \N (95.085434, 4548.407)(96.08508, 414.70782) LysoPC(18:2(9Z,12Z)) \N \N \N 18067 21344 19558 \N \N \N \N \N \N \N \N \N 37006 38406 40465 206352 246619 25137 25236 \N \N \N 24517 43784 61813 47231 \N \N 25493 39463 39859 45662 26161 21824 \N 118742 \N \N \N 1.45001 HMDB10386 C04230 \N (520.3393, 4271.9453)(521.33923, 1592.9191)(522.3393, 375.39096)(542.32355, 1208.3323)(543.3273, 600.11475) C41 H85 N2 S 21097 8379 23516 17953 19841 18660 24761 25374 20920 20005 23488 20618 17458 13240 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7.07195 \N \N \N (638.653, 2413.9294)(639.65485, 1129.3086)(640.6438, 355.66248)(641.6417, 41.05) PE(20:5(5Z,8Z,11Z,14Z,17Z)/P-18:1(9Z)) Esi+ 5.40099 21820 8538 19018 \N 39497 39773 15800 14118 16839 16588 \N 16222 17875 17886 12247 109941 155245 153593 \N 18673 4776 111287 132078 169859 201712 191024 164422 7135 147699 241974 \N 263099 224974 229510 \N 260680 \N 1562 14977 194465 206957 209362 5.40099 HMDB09480 C00350 \N (748.5278, 3536.7534)(749.5294, 1748.792)(750.5357, 837.8616)(786.49023, 599.2575)(770.51306, 2613.5486)(771.51416, 1382.8914)(772.52, 753.99817) C52 H85 O P3 S2 \N \N \N 45388 45030 47211 7759 7506 7029 12278 12757 6291 12685 13163 \N 74024 76232 93871 199096 239365 65892 69745 66349 82314 70005 80755 146854 203287 136455 107033 101992 92280 81815 92202 81245 137509 119820 119237 318113 78327 75186 90045 4.87001 \N \N \N (883.53107, 1163.3337)(884.53845, 608.9118)(885.54047, 348.81973)(921.4922, 218.12929)(922.48883, 115.43296)(900.5587, 431.2689)(901.55853, 253.45705)(905.514, 1769.6885)(906.5187, 1050.0813)(907.5256, 608.90625)(908.52844, 111.69191) C17 H3 O7 P4 S3 \N \N 11602 \N 9275 \N \N 46332 41586 15502 \N 16695 \N 10579 6382 \N \N \N \N \N \N \N \N \N \N \N \N \N 3772 \N 2305 \N \N \N \N \N \N 7032 \N \N \N \N 5.75599 \N \N \N (1100.9977, 520.5557)(1101.5675, 393.20502)(1102.5907, 221.9)(539.8062, 1740.1154)(540.8007, 442.57727)(541.81195, 139.73668)(561.7973, 1128.8964)(562.7945, 378.59183) C18 H39 N4 Esi+ 4.698011 23782 \N 23813 \N \N \N 21628 16802 21620 27233 11362 12733 21095 25068 12305 \N \N 3358 37301 32169 \N 4820 3610 \N \N \N 14096 16826 8290 11980 12168 12302 9659 9662 8040 \N \N \N 17703 2608 \N \N 4.69801 \N \N \N (312.3254, 1201.5927)(313.32425, 271.99966)(314.32736, 108.695915) 25-Azacholesterol Esi+ 6.2299666 :5 29347 5392 18026 5377 6314 5427 22397 23567 22248 37661 38553 37564 7576 29798 8602 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.22997 HMDB01028 \N \N (1185.0404, 941.3094)(1186.0438, 805.356)(1187.043, 376.0313) C33 H63 N4 24011 10069 22893 20194 21324 20299 21861 22002 21679 18767 20738 19128 22272 21370 11504 6798 6926 7970 6238 \N \N 6213 6193 6404 6771 6176 7309 8919 7606 \N 6279 5964 6996 7100 8084 6443 5578 6076 6166 6022 6612 7654 6.05298 \N \N \N (516.5122, 1447.3031)(517.51355, 576.5263)(518.50775, 99.620346) Citronellyl acetate 18283 \N 20876 \N 28523 \N \N \N \N 16002 \N 15751 \N \N \N \N 11055 14377 17034 27577 \N \N \N 8838 \N \N \N 19554 14098 20626 22554 14506 \N 9164 11983 \N 12898 \N 75806 17470 \N \N 1.57600 HMDB34844 \N \N (199.16809, 4780.667)(200.17723, 535.81805)(201.1711, 360.0675)(221.14368, 244.41602) C27 H46 P S 22053 6782 20775 25253 24409 20981 20251 23918 22564 17016 21305 24859 20838 18872 11030 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3.29099 \N \N \N (434.31412, 2674.622)(435.3166, 1288.5734) Asimilobin Esi+ 3.1950028 \N \N \N \N 21272 \N \N 18921 \N \N \N \N \N \N \N \N 10553 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 8073 \N 3.19500 HMDB29960 \N \N (290.2378, 611.10504)(290.73886, 193.0175)(291.22906, 868.65)(579.4629, 1014.395)(580.46326, 397.82)(601.45166, 301.53) C20 H48 Cl2 N9 S \N \N \N 21846 \N 18381 \N \N \N \N \N \N \N \N \N 49222 15086 31285 \N \N 48457 29764 \N 69299 \N 30092 \N \N \N \N \N \N \N 39913 \N \N 29457 \N 42117 34045 38776 73632 1.05200 \N \N \N (259.16376, 438.5993)(517.44, 1140.7079)(518.4441, 430.602)(519.44806, 973.844)(520.4731, 389.21613)(521.4915, 1012.42584)(522.32294, 327.73093)(523.31726, 481.50595) 2,4-Dimethyl-2E,4E-hexadienal \N \N 19923 \N \N \N \N \N \N \N 16225 \N 23269 21132 \N \N \N \N \N \N \N \N \N \N \N 16436 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.14201 \N \N LMFA06000121 (125.0949, 2216.02)(126.0946, 136.05)(107.08319, 3657.0078)(108.081276, 266.468) Tridodecylamine Esi+ 6.6289682 21890 6206 28574 34373 39899 33290 14857 16245 14860 24001 16130 9889 17589 15726 9500 \N \N \N \N \N \N \N \N \N \N \N \N \N 10546 \N \N \N \N 4137 5919 \N \N \N \N \N \N 7632 6.62897 HMDB37822 \N \N (522.59515, 1845.9718)(523.59766, 760.43835)(524.5899, 121.28999) PS(P-18:0/16:1(9Z)) 14200 4830 13705 \N \N \N 11548 10563 9889 \N \N \N 47609 45465 24435 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.53695 \N \N LMGP03030035 (746.53436, 3097.91)(747.53644, 1516.71)(748.54047, 473.20886) C34 H54 N3 O3 \N \N \N 23621 20325 11942 21107 \N 25104 \N \N \N 23107 16546 \N \N 5200 \N 12416 \N 5012 4901 6283 12398 11185 \N 15729 \N 15146 \N 17615 \N 10224 \N \N 4811 \N 10772 58559 12913 4773 12295 1.79101 \N \N \N (553.4223, 149.9875)(554.4148, 102.22)(575.40594, 1427.6307)(576.40717, 652.45544) Dehydrocarpaine II 8776 2813 11377 \N 9678 8403 \N 18773 \N 36407 39830 37937 28587 25008 15497 12494 11934 11911 \N 1843 3399 \N \N 8735 8642 7235 9271 9091 9275 7266 8943 \N \N \N \N 9010 6321 10021 21473 \N 7562 \N 3.73101 HMDB30273 \N \N (238.18172, 738.323)(238.68216, 269.1027)(475.37302, 449.32428) C49 H95 N5 O4 P 22023 12164 24585 23293 24334 21967 20541 21939 21547 17986 19309 17913 22258 21254 13193 6396 5645 8041 9521 10561 6706 5169 5934 7305 5757 6656 8068 9169 6817 2930 4225 3651 5985 7206 7536 3948 3952 5082 12498 7111 \N 5627 3.19301 \N \N \N (425.35886, 650.8829)(425.86606, 342.17633)(849.7201, 867.7397)(850.72296, 486.96307)(851.7211, 134.08943) Fenpropimorph 32739 9624 \N \N \N \N \N \N 25779 22208 \N \N 21968 20221 9897 17817 18460 22098 41370 50295 12110 13626 10702 16766 16349 14113 23084 27694 \N 12407 14867 11526 17749 17641 19278 12515 11698 11994 59259 17428 14114 15585 1.02900 HMDB37270 \N \N (607.52795, 1780.8762)(608.02985, 867.0475)(608.5298, 2654.2346)(608.976, 1956.2449)(609.40027, 1388.7828)(609.9122, 517.8573)(610.3912, 471.56998) C14 H25 N8 O18 P4 \N \N \N 20387 \N \N \N \N \N \N \N \N \N \N \N 103973 105916 114110 154972 155448 85992 88556 87044 92352 91359 89165 127506 142919 128927 78228 83587 79993 92384 91260 89781 78988 77276 85951 141700 93697 91629 91608 5.34800 \N \N \N (718.0312, 9890.189)(719.0337, 1632.4564)(720.03406, 164.94923) PE(P-16:0e/0:0) \N \N \N 20557 19978 20716 \N \N \N \N \N \N \N \N \N \N \N \N 34291 43863 8446 6783 7786 5586 \N \N \N 12056 \N 5355 \N \N 4755 \N \N 6133 \N \N 21382 \N \N \N 1.81001 HMDB11152 \N \N (438.2968, 1981.0763)(439.29636, 563.3814)(440.3011, 172.00153)(460.2858, 607.2428)(461.2872, 739.475)(462.28943, 233.225) C44 H73 N14 O2 P2 \N \N \N 35179 35615 \N \N \N \N \N \N 12250 9063 10008 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.47397 \N \N \N (892.5582, 478.486)(893.5626, 279.09)(914.54553, 670.8981) C16 H30 N4 O 22947 7735 21217 25081 23617 21759 19364 \N 20607 16070 21710 24573 \N \N \N \N 13886 \N 15940 27396 \N 10714 \N \N \N 10679 \N 13718 \N \N 6281 \N \N \N \N 8312 \N \N 38823 13410 12613 18527 1.10000 \N \N \N (295.25027, 3993.8162)(296.24942, 913.2696)(333.20667, 1219.6642)(312.27493, 1201.2583) C48 H66 N O S 30310 17455 26077 \N \N \N 24055 13111 8829 7212 41164 28654 \N 20040 8455 \N \N \N \N \N \N \N \N \N 2957 \N \N 2802 \N \N 9554 \N \N \N \N \N \N \N \N \N \N \N 7.28795 \N \N \N (705.5057, 568.396)(706.51044, 421.19287)(722.52435, 1480.7628)(723.52185, 1082.4082)(724.5243, 448.34543)(728.1691, 446.14664)(728.5025, 379.46) Cer(d18:1/19:0) 25057 9867 20691 27634 30098 27464 17343 19874 18807 17404 19511 17715 22440 21121 12376 \N \N \N \N \N \N 3011 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.58296 \N \N LMSP02010032 (580.56775, 822.85065)(581.5681, 421.95667)(582.56714, 171.04935)(562.54553, 275.68802)(602.5452, 1415.4106)(603.53784, 828.7525)(604.5376, 311.58002) C28 H31 N14 P \N \N \N \N \N \N \N \N \N \N \N \N \N \N 20542 \N \N \N \N \N \N 10978 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.36302 \N \N \N (298.13745, 3753.9849)(298.63696, 1451.83)(595.2778, 641.27) C52 H71 N3 O4 20534 16287 21637 \N \N \N 21977 21868 19822 20041 23508 21844 21302 19416 18858 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.22497 \N \N \N (802.55096, 1282.2484)(803.5562, 839.1709) C34 H62 N21 P3 26951 17944 26232 6424 13003 6385 23236 22379 22446 22871 24787 23024 28176 23234 22611 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4.98798 \N \N \N (858.4784, 929.576)(859.4843, 444.58932) Schidigerasaponin C2 19080 13139 19255 23097 23748 21990 22100 21558 22579 20446 22880 22475 21181 20935 15796 3482 4933 3592 3372 7804 3038 4488 4485 3917 5033 4805 4925 6449 5244 5888 4985 5818 4027 5486 \N 4275 4286 4144 4206 5324 \N \N 3.18786 HMDB36251 \N \N (755.42035, 1060.3859)(756.4304, 504.98593)(757.42676, 82.45072) Alanyl-Leucine 27527 27331 39265 11615 12433 7327 \N \N \N 19268 22345 \N \N \N 19188 10122 22036 19931 38518 48554 5176 8298 10608 14985 \N 11168 11027 45614 28411 \N 10391 22622 14855 \N 7533 4467 \N \N 40058 24355 22002 13532 0.60300 HMDB28691 \N \N (443.23026, 1106.935)(444.2334, 325.10422)(445.23608, 348.57477)(203.13683, 881.9804)(204.1395, 182.06845)(205.1353, 58.526)(241.11993, 490.6308)(225.11325, 1708.5881)(226.11003, 143.37834) C18 H42 Cl N12 O17 P2 \N \N \N \N \N \N 20210 19725 \N 21980 \N \N 21049 \N \N \N \N \N \N 46315 8475 \N \N 5587 \N 2287 \N \N \N \N \N \N \N 10246 \N 1154 \N \N 44866 \N \N \N 1.01700 \N \N \N (398.60498, 3587.292)(399.10773, 411.69275)(399.60663, 1069.886) C8 H13 Cl N8 28729 7956 26015 \N \N 8436 17654 20625 15613 21189 20826 16782 31265 26157 28632 \N 4527 8571 14119 20801 3546 3835 3485 5811 \N 3934 \N 13514 8265 5455 7211 6355 \N 7857 10255 3657 4869 2559 32418 5886 6234 6250 1.13600 \N \N \N (257.10388, 2631.5938)(258.10526, 460.37527)(259.09195, 871.3212)(279.09283, 1531.9293)(280.0954, 289.7705) C30 H65 N4 20453 8943 22086 21932 22097 21765 21417 21354 20839 21346 21607 20160 24688 29408 13380 \N \N \N 6451 2167 \N 2170 \N 2367 1907 \N 6723 7395 6249 \N 1845 1893 4394 3711 4037 \N \N \N 16083 2618 2438 2395 9.00286 \N \N \N (482.52756, 1415.1552)(483.53067, 478.7325)(484.52338, 78.697784) C11 H15 N O28 P4 S2 29071 \N \N \N 13305 13058 24177 \N \N \N \N \N 28910 \N 16073 6973 \N 8125 \N \N \N 10587 \N 7321 6560 \N 24128 \N 23845 15426 \N \N 11672 \N \N 9982 \N 11896 50860 \N 12554 12589 1.01601 \N \N \N (399.4164, 3277.662)(399.91718, 350.1805)(400.4218, 463.7732) C8 H22 N3 O S \N \N \N \N 28997 31818 \N 1650 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2.51699 \N \N \N (209.15694, 825.2233)(226.18329, 3415.5334)(227.1862, 747.84)(228.1905, 1445.6167) C56 H96 N17 O4 P3 \N \N \N \N \N \N \N \N \N \N \N \N 20700 \N 20946 \N 3509 \N 72843 \N 12147 13118 11554 2336 2159 2285 35614 47922 \N 23278 \N \N \N 10931 10569 9684 8190 9614 65465 14867 13753 \N 0.99801 \N \N \N (582.85956, 5384.9067)(583.3605, 4058.068)(583.8626, 1625.1697) C51 H89 N3 O3 12911 7171 14629 \N \N \N 30414 31230 28693 \N \N \N \N \N \N \N 6236 \N \N \N \N \N \N \N 5116 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.75996 \N \N \N (792.70056, 1558.39)(793.70294, 863.48865)(794.68756, 292.08) C7 H20 N7 O9 P3 S4 10314 3925 10328 30759 29431 32108 15883 \N 16626 \N 15766 6350 36338 34058 30361 10427 10930 12292 50890 23150 7564 7118 7384 5118 5565 5111 26168 37650 26642 14537 16138 22165 14807 \N \N 11127 10156 11516 29997 10446 10238 \N 2.07801 \N \N \N (284.47784, 3172.3813)(284.9796, 92.04272)(285.48105, 567.7852) CPA(18:0/0:0) 16396 8628 17604 27411 \N 22273 28028 29030 31445 23138 22539 18779 \N 18283 8983 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2.46399 HMDB07004 \N \N (211.13988, 1291.1093)(211.64355, 339.43768)(421.27646, 702.4467)(422.2756, 170.46727)(438.2975, 780.4801) > limit Esi+ 6.2320004 \N \N \N \N \N 21041 \N \N \N \N \N \N \N \N \N 52119 \N 59694 130936 164012 \N \N \N 48132 \N 47062 89424 103292 92577 \N \N \N \N \N \N \N \N \N 164861 \N \N \N 6.23200 \N \N \N (1544.1449, 694.79504)(1544.6486, 332.42)(1545.1425, 504.49)(1545.6412, 335.05)(1566.1294, 969.34454)(1566.6078, 502.66272)(1567.1289, 1089.7327)(1567.6133, 470.41818) C13 H29 N3 O4 24757 15153 21313 22304 21394 22695 22982 23035 24912 19720 18016 19787 19802 23064 16759 14041 12341 12087 15384 18777 5789 4421 7386 10369 12066 10482 14108 21355 16343 15924 25151 16267 11426 9779 11791 7660 7549 7838 44403 16921 17557 17927 1.58800 \N \N \N (600.4662, 1595.9034)(601.4653, 572.18567)(292.22614, 330.319) Dehydrocarpaine II Esi+ 5.0289793 19814 3064 20225 \N \N 21550 27736 27358 25021 24615 26643 24594 24229 19072 10304 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.02898 HMDB30273 \N \N (1424.0619, 859.1162)(1424.5598, 1085.3231)(1425.0616, 975.6754)(1425.5616, 572.84314)(1426.0219, 361.94083) C49 H79 N S2 17947 5907 8733 \N \N \N 2668 12288 12581 32587 28506 32660 38929 45474 15411 90519 124413 122222 315878 425448 84154 84965 73881 81128 123219 102911 196090 244632 208104 102234 115970 100305 90085 98014 90794 101497 83755 95109 441827 97917 91053 114230 5.89698 \N \N \N (744.91394, 3307.6743)(745.91644, 1652.2354)(746.5669, 4577.976)(747.5692, 2310.194)(767.5436, 1115.5311)(768.5532, 1930.445)(769.5583, 1071.4685)(770.5675, 612.31287)(771.5715, 279.08572) C24 H45 N11 31233 12742 30450 46044 45887 45752 \N \N \N 6462 6931 6431 8585 9622 3825 616 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4.09199 \N \N \N (488.39212, 2376.48)(489.3986, 811.6854)(490.4111, 546.105) 27-Norcholestanehexol 34540 14999 35166 19566 19317 17421 19116 18917 19191 17918 16098 16488 27239 25640 16092 5361 5132 4335 20641 27851 4591 4109 4748 16240 17138 14802 9451 12424 9950 56336 60002 13507 8257 10205 9088 8191 7268 9461 19841 8303 8346 8877 2.66501 HMDB02157 \N \N (455.33307, 2675.7188)(456.33585, 791.5409)(493.2839, 629.34076)(494.28748, 148.4623) C59 H11 N3 O17 P S \N \N \N \N \N \N \N \N \N 33143 35323 33984 11149 10544 2975 11968 11844 14465 \N 576 \N \N \N \N 2124 2007 2359 4829 2365 3308 4189 \N \N \N \N 2739 1945 2382 29102 \N \N \N 3.73002 \N \N \N (1096.9619, 1317.8699)(1097.9653, 994.06104)(1098.9689, 392.45215)(1099.9684, 187.16777) Capsiamide Esi+ 2.3320198 \N \N \N \N 6442 \N \N \N \N \N \N 35945 \N \N \N \N \N \N 15173 34064 \N \N \N \N \N \N 3828 \N 4486 \N \N \N \N \N 4309 \N \N 2443 8343 \N \N \N 2.33202 HMDB40940 C17515 \N (270.27963, 1074.1855)(271.27588, 143.86665)(287.3097, 682.64667)(292.25143, 361.59857) Anandamide (20:l, n-9) 32778 15370 32678 29938 21423 29174 30679 23317 30982 6004 20745 5882 14127 20319 4873 13069 13822 15814 25628 30539 12467 13572 13487 14890 14658 \N 19784 \N 18384 10096 11390 9547 \N 15434 \N 10222 12044 13355 33721 17470 15692 \N 3.19201 \N \N LMFA08040010 (354.3364, 2820.619)(355.33694, 876.5709)(356.3376, 262.51025)(376.3267, 203.49742) C5 H2 Cl2 O2 P3 S4 \N \N \N \N \N \N \N \N \N \N 21239 \N \N \N \N 87841 91335 90592 91789 \N 93991 96338 89957 77916 98323 94665 86159 109962 105248 93700 106059 105196 85693 93369 94257 97601 93811 88935 82144 83808 98699 95180 5.42501 \N \N \N (770.512, 4036.1917)(385.75397, 2257.6382)(386.757, 253.87189) C43 H62 O3 S2 \N \N 21541 23979 23605 21182 \N 20395 \N 19349 21953 21036 \N 20221 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 39312 \N \N \N 3.18500 \N \N \N (691.41956, 2015.376)(692.4253, 957.48895)(693.43884, 675.72)(673.4188, 527.44) C26 H31 N6 O25 P 31060 4059 29823 13280 13732 12107 27124 28546 26932 26345 27908 26751 24979 24976 5553 \N \N \N 3152 3636 \N \N \N \N \N \N 1983 2562 1939 \N 918 \N \N 1106 \N 811 \N \N 5278 1066 \N \N 1.33200 \N \N \N (859.11475, 2070.7222)(860.1184, 616.20844)(861.1229, 193.43143) PE(14:0/18:1(9Z)) \N \N \N 38833 39273 37059 \N \N \N 11380 8556 11085 12825 13534 \N 101851 104722 113624 249241 277895 104087 109056 106033 112171 114934 112230 196289 237357 196581 96245 104855 103089 108699 107186 111056 80744 77193 84307 227845 109556 109937 108022 5.21301 HMDB08828 C00350 \N (690.5066, 6036.089)(691.5085, 2579.1082)(692.5119, 784.6711)(693.5119, 184.57417)(712.4895, 2492.3599)(713.4889, 1255.2692)(714.4991, 462.8629) C8 H18 O5 24564 3523 \N \N \N \N 31498 \N \N 43152 \N \N \N 5544 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 63036 \N \N \N \N 24305 \N \N \N 41462 \N \N 0.40300 \N \N \N (195.1204, 1135.6475)(196.12003, 78.54199)(233.07634, 1399.7823)(212.14716, 412.51834)(217.10416, 5043.3965)(218.10922, 350.33752) C41 H85 N4 O P S \N \N \N \N \N \N \N \N \N 31298 30939 30870 15400 14561 6892 18278 18262 18766 1369 3630 \N \N \N 5669 4651 4741 6527 8084 7129 7002 6965 3525 \N 1330 \N 6509 6026 6770 32079 \N 2036 \N 3.73002 \N \N \N (357.31674, 1528.8638)(357.81726, 723.168)(358.31592, 279.07663) C19 H32 N O2 \N \N \N \N 22465 \N 19536 \N 17105 \N \N \N 27539 \N \N \N \N \N \N \N 2974 \N 3605 \N \N \N \N \N 7181 \N \N \N \N \N \N \N \N \N \N \N \N \N 1.69600 \N \N \N (307.25146, 1013.0543)(308.2519, 379.8714)(289.24548, 810.35754)(324.2925, 700.03)(329.24048, 1192.6143) C20 H41 S2 13580 7284 14392 34733 33718 34154 19719 22318 24020 20871 22033 \N 21680 24374 10524 \N \N \N \N \N \N \N \N \N \N \N 2387 \N \N 1668 \N \N \N \N \N \N \N 1523 \N 2943 \N \N 1.54100 \N \N \N (346.27237, 1882.0452)(347.26505, 469.53552)(348.27084, 346.73108) C52 H6 O3 P3 2064 \N \N 45757 46668 47565 16196 15671 16028 \N 2197 2912 \N \N \N \N \N 2983 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 8.27201 \N \N \N (771.96027, 2868.5972)(772.9653, 1651.793)(773.9662, 491.63898) C10 H16 N O3 S 27948 679 436 26537 28375 17645 26739 100762 18420 2421 14808 22646 10607 11186 16145 61198 11468 10126 71859 23622 6902 11673 53146 \N 4712 14822 58385 20619 17880 10964 61706 23775 104763 7231 41144 15971 6087 37863 25176 9735 29790 18844 0.78600 \N \N \N (461.25916, 236.41333)(116.04946, 3581.019)(116.548874, 609.7554)(231.09222, 1783.0061)(232.09612, 154.09229)(233.09138, 111.2242) C44 H75 N8 O2 P3 17212 \N 15107 \N \N \N \N 12154 12011 \N 33580 \N 29755 29906 23870 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.82600 \N \N \N (841.53064, 761.5637)(842.53235, 474.32874) C33 H62 O4 15828 7864 15630 20657 19891 20232 41488 42046 38902 22573 22895 23438 12712 12927 9028 21041 21395 21442 12506 7835 12335 12670 11237 19943 19194 18026 12888 12640 11015 9243 9775 9283 12369 13422 12835 16853 15759 18223 13317 13681 12001 11590 5.10200 \N \N \N (523.47144, 1571.7795)(524.475, 584.7335)(525.47675, 139.90892) C52 H93 N9 O 34301 8290 30312 \N \N \N \N 2892 \N 31197 33694 31964 \N 1297 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 16420 17586 \N \N \N \N \N \N \N \N \N 7292 8.24189 \N \N \N (860.76, 627.13635)(861.75824, 415.49277)(862.76276, 150.4191) C43 H49 N18 O29 P4 S4 \N \N \N \N \N \N \N \N \N \N \N \N 21767 \N \N 56014 123818 29739 90820 135840 40645 119742 44087 115667 84768 45729 42781 85444 88028 49971 127297 52565 63588 51142 52224 136911 136379 71913 159730 44721 119051 115049 5.30000 \N \N \N (767.5413, 2545.37)(768.045, 1033.2228)(768.5406, 1182.3195)(769.0417, 221.02963)(769.5261, 373.39474)(1534.0795, 1999.7579)(1535.0825, 1986.6698)(1536.0831, 1128.2037)(1537.075, 535.9501)(778.5355, 4326.0366)(779.0379, 2557.3777)(779.5382, 2136.0989)(780.04205, 523.5248) Esi+ 5.343006 \N \N \N \N \N \N \N \N \N \N \N \N \N 21802 \N 45649 \N 41882 50995 54501 38138 35443 \N 38008 \N \N 55325 45071 45294 31268 30062 \N \N 36123 \N 31122 \N \N \N 32288 39148 \N 5.34301 \N \N \N (728.8462, 2589.3735)(729.3451, 670.8188)(729.85205, 1498.9835)(730.35004, 497.83643)(730.85254, 431.3721)(731.3641, 279.94003) C45 H12 N4 O3 S2 \N \N \N \N 39105 47624 \N \N 10153 9729 \N \N \N 2416 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.25096 \N \N \N (721.0421, 2811.916)(722.0557, 1464.498)(723.04675, 1026.7341)(743.03467, 1234.9575) C36 H53 N3 O3 18648 6518 16698 \N \N 913 19316 19277 17930 33481 35930 34837 31666 31761 17526 \N \N \N 11203 14266 \N \N \N \N \N \N 4373 \N 3445 2200 3427 2248 \N \N 1984 \N 1458 1196 4444 \N 450 \N 4.43099 \N \N \N (576.4156, 1958.1433)(577.4178, 766.8192)(578.42346, 254.65463) C42 H87 P2 S3 38409 15866 36740 \N \N \N 5105 \N 6149 33911 32288 29307 9123 12451 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7.30994 \N \N \N (750.5536, 1046.677)(751.5586, 541.425)(752.5427, 315.84125) C40 H79 N4 O3 23600 10239 21205 24816 27759 26421 26213 24072 26234 21168 21354 20075 20089 21503 14438 1531 \N 1243 \N \N 1529 \N 1378 2091 1653 \N 2268 1512 2078 \N \N \N \N \N \N \N \N \N \N 2121 \N \N 6.04898 \N \N \N (664.62213, 1105.0864)(665.62744, 560.4088)(666.6283, 256.35455)(681.64484, 220.934)(686.6126, 429.99432) C52 O12 P S2 29997 15335 35555 \N \N \N 4123 \N \N 28867 29731 32092 \N \N 699 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 8.59095 \N \N \N (911.8649, 435.02)(912.863, 277.515)(913.8481, 164.93333) C34 H55 N2 O4 S 26256 \N 26205 20858 18769 20326 16785 16398 18801 20485 20783 19975 29370 31753 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 0.95400 \N \N \N (588.3971, 2035.0493)(589.3977, 860.357)(590.3883, 295.54233) C30 H40 N3 S 29009 4397 24089 31432 30888 30961 17854 19187 17723 22261 23741 24309 \N \N 11057 24447 23882 30447 72011 105258 20262 20769 21307 20074 22573 22028 35631 51837 37296 25117 31394 25485 25570 25100 27615 21174 19348 \N 119380 23250 25262 23569 2.19701 \N \N \N (475.29382, 2000.1254)(476.2989, 642.0285)(477.28827, 477.75787)(492.3222, 887.8905)(493.3239, 442.9523)(494.32376, 122.01455)(497.28326, 950.4551)(498.28888, 366.41788)(499.27927, 129.49385) PE(18:1(9Z)/18:3(9Z,12Z,15Z)) Esi+ 4.9620175 \N \N \N 27771 27067 30412 \N \N \N \N \N \N \N 3125 \N \N \N \N 34538 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4.96202 HMDB09062 C00350 \N (740.525, 2108.42)(741.52893, 1176.26)(742.5352, 563.692)(762.51697, 488.11002)(763.5116, 218.36) Psychotridine \N \N \N \N 35806 11994 \N \N \N \N \N \N \N 18483 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2821 \N \N \N \N \N \N \N \N \N \N 3425 5.95596 \N C09233 \N (863.5339, 839.90204)(864.5303, 707.7521)(865.5343, 392.56598)(880.55, 359.082) N-tert-Butyloxycarbonyl-deacetyl-leupeptin \N \N 25216 \N \N 13843 26287 26732 \N \N 21601 20513 \N 20841 \N 9187 6054 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 14221 \N \N \N 3.19503 \N C11604 \N (485.35547, 1338.9929)(486.3466, 742.235)(487.35532, 549.26105)(467.36087, 380.06332)(502.3693, 310.80777) 2,4-Undecadienal 10844 4790 3648 14425 102718 8545 11758 7904 3997 5803 7606 14059 127352 5459 3318 2592 46927 58920 118243 171831 29720 3159 33162 32586 37729 37661 64322 99076 66385 67409 75378 60702 46997 43651 55201 44102 42020 45425 220725 40147 42347 44782 1.34962 HMDB31359 \N \N (371.22897, 296.6681)(167.1398, 89.065)(149.13069, 13909.546)(150.1333, 873.9611) C8 H20 N7 O5 26445 16478 29686 \N 18665 18825 \N \N 24038 17324 \N \N 26811 26894 16895 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 0.99199 \N \N \N (295.16705, 1693.073)(296.16602, 145.16444)(297.1685, 350.25284)(278.24234, 665.22253)(312.1859, 172.61801)(317.14124, 2723.7112)(318.1448, 260.723) Alpha-linolenyl carnitine Esi+ 3.1800215 \N \N \N \N \N \N \N \N 10056 \N \N \N \N 53872 2909 18460 18920 19329 30572 41558 13059 \N 15632 15029 15194 17002 21369 25580 20487 \N \N 22661 15492 16252 17673 15350 15138 \N 35641 17281 15839 16508 3.18002 HMDB06319 \N \N (422.32742, 2433.5452)(423.32812, 911.46655)(424.32852, 143.16121) Kinetin-7-N-glucoside \N \N \N 22315 \N \N \N \N \N \N \N \N \N \N \N 13175 13115 12131 17839 9746 \N \N \N \N \N \N 20856 19772 18202 9246 9740 11278 \N 11966 11383 12913 13742 14840 18758 \N \N \N 5.45400 HMDB12243 \N \N (1170.3458, 455.08218)(1170.8422, 678.4556)(1171.3505, 486.47055)(1171.8414, 388.91614)(1172.3154, 182.9994) C39 H90 Cl N19 O29 P4 \N \N \N \N \N 17925 \N 23159 \N 31652 \N \N \N \N 16629 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.19099 \N \N \N (724.7446, 3464.37)(725.2372, 583.945)(725.74713, 780.3175)(746.72894, 301.69998)(747.2226, 90.58)(747.7343, 118.47) C56 H59 N2 13423 \N \N 13354 \N \N 32288 33836 32275 \N 21229 \N \N 10064 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.06402 \N \N \N (380.7437, 1262.2)(381.2438, 986.8429)(381.74332, 405.2729)(760.50934, 499.9467) C24 H39 N11 28253 20586 21880 12070 26825 7226 2315 \N 10648 21672 66448 30913 22311 20273 21755 15786 2887 \N 6355 11365 \N 6593 \N 46400 \N \N \N \N \N \N \N \N \N \N \N \N \N 13165 7783 \N \N \N 3.72300 \N \N \N (482.35278, 1547.3423)(483.3622, 739.306)(520.32227, 117.12333)(499.37283, 2407.5408)(500.3765, 931.89453) C36 H65 N8 O2 P2 Esi+ 6.0859785 24263 18822 22763 \N \N \N 25058 23725 23252 21368 23129 22179 22494 20325 21094 \N \N 2305 6399 8248 \N 2302 \N \N \N \N \N 3871 3363 4792 \N \N \N \N 2338 1841 \N \N 3261 2140 \N \N 6.08598 \N \N \N (704.47766, 1385.7782)(705.48004, 642.9313) C49 H26 N26 O28 P2 \N \N \N 21382 22576 23265 \N \N \N \N \N \N \N \N \N 124322 121841 153225 290105 284210 102111 95016 97244 105531 105992 108014 225001 246753 224092 109183 108300 106764 117244 114481 127602 102721 104560 110352 271616 99033 103176 102728 5.46100 \N \N \N (745.04895, 1433.5337)(1489.0957, 5152.1714)(1490.101, 2664.3894)(1491.1011, 1264.5062)(1492.1039, 987.9634)(1511.0848, 1511.0754)(1512.0917, 2297.2805)(1513.0945, 1366.3624) C40 H67 N O P S 20754 17781 22411 23267 20987 22005 21953 23101 22525 24798 21383 22382 24207 25532 23220 \N 9213 3483 \N 4215 4531 4883 \N 5548 9339 9522 12420 14558 13019 11761 16983 9944 \N 8760 3935 \N \N \N 45234 12344 12313 11428 1.70200 \N \N \N (641.4719, 88.97438)(658.50757, 794.2886)(659.5076, 281.81567)(663.4592, 628.34375)(664.45874, 287.37204)(665.45575, 91.86851) 25-Azacholesterol Esi+ 6.2299666 29347 5392 29232 5377 6314 5427 22397 23567 22248 37661 38553 37564 32127 29798 11601 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.22997 HMDB01028 \N \N (1185.0405, 870.7193)(1186.0441, 747.58075)(1187.0432, 340.74136)(1188.0356, 128.75833) C26 H58 N3 P S 24365 25931 22908 \N \N \N 22751 21290 25395 21261 19545 21674 20724 20091 23406 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.65997 \N \N \N (476.25168, 941.52)(476.41632, 1084.335)(492.43265, 1321.5559)(493.43274, 734.73663)(497.39658, 1146.3976)(498.3999, 425.3175)(499.38074, 864.67413) C23 H52 N3 O S3 \N 19086 \N \N \N \N \N 23627 24880 \N \N \N 24358 24519 18292 31226 25271 31092 37716 54983 23528 30183 28655 30838 31561 35986 27372 34472 34499 \N 22854 32862 27018 33905 29440 25428 23506 24905 16172 36863 31905 31580 3.21001 \N \N \N (242.17256, 945.3484)(242.67223, 368.03088)(243.16353, 240.01031)(483.34485, 1033.0281)(484.33734, 687.1571)(485.341, 790.83856)(486.33832, 525.914)(487.33685, 441.9125)(500.37308, 783.25397) C23 H47 N8 O2 \N 5909 \N 30930 30752 \N 26321 \N \N 24728 25430 25767 \N 28165 4433 22090 \N \N 1335 53928 1770 14321 \N \N \N 1332 16307 2476 18305 28677 31579 27842 1188 \N 2315 \N 1318 10407 76272 2437 \N 24895 1.67400 \N \N \N (468.38965, 3153.8152)(469.39203, 890.10986) C36 H65 N8 O2 P2 24439 19697 23105 \N \N \N 25058 23657 23385 21334 23606 21765 22494 20468 21108 \N \N 2305 6399 8248 \N \N \N \N \N \N \N 3871 3363 4792 \N \N \N \N \N 1954 \N \N 3261 2140 \N \N 6.07797 \N \N \N (704.47754, 1473.2042)(705.48083, 675.84235) C42 H66 N O5 P 23604 15770 22372 \N \N \N 40839 38938 39751 16890 17917 16427 13765 11942 12601 17471 19047 16805 8703 4497 15253 15376 13914 20521 18042 16338 14050 10534 12052 9589 9808 11239 16505 15763 12805 15374 14361 17486 8136 17672 14345 14430 5.76899 \N \N \N (696.47534, 1517.3928)(697.4766, 689.50964)(698.48737, 206.75737) C29 H50 N4 O2 S 17149 5125 17125 40478 38759 36661 19965 19882 20925 19810 20580 19571 25790 25748 11287 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2.81899 \N \N \N (519.37067, 3097.9475)(520.3795, 1129.1614)(521.3863, 330.39383) C19 H46 Cl2 N9 S 29576 12029 27104 21873 27971 \N 22834 29918 16880 15152 23276 \N 26390 18279 \N 25022 36539 33157 32972 21857 20928 \N \N \N 29956 39674 30144 26882 67426 \N 10353 31008 49418 \N \N 32768 28384 18740 \N 36225 18207 18988 1.04359 \N \N \N (252.15663, 2376.2686)(252.65446, 886.49255)(253.15431, 2126.8564)(503.3868, 706.6395)(504.30542, 276.1795)(485.28842, 297.6512)(520.3184, 288.859) Tridemorph \N \N \N \N \N \N \N \N 23637 24893 24586 23466 \N 16607 \N 4494 \N \N 40930 50449 9042 \N 8754 \N 4858 \N 19346 23630 19301 10913 12182 10948 \N 11020 13310 \N 3466 \N 20052 5004 \N \N 3.49502 HMDB31810 C11285 \N (298.30902, 2817.324)(299.30743, 628.6404)(300.29984, 143.82155)(320.2857, 750.9233)(321.28726, 160.185) C30 H60 N6 P2 17824 22668 19851 36223 21917 22212 21989 34780 21636 26219 16955 14610 19659 19688 23601 14907 15887 18044 21869 31671 6515 5718 4985 14480 17561 14087 20176 28675 20627 24549 31490 22492 16411 16947 18917 14176 9404 9728 56682 22018 23017 22077 2.06501 \N \N \N (567.4385, 215.07396)(568.4419, 81.27056)(584.47253, 1404.2656)(585.47394, 493.37143)(586.4708, 99.37612)(589.42487, 1191.5315)(590.4259, 430.01376)(591.42596, 89.04613) C24 H53 N4 Esi+ 7.5269294 7973 52794 8876 4523 4203 4180 131276 6650 4098 7427 7473 8700 3954 8121 80274 \N 17435 \N 101237 107247 24325 25669 25354 20331 \N \N 60263 3071 57049 32250 \N 30469 33839 32017 \N 11234 11558 13948 5174 28600 27737 27271 7.52693 \N \N \N (398.43396, 3967.1316)(399.4366, 1171.462) PC(16:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z)) Esi+ 5.0250087 \N \N 14801 \N \N \N \N \N 11656 32982 25291 27892 \N \N 24053 57420 52674 61885 291136 430527 39977 40626 44220 46363 53066 50294 122436 221298 133865 57677 62939 57657 63006 37542 67784 43099 42942 51426 633256 50983 49250 54323 5.02501 HMDB08017 C00157 \N (778.5356, 6519.6133)(779.53735, 3068.6821)(780.5523, 8103.162)(781.55646, 3788.4124)(800.52435, 103.200005)(801.50494, 718.01666) C20 H43 N Esi+ 1.2700012 \N 8373 \N 30891 30144 30970 \N \N \N \N \N \N \N \N 13818 \N \N \N \N \N \N \N \N \N \N \N 4225 5370 3938 \N \N \N 5341 6543 7547 \N \N \N 47159 4206 4119 4081 1.27000 \N \N \N (298.34543, 2660.261)(299.34766, 652.0793)(300.3406, 198.40666) C9 H21 N Esi+ 0.44800195 \N \N \N 21720 25073 21777 \N \N \N \N \N \N \N \N \N 4518 7351 8574 4236 8210 5330 5787 6127 7220 7828 9272 6181 11032 7113 9022 8510 7681 5998 5754 7355 \N 5555 7776 79504 7010 17114 12252 0.44800 \N \N \N (144.17389, 2509.0544)(145.17465, 268.03104)(182.18816, 376.77) C51 H101 N O 26896 \N 23558 21901 17856 15242 \N \N \N \N 26187 \N 30874 \N 20428 \N \N \N \N \N \N 1587 \N \N \N \N \N \N 2047 \N \N \N 5086 \N \N \N \N 1322 \N \N \N 1686 6.18698 \N \N \N (744.806, 414.36728)(745.81683, 264.87332)(726.7892, 1505.8914)(727.7916, 957.7022)(728.78925, 374.6467) C40 H83 N Esi+ 7.34295 12463 \N 42166 \N \N \N \N \N 23497 5722 15209 9142 37657 37147 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7.34295 \N \N \N (578.6542, 1178.1338)(579.65533, 538.29) Tridecanoylglycine 28841 14836 \N 26568 25055 30013 19316 22297 19753 24912 22334 24980 20374 24202 16843 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 0.82100 HMDB13317 \N \N (272.22202, 3235.193)(273.22098, 651.0714)(254.17152, 360.69077) Tridemorph Esi+ 3.0300112 \N \N 19970 18560 20909 16837 26517 25523 25634 26907 26640 29412 26444 23404 11662 \N \N \N 25962 34754 4664 5410 3826 \N 4027 4093 11678 15121 13148 5787 6804 7238 \N 7143 6740 \N 3612 \N 18083 3567 \N 3910 3.03001 HMDB31810 C11285 \N (298.30972, 2067.5544)(299.30634, 492.70935)(300.29385, 287.11502)(320.28885, 512.238)(321.28845, 87.94847) C9 H23 Cl N7 O \N 17556 29708 16682 14320 15322 23138 21484 19460 20740 33445 38922 21651 32500 17170 58606 70992 70956 71676 99591 \N \N 24617 55926 47875 39024 55254 48456 13736 74205 71705 31504 41852 50136 36393 38879 41499 24154 60903 40979 \N \N 0.97073 \N \N \N (561.3314, 683.0065)(562.3339, 282.79187)(563.33765, 516.205)(583.32623, 241.493)(141.08678, 445.2885)(281.17294, 3880.065)(282.17743, 656.8568)(283.16788, 1129.7697)(263.1734, 268.985)(303.15604, 81.48501) C31 H43 N4 O2 P 20983 9308 23863 \N \N \N 18910 17130 25200 39622 28660 36230 12488 21541 \N \N \N \N \N 2666 24847 \N \N \N \N \N 2897 2672 \N 7540 \N \N \N 3891 \N \N \N \N \N \N 1140 \N 1.36800 \N \N \N (535.3195, 1385.8721)(536.32184, 501.625)(515.2949, 220.20667) C22 H42 N5 O S2 16156 4229 15923 \N 51752 54189 14765 13428 15653 25760 27224 27171 21844 24099 11035 2941 4909 8388 23652 29643 4115 4830 \N 2396 \N \N 19098 14366 17797 11088 7795 7024 9595 \N 5843 \N 4385 5901 20373 \N 3982 4351 2.90526 \N \N \N (457.28925, 1134.0984)(458.2955, 416.38342)(459.28925, 307.93)(474.31906, 591.0947)(479.33157, 821.5571)(480.27664, 239.46352)(481.26636, 225.1832) C55 H30 N25 O20 P4 9637 2298 10082 16817 16458 16438 58135 59281 59385 18730 19167 19416 16308 17913 8213 \N \N \N \N 7596 \N \N \N \N \N \N \N 3498 \N 6620 8062 7288 \N \N 2859 4447 \N 2978 19433 \N \N \N 3.57299 \N \N \N (743.06024, 174.976)(743.5576, 205.28125)(751.5688, 430.15955)(752.0755, 323.05524)(752.5759, 212.35901)(754.05096, 579.9232)(754.5513, 506.15866)(755.05426, 178.92361)(755.54, 89.861115) TG(16:0/20:3(5Z,8Z,11Z)/14:1(9Z)) \N \N 4037 61523 60738 61770 11947 10730 11999 3739 4817 \N \N \N 1092 9383 10358 9068 \N \N \N \N \N \N \N \N \N \N \N 4029 5506 2855 2848 3149 2654 \N \N \N \N \N \N \N 9.10692 HMDB44170 \N \N (827.7112, 1175.4321)(828.71545, 638.8479)(829.72144, 226.79062)(830.7266, 189.52998) C9 H21 N \N \N \N 21720 26372 21717 \N \N \N \N \N \N \N \N \N 4517 7351 8574 4801 11207 5330 5600 6127 9658 7828 9390 6563 10874 7113 8703 8510 7473 5998 5883 7205 6752 5555 7818 79504 7597 17114 12175 0.44700 \N \N \N (144.17389, 2399.4878)(145.17471, 253.76399)(182.18794, 302.97446) C38 H79 N Esi+ 7.5929694 23661 \N 26900 21541 22208 21755 15646 16711 10865 33670 31083 31885 27042 26201 17657 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7.59297 \N \N \N (550.6252, 1881.3193)(551.62665, 797.2785)(552.61914, 88.92556) C11 H26 N10 O \N \N \N 22562 19576 21226 \N 23658 \N 27557 22323 25006 24436 23943 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.97300 \N \N \N (315.2362, 2140.4521)(316.23898, 357.65887)(332.26074, 2145.63)(333.27557, 1028.77) C12 H30 N6 21908 \N \N 30139 \N 30237 \N 21169 \N 24049 24890 26117 21072 21915 12536 \N 23310 24422 \N \N \N \N 19531 20191 \N \N 32821 \N 31438 28714 \N \N \N \N \N 20763 \N \N \N \N \N \N 2.47001 \N \N \N (259.2593, 448.94748)(276.28702, 524.6895)(277.2855, 97.863335)(281.24277, 3478.4585) Androstenedione \N 9674 \N 39107 50333 \N \N 15663 18708 19311 18011 \N 19022 21027 \N 18969 \N \N 48675 33980 13765 \N 13358 16722 \N 27795 38910 18729 38592 17433 24090 \N \N \N \N \N \N 14339 67047 \N \N \N 0.97800 HMDB00053 C00280 \N (287.197, 2503.2307)(288.2023, 784.7062)(289.1899, 268.61877)(269.18073, 1208.207)(304.2258, 231.29857)(309.18622, 1882.7513)(310.18872, 545.12836)(311.1908, 1685.0471) C46 H91 N O3 18554 4937 19413 \N \N \N 39065 39481 38137 17012 17688 16614 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 9.40304 \N \N \N (706.7085, 1879.1088)(707.71136, 1001.2267)(708.7141, 345.75555) C57 H95 N9 O2 P 23701 8226 24017 26134 26442 26411 25582 26360 26530 26450 27065 26214 22872 23164 12396 9503 9898 10875 20450 26097 6808 7351 6484 8650 9105 8608 11434 15659 12650 12582 13817 13180 9429 9039 9583 7871 7201 7675 20447 9791 9819 9897 3.18501 \N \N \N (969.7419, 1743.6786)(970.74506, 1122.1371)(971.74554, 401.50497)(991.71643, 210.80351)(992.723, 120.99325) C55 H43 Cl3 N19 O30 P \N \N \N 21761 21287 27450 \N \N \N \N \N \N \N \N \N \N \N 7071 \N \N \N \N \N \N \N \N 2740 \N 10604 4202 \N \N \N \N 7045 \N \N \N \N \N \N \N 5.42100 \N \N \N (793.5686, 2189.3499)(1586.1001, 545.40753)(1587.1016, 576.9199)(1588.0951, 471.19745)(1589.0803, 336.115) C55 H98 N12 S2 \N \N \N \N \N \N 7855 7995 8533 \N \N \N 47034 46306 23727 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.36799 \N \N \N (991.7566, 1172.985)(992.7566, 889.3034)(993.7593, 382.30832)(994.7547, 157.98)(1013.73535, 986.6883)(1014.73785, 782.48)(1015.7378, 318.2383)(1016.7427, 170.17665) 5-Oxo-6-trans-leukotriene B4 Esi+ 2.0670052 33020 12275 32508 16996 17374 19586 28671 25283 27400 23327 26188 \N 27827 26170 13794 11532 11860 17046 41335 60117 8599 6887 7401 10239 7469 7003 17119 27690 \N \N \N 12077 9720 8631 14249 9448 7546 9461 58689 \N 10467 10100 2.06701 HMDB12824 \N \N (335.22552, 2367.5452)(336.23322, 511.76227)(373.18237, 88.27555)(357.20523, 1923.3296)(358.21326, 439.17325)(359.20102, 308.18488) C29 H52 O3 S2 19052 10227 19373 34179 32094 28738 29292 30674 27124 \N \N \N 20689 20332 12081 6514 6530 6219 13121 14170 6482 7694 6602 13239 15323 14617 9367 10804 10276 31005 34967 14800 7600 8076 7725 9315 7709 10588 12446 8889 6928 7293 2.93501 \N \N \N (257.17548, 2214.2776)(257.67676, 937.23376)(258.1763, 552.17804) 13'-Carboxy-alpha-tocopherol 18003 20242 21921 \N 25140 22887 \N 30653 29546 \N 27093 22320 23732 21373 21006 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4.66299 HMDB12555 \N \N (461.36423, 912.67334)(462.3715, 325.1058) PE(22:4(7Z,10Z,13Z,16Z)/P-18:0) Esi+ 6.48198 7854 \N 6258 55546 44644 41283 \N \N \N 20891 13957 15933 20817 22633 10660 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1954 \N \N \N \N \N \N \N \N \N 6.48198 HMDB09610 C00350 \N (780.58844, 1092.8535)(781.58984, 651.8045)(802.5735, 977.70825)(803.5762, 535.27264) TG(24:1(15Z)/24:1(15Z)/24:1(15Z)) 33253 9217 33957 \N 25708 \N 28076 \N 26852 24774 24896 25869 22566 19919 10301 17881 19395 20511 41025 46479 11487 12889 11650 16121 15820 14062 21420 30005 22726 11518 14048 11135 18198 18568 19482 11713 11698 \N 55206 16793 \N 16053 1.03000 HMDB52141 \N \N (607.492, 1661.4066)(607.99, 822.28503)(608.49023, 2790.0635)(608.9401, 2097.961)(609.4025, 1427.5582)(609.9125, 549.04877)(610.39325, 516.03) C58 H25 N11 O12 P4 S 27207 13144 26844 27941 26775 26124 25063 26118 24763 21365 23765 23951 25309 23588 15202 13163 12170 12313 16588 18777 10786 11176 10473 13865 12765 11947 16069 16457 15314 7799 8582 9684 12902 12792 11219 8703 8880 11133 22434 13421 12329 11980 3.29901 \N \N \N (612.5249, 1766.5677)(613.02594, 1357.8456)(613.525, 708.3996)(614.02856, 160.27734) C49 H81 N O S2 24243 8941 24107 41130 37879 \N 22445 23014 22178 22995 22278 22535 26254 17764 18533 4465 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3385 \N \N \N \N \N \N \N \N 5.02424 \N \N \N (764.5841, 1827.2413)(765.58704, 1043.242)(766.58, 552.28314) C44 H44 N4 O25 P3 S4 \N \N \N \N \N \N 33723 35166 \N 13314 13379 \N \N \N \N \N \N \N \N 5734 3423 \N \N \N \N \N \N \N \N \N \N \N 5079 \N \N 9392 9844 \N \N 5095 \N \N 2.46700 \N \N \N (625.5267, 1819.8639)(626.04425, 1002.371)(626.524, 864.08124) C23 H45 Cl \N \N \N 23945 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5093 \N \N \N \N 2.81201 \N \N \N (357.325, 1262.58)(358.3273, 339.55)(359.319, 440.9)(379.2833, 1940.67) Cer(d18:1/14:0) \N \N \N 23857 25606 23534 26625 22947 21139 \N \N \N \N \N \N 9660 8415 10687 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 8006 7044 \N 7100 \N \N \N 5.13500 HMDB11773 C13916 \N (510.48264, 1430.535)(511.48666, 533.3233)(512.4865, 85.80401)(492.4679, 499.65915)(493.46866, 295.82333)(532.46027, 1099.5201)(533.45825, 550.8078) C21 H46 N3 S2 32597 10548 36011 \N \N \N 23450 25580 24959 22825 22032 24170 30370 26525 9003 17681 \N 7727 19770 26305 4987 11611 4558 18280 18059 \N 7976 13965 10930 57080 60265 12857 7112 11056 7522 7859 8447 12860 21342 16563 6764 8653 2.06101 \N \N \N (405.31406, 345.00696)(406.31976, 105.33618)(387.30618, 271.5325)(388.30515, 139.36635)(422.3462, 370.64676)(423.34293, 94.2623)(427.30328, 1567.4373)(428.3037, 361.4924)(429.299, 112.69781) Pandamine \N \N \N \N \N \N \N \N \N \N \N 26144 \N 21954 \N \N \N \N 42081 55545 \N 7437 6991 \N \N \N 15069 19267 \N 11308 \N 10969 8196 7923 7769 \N 6490 \N \N \N \N \N 3.55303 \N C10012 \N (553.33997, 2177.6987)(554.3529, 831.40424)(555.35333, 500.53247) Esi+ 5.0469785 22439 6280 22191 16109 16186 17823 39284 38811 39980 29594 29563 29016 21922 20702 11698 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.04698 \N \N \N (1057.2539, 637.1566)(1057.7543, 837.6907)(1058.2523, 575.28)(1058.7458, 413.51505)(1059.2391, 151.65358)(1068.2444, 425.90274)(1068.7444, 587.2199)(1069.2479, 336.55267)(1069.7396, 187.79199) LysoPC(16:1(9Z)) Esi+ 1.3620045 \N \N \N 40780 40382 39567 \N \N \N 11540 12296 12674 \N \N 11607 37243 37443 45220 315492 \N 22719 \N \N \N \N \N 42871 \N 49536 24456 24317 21665 \N \N 31802 21900 21612 21021 \N \N \N \N 1.36200 HMDB10383 C04230 \N (494.32263, 3735.007)(495.32104, 1136.4302)(517.3614, 1592.976)(518.19604, 638.5388)(518.3125, 785.98) C45 H69 N16 \N \N 3855 \N 58853 \N \N \N \N \N \N \N 9699 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.68892 \N \N \N (834.59674, 836.37994)(835.5996, 459.04333)(836.5934, 148.64499)(856.5656, 678.5867)(857.572, 353.27335) Kalkitoxin \N 24860 20296 33915 \N 34624 26783 24509 27856 \N 16990 \N \N 21816 9888 16474 \N \N 13107 \N \N \N \N 23898 27414 \N \N 14034 \N 39557 42216 \N 12194 \N \N \N 12952 \N 29375 \N \N \N 2.48000 \N \N \N (184.14882, 144.48555)(367.2801, 2647.5945)(368.279, 604.502)(369.28098, 605.37994)(349.26996, 865.41003) Esi+ 5.344991 \N \N \N \N \N 24299 \N \N \N \N \N \N \N \N \N 114480 124177 115334 146735 146148 95155 98921 91270 116274 \N \N \N 145609 \N 76845 82682 93493 101125 \N \N \N 89150 109346 130185 117152 98411 94815 5.34499 \N \N \N (728.74945, 6363.4434)(729.25635, 988.5075)(729.7531, 2732.02)(730.25635, 496.63998)(730.76074, 644.918) C37 H79 N7 O2 S3 38889 \N 36923 \N \N \N 5064 \N 4667 34459 33538 29146 \N 12214 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7.31000 \N \N \N (750.5541, 1110.8063)(751.5584, 575.4363)(752.5461, 326.66837) C30 H63 S 26522 \N 26920 \N \N \N 17169 18689 19251 30318 29465 28537 28023 28527 14678 \N \N \N 9501 11495 \N \N \N \N \N \N \N \N 5571 \N \N \N \N \N \N \N \N \N 12056 \N \N \N 7.25799 \N \N \N (456.47247, 2898.1611)(457.4741, 994.7346)(458.46606, 281.40927) C6 H7 N6 24180 26028 26502 \N 21169 \N \N \N \N \N \N 26571 \N 21986 \N \N \N \N \N \N \N \N 13586 \N \N \N \N \N \N \N 19149 \N \N \N \N \N \N \N \N \N \N \N 1.19600 \N \N \N (164.07947, 3221.9998)(165.08514, 365.00125)(146.07286, 204.10999) Bassic acid 25303 9041 25003 8561 7590 7905 24944 26041 24439 38329 42543 39451 39292 31980 17471 \N \N \N 34743 46533 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 17316 \N \N 2831 3.85699 HMDB34526 \N \N (1011.6152, 660.1133)(1012.61957, 413.50998)(1013.6245, 118.80499)(487.33676, 1617.4725)(488.3456, 802.2575)(489.33817, 310.76)(525.3027, 178.05069)(509.31555, 970.8472)(510.32086, 312.8111)(511.32263, 234.10599) C37 H77 N2 S 26833 19825 25644 18394 18659 17897 29963 32295 28520 29136 31287 29735 21786 19789 18601 3613 4193 5069 4398 6116 4691 4703 5094 \N 4181 3066 5203 5735 5064 10005 10344 9409 5016 4891 5857 4147 3532 4222 \N 3155 3437 3955 6.07498 \N \N \N (582.5912, 1372.0852)(583.59406, 572.4285)(584.58936, 188.42809) C59 H23 N13 O11 P2 S2 49301 15926 47831 26490 25937 24808 16552 17416 14673 16444 19709 17753 37372 23734 14857 496 \N \N \N \N \N 688 366 3994 3592 3775 \N \N 1286 26188 28829 2608 1679 1324 1465 1322 \N 1610 1809 1333 1143 \N 7.17394 \N \N \N (1216.063, 1863.5198)(1217.066, 1540.7085)(1218.0706, 747.8897)(1219.072, 332.02103) C43 H65 N O P2 22540 7876 23286 24391 22331 23219 27200 26522 27206 27804 28414 28280 32490 30380 16881 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2.10599 \N \N \N (674.4623, 2105.452)(675.4653, 993.7547)(676.46625, 288.78668) C5 H12 N6 Esi+ 0.74500036 51028 7094 57434 15243 19199 19323 30913 9368 41856 4778 20074 9681 39934 32814 10333 8501 \N 12998 \N 35727 \N \N 11493 \N 4489 \N 26570 \N 4279 \N \N \N 15250 9148 16434 4450 \N \N 9737 16561 \N \N 0.74500 \N \N \N (157.11824, 1053.4214)(158.11911, 88.84926)(139.10905, 799.5109)(140.10686, 96.53066)(174.14682, 708.16)(179.10059, 377.5029) C5 H12 N6 39289 3046 46009 13554 \N \N 41469 30734 43782 4417 11585 8871 40362 26857 10018 \N 2878 \N 97108 \N \N \N 12814 12588 3689 3186 \N 41010 \N \N \N 11071 16009 3336 1946 11135 \N 2519 92205 16204 14335 5981 0.73100 \N \N \N (157.11868, 1074.0752)(158.12102, 87.13787)(139.1088, 822.9084)(140.10635, 130.77538)(174.14711, 982.4069)(179.09392, 368.2562) C34 H73 N4 Esi+ 9.758866 26389 9579 24321 29558 29320 25793 25789 25718 24000 22185 23906 24315 33142 31168 14335 \N \N \N \N \N \N \N 285 \N \N \N 7019 6776 6500 \N \N \N 2721 \N \N \N \N \N 14323 \N \N \N 9.75887 \N \N \N (538.5906, 1045.3458)(539.59314, 404.9981) PE(P-16:0/18:2(9Z,12Z)) 7521 \N 5032 78040 77280 78161 5955 6988 5631 13249 13389 12760 16633 15450 8920 34611 33332 33982 71461 79434 30462 30612 28624 43412 41958 41057 52798 53269 50110 45181 46579 48587 63628 66348 63671 46293 45590 48233 118882 53006 51974 50333 5.67800 HMDB11343 \N \N (700.5277, 3070.2244)(701.52966, 1393.4359)(702.52966, 428.8402)(722.51874, 1598.6652)(723.5129, 715.38995) C25 H53 N11 O3 26189 16795 25598 27099 23029 27039 25713 26012 26525 19302 22814 22514 31242 31420 18477 13197 16687 18334 19916 26004 5671 5656 5543 10649 11511 13660 16694 21611 14903 21671 26873 21076 9702 12166 11075 7700 9458 9592 62935 19434 18231 20586 1.61800 \N \N \N (556.44086, 2199.4333)(557.4403, 735.1896) C34 H73 N4 26389 9450 24911 29558 29282 25783 25789 25718 23862 22185 23906 24340 33142 31168 14335 \N \N \N \N \N \N \N 285 \N \N \N 7132 6776 6500 \N \N \N 2721 \N \N \N \N \N 14323 \N \N \N 9.75887 \N \N \N (538.5906, 1045.3458)(539.59314, 404.9981) C43 H85 O2 S \N \N \N 26653 25591 21822 \N \N \N \N \N \N \N \N \N 60654 60745 54014 52254 49205 38685 40830 53733 66312 40627 58830 62212 54180 36356 70691 108669 66476 48239 38497 32438 40193 37350 38925 38207 38592 37900 42472 7.19894 \N \N \N (666.6389, 1495.9182)(667.64124, 741.05273)(668.6331, 330.40268)(683.6504, 73.64)(688.6193, 2027.2601) Trihydroxycoprostanoic acid 36659 9493 32477 \N \N \N \N 19268 22382 27265 26021 25500 \N 23530 \N 42365 \N 47801 93530 124273 22114 21815 23255 32363 30032 31557 47180 55597 49068 \N 97941 60555 35691 35807 34376 32680 31812 39688 121564 23861 24194 24817 1.12900 HMDB02163 \N \N (465.35345, 7074.792)(466.35596, 2095.591)(467.35397, 255.9013)(503.3091, 592.251)(504.30963, 234.40402) C17 H2 Cl2 O8 P3 S3 30372 4044 31101 38626 36377 39993 24115 23677 27079 19566 19352 19124 26412 24471 7116 6604 6769 10109 39968 64616 5095 5106 4751 6319 6901 5683 12026 23610 13216 3566 3640 3505 7008 6948 7679 3245 3130 3748 101590 7643 6990 7482 3.29801 \N \N \N (593.7581, 3061.9998)(594.7624, 1294.6366)(595.7672, 313.9584)(631.71326, 225.62025) C34 H68 N3 O3 33903 3946 32079 34325 38416 30635 27136 30068 23171 18338 19810 20768 26286 27008 5894 6413 7528 8785 20827 27943 5266 5147 5249 6230 6976 7257 9461 16319 9989 4199 5766 3694 6355 6324 7016 3703 3691 4057 44507 6561 6953 6680 3.27001 \N \N \N (567.5339, 1663.7319)(568.5363, 680.7643)(569.5376, 199.94534)(549.51495, 258.41537) C21 H11 Cl N7 O28 P4 S5 \N 8610 34322 36645 38112 \N 11150 11050 11366 34484 35815 33647 22271 19987 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7.29495 \N \N \N (564.84766, 2133.4268)(565.34753, 187.53084)(565.8521, 1003.1883) Elaidic acid 19444 \N 18961 32645 26050 32492 \N \N 17178 \N 33862 \N 28253 23638 15590 28952 \N 36077 \N 80177 26710 28620 \N 23247 \N 26051 38167 50336 \N 12799 20592 24243 27830 26705 \N \N 21783 \N 122372 27046 \N 24385 2.94001 HMDB00573 C00712 \N (565.5133, 454.69)(283.26254, 2470.582)(265.24765, 291.27252)(266.25177, 60.350716)(300.2886, 944.0386)(301.289, 267.013)(305.24338, 1664.3629)(306.24918, 187.41925) C35 H58 N6 O S2 \N 14491 \N 29001 28581 27178 \N 32835 \N \N \N \N \N 26698 15301 16508 17693 18469 \N \N 14619 14983 16166 14380 15551 16156 19059 20402 17120 13682 16689 14414 15489 15919 17188 15754 14170 16078 \N 15432 17801 16166 1.03100 \N \N \N (643.43164, 1192.3525)(681.3803, 1003.4665)(682.3913, 585.1307)(683.3911, 468.8668)(665.4011, 1921.7156)(666.4059, 918.8723)(667.39716, 465.45422) C60 H48 Cl3 N19 O7 P2 S5 \N \N \N 24897 \N \N \N \N \N \N \N \N \N \N \N \N \N \N 129657 138930 \N 50244 \N \N 59292 \N \N \N \N \N \N 50790 \N \N \N \N 44887 \N 103441 \N \N \N 5.45501 \N \N \N (737.13855, 277.70145)(737.56366, 524.995)(1473.0712, 1395.1887)(1474.0768, 1826.9976)(1495.0593, 725.62756) C46 H70 Cl O8 28432 20628 30699 \N \N \N 25460 26624 24768 24018 24547 23344 25764 22109 22609 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4.98398 \N \N \N (786.48193, 1130.4424)(787.48663, 521.9408)(788.4866, 536.70667) C28 H36 N2 O Esi+ 3.2869885 22898 \N \N 29539 28978 \N \N 23387 \N 21899 \N \N \N 22935 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3.28699 \N \N \N (417.28232, 577.9616)(434.31534, 2625.1333)(435.31906, 1253.6417) PA(P-20:0/21:0) 6839 \N 6301 6356 6358 5494 \N 5355 \N 59691 60758 60113 33800 32167 16246 21893 22084 24391 \N 5550 \N \N 1216 6988 8063 8036 8636 13857 9854 11332 11946 5464 \N \N \N 9409 \N 9794 33797 3269 3878 3701 3.73101 \N \N LMGP10030081 (759.6273, 1747.042)(760.63, 925.0066)(761.6305, 261.476)(762.632, 124.08429)(781.62665, 278.73227) C37 H70 N4 O P 23785 10072 21613 17430 16967 15862 44260 40407 42665 26519 30075 28654 20092 20897 15202 17303 20436 22812 15766 8849 15595 14168 13878 15909 19037 18860 14777 17233 14578 12565 13535 10099 10771 17746 17831 17306 \N 18128 19924 11121 15145 14191 5.76399 \N \N \N (618.53546, 2104.6638)(619.5379, 881.60297)(620.543, 246.28073) C13 H7 Cl N7 O15 P2 S5 \N \N \N 10348 \N 39635 \N \N \N \N \N \N \N \N \N 190662 184082 215791 593028 728773 117801 140299 134793 180255 189620 169278 368232 485284 371261 189875 190572 213506 234336 248182 259615 204727 198607 206853 835684 181783 190889 199905 5.64800 \N \N \N (1533.5873, 213.24742)(758.802, 11692.4795)(759.8068, 5556.282)(780.78784, 3675.9573) PE(18:1(11Z)/18:2(9Z,12Z)) \N \N \N 24958 25139 24741 27117 \N \N \N 26143 25283 21699 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.25400 HMDB09027 C00350 \N (1506.0475, 2026.9814)(1506.5543, 336.34283)(1507.0497, 1909.7244)(1507.5627, 240.28)(1508.0586, 984.95703) 1alpha,25-dihydroxy-11alpha-phenylvitamin D3 / 1alpha,25-dihydroxy-11alpha-phenylcholecalciferol 14763 \N 13878 12790 12257 15364 \N 6699 \N 43261 45763 47229 33066 33972 22116 22983 21790 20011 \N 5670 3747 \N \N 9886 13819 9950 12331 14833 12738 11727 13091 8411 \N \N \N 12286 10860 14853 25134 \N 5113 7886 3.73201 \N \N LMST03020528 (247.18591, 817.2056)(247.68913, 290.95975)(248.18256, 182.82832)(493.3667, 367.5046)(238.18152, 919.0243)(238.68198, 340.29126) C13 H25 N9 O8 P3 30688 \N 31667 \N \N \N 26552 25342 23690 30468 33153 31705 9957 8178 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 0.38600 \N \N \N (529.11145, 8867.955)(530.1151, 1759.9441) C38 H80 N3 O5 P S2 4941 \N \N 61986 62060 57787 \N \N \N 7060 5820 7115 13122 \N 6422 14788 22078 58776 76651 54111 17895 14329 40791 36468 16168 42152 24338 32661 50591 11334 5108 16735 10948 30158 34821 37038 34269 36849 138387 11611 27298 47833 4.70901 \N \N \N (754.5346, 1484.0178)(755.5364, 607.53644)(756.54333, 311.43948)(776.52045, 420.3811)(777.52484, 239.32906)(778.53345, 875.6596) C34 H69 N O 32893 9989 28604 16098 16685 16655 25602 29325 31274 31976 32564 34761 33045 26027 12563 \N \N \N 19249 12860 4182 3960 \N \N \N \N 8038 11919 9705 11175 11870 11736 5182 5798 \N \N 1102 \N 12171 \N \N \N 7.22394 \N \N \N (508.54657, 1310.7919)(509.5469, 527.6739)(510.5381, 164.6005)(530.5237, 592.4996)(531.5228, 238.87207)(532.51904, 133.73706) C31 O24 P2 S 27590 \N 38659 \N \N \N \N \N \N 24676 27209 32428 \N 860 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 316 \N \N \N \N \N \N \N \N \N \N 8.59189 \N \N \N (850.8049, 623.57715)(851.80237, 207.66858) C28 H36 N2 O 29497 \N 30482 27914 25973 22268 28909 27116 25605 19313 25030 26340 29853 21864 13884 4780 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3.28801 \N \N \N (417.28177, 576.70874)(434.3132, 2311.72)(435.31708, 1111.6687) > limit Esi+ 4.993002 \N \N \N 23833 25388 24050 \N \N \N \N \N \N \N 28403 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4.99300 \N \N \N (1515.0215, 1760.5325)(1515.5233, 353.925)(1516.0193, 1602.0701)(1516.5278, 230.75)(1517.0186, 877.7626) 8,9-dihydroxy stearic acid \N \N \N \N \N \N \N \N \N 38253 \N 12602 \N \N \N \N \N \N 17862 \N \N \N \N \N \N 13345 \N 23169 15714 \N 61672 \N 9983 \N \N \N \N \N \N \N \N 11586 1.91700 \N \N LMFA02000141 (633.4456, 378.69885)(317.2616, 768.0489)(318.26147, 276.92798)(319.25336, 281.244)(299.254, 453.8375)(334.2924, 369.41223)(339.2471, 1554.8121)(340.25162, 328.95667) C60 H110 N14 O2 P4 S 29416 12947 29458 9641 7887 8647 36475 33963 32634 31703 32312 30405 35662 31270 19896 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 400 \N \N \N \N 5.28298 \N \N \N (1215.7676, 1615.0212)(1216.7709, 1315.6644)(1217.7737, 623.0382)(1218.7736, 216.69667) C29 H22 N2 S2 23691 15373 25711 39347 36926 40987 11011 30536 36547 9371 19944 23051 22349 28274 21301 8960 11184 14335 17160 24244 6923 5816 8426 12438 10737 11805 12865 13978 11621 9857 14582 11586 10171 12360 12046 12703 10758 11724 27072 9272 8817 7842 1.69900 \N \N \N (463.13254, 498.60687)(480.15894, 213.09404)(485.11246, 1740.5154)(486.11398, 767.2792)(487.11197, 537.4321) C18 H42 N5 29146 10447 28871 26195 22891 23779 31914 33099 30112 29393 31095 29795 22925 23947 11378 7737 8107 8856 22057 27562 5091 5109 5722 7109 7240 7558 12536 15782 12109 8643 9769 9252 6884 7264 7527 6082 5891 6616 21119 5787 5875 6446 2.85601 \N \N \N (329.35156, 2308.523)(330.35245, 527.7583) C41 H73 N8 O4 P2 17285 \N \N 27469 22528 24528 29833 29526 30458 28038 29059 26543 25805 24360 18264 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.25000 \N \N \N (804.53186, 2354.191)(805.5237, 1497.4838)(826.50323, 1237.231)(827.5211, 694.328) C22 H47 N4 22708 \N 22637 9781 \N \N 38472 30702 31597 30146 31528 \N 26985 23083 15214 \N 2022 3947 41086 51507 8428 10789 \N 6263 6089 5168 20854 28101 20791 11642 14281 11931 12428 12098 10193 \N \N \N 22661 5732 \N 6289 4.75601 \N \N \N (368.38876, 2084.9453)(369.38428, 570.5543)(370.37885, 157.86807)(390.3645, 190.93571)(391.36584, 62.320995) C15 H37 Cl N7 O \N 19098 18482 22930 \N 21058 \N \N 47010 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2.47996 \N \N \N (367.28143, 2789.02)(368.27896, 662.93396)(369.2866, 812.762)(349.27112, 858.62195) C39 H79 N22 P2 28302 22741 28125 20233 20144 20535 27723 29604 26390 \N 28725 26403 28670 27006 25503 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.16897 \N \N \N (918.6415, 2470.6406)(919.63434, 1136.0144) C49 H74 N2 O12 \N \N \N 69612 48660 49019 \N 4828 \N 14114 8705 14989 6744 15661 \N 41297 39605 62288 142770 156800 49076 39714 38960 57826 54959 61668 66916 131854 101351 49572 73471 4504 47958 50880 47694 113777 66358 77125 20522 48200 41301 43343 4.86601 \N \N \N (883.531, 1184.8536)(884.5372, 607.08453)(885.53845, 232.1407)(921.49115, 226.78178)(900.5586, 478.9339)(905.57196, 1996.0181)(906.576, 1069.3336)(907.52515, 596.86707)(908.52826, 202.41634) Rhazidigenine Nb-oxide 33914 5798 34367 \N \N \N 28099 28852 27658 30897 37351 34632 21812 20760 5681 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 0.38600 HMDB30263 \N \N (315.2034, 5838.2715)(316.2064, 1387.2733)(317.20612, 393.00833) C22 H46 N13 O Esi+ 1.7890098 \N \N \N \N 25997 25707 \N \N \N \N \N \N \N \N \N 8864 10251 10275 5727 10867 6902 7394 8307 10346 11485 11022 10703 14532 12288 10174 15407 10543 8892 8949 9465 9385 8420 8792 14961 9996 10188 10314 1.78901 \N \N \N (509.40863, 290.4848)(526.4301, 1058.9183)(527.4273, 316.13998) C44 H59 O4 26226 9461 26102 22960 22281 22304 28903 30281 29371 28712 29042 29303 34236 32071 16814 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.50497 \N \N \N (652.4485, 2772.1458)(653.4528, 1298.288)(654.45886, 326.52798) MG(15:0/0:0/0:0) Esi+ 1.9140127 \N \N 9191 \N \N \N \N \N \N \N \N \N \N 42629 \N \N \N \N 20101 \N \N \N \N \N \N \N \N \N \N 31148 43402 \N \N \N \N \N \N \N \N \N \N \N 1.91401 HMDB11563 \N \N (317.26547, 1248.176)(318.26733, 305.88004)(319.25983, 302.9025)(299.25208, 780.796)(334.2914, 787.4267)(339.24908, 2354.342)(340.25192, 409.128) Nalbuphine \N 17984 \N \N \N 30265 \N \N \N \N \N \N \N \N 29619 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.25299 HMDB14982 C07251 \N (358.20288, 2050.6533)(359.1986, 96.44)(340.19006, 1750.8833)(341.2052, 684.17004) Esi+ 4.8660107 25466 \N 25915 \N \N \N 11637 \N 11491 37895 37689 33238 32784 29694 13865 \N 8660 11191 39668 31772 11126 10754 10251 7117 7370 7819 25599 34902 25483 15757 16426 15496 14796 13249 15355 8877 8934 \N 53202 15159 15308 15929 4.86601 \N \N \N (452.51758, 1500.0807)(453.51422, 514.2583) Esi+ 6.254966 11114 902 11598 37183 35929 36945 34302 33466 37259 30419 32989 29344 25586 22895 9599 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.25497 \N \N \N (1113.4377, 551.6493)(1113.9132, 683.65784)(1114.4143, 409.28073)(1114.8113, 235.184)(1135.2836, 645.6726)(1135.7847, 901.34406)(1136.2878, 586.9906)(1136.7906, 351.62857)(1124.3596, 778.81805)(1124.8595, 1000.7907)(1125.3295, 704.75494)(1125.7954, 438.68) C33 H67 N O 30528 10335 32876 28174 29513 27994 24439 28709 27076 26034 24085 27635 31392 30311 13707 4241 \N 4833 7653 4131 4583 4907 3391 5036 5980 4261 5679 6721 6648 4448 3908 4275 \N 5017 4945 3248 2791 2842 14897 5740 5642 6255 7.00395 \N \N \N (494.53046, 1083.9111)(495.5314, 381.35565)(496.5251, 131.39085)(516.5095, 605.4413)(517.50525, 224.75699) C26 H57 Cl3 N6 O2 31437 12643 \N 23641 27091 24495 31803 27168 33517 31657 28598 \N 28268 23885 16258 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.40999 \N \N \N (591.3672, 1009.08234)(592.3704, 451.60535)(593.3726, 686.9723)(594.37476, 335.47998)(595.36115, 619.34235)(596.36224, 218.99924)(597.3561, 419.45392) C27 H56 N2 O S 35458 12811 32843 \N \N \N 30826 30007 31140 20725 22623 19674 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.06096 \N \N \N (457.41803, 3199.6267)(458.42145, 1249.5522)(459.419, 296.4089)(479.40005, 452.72556)(480.4081, 192.72572) Homodolicholide 39572 16790 39145 51339 48545 49013 \N \N \N \N 9061 8014 12336 8498 6561 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4.09100 HMDB33907 \N \N (493.3503, 3025.2666)(494.35828, 929.0945)(495.3585, 274.73) 3-Methylcyclopentadecanone 22806 11396 28544 \N \N 60929 20431 21091 25346 24451 25653 \N 29251 29019 16455 \N 6317 8341 18161 25141 7286 6085 6516 14416 16084 17557 10468 13743 10086 70539 72263 16706 9447 9210 9076 10463 7896 9999 21444 8169 8647 8812 2.26901 HMDB34181 \N \N (239.23587, 3095.9468)(240.23802, 568.70966)(256.2612, 1050.9543) C15 H31 N15 15323 6304 13014 \N 9319 11183 \N \N \N 45654 49080 47746 33059 34220 24533 18616 \N \N 7176 10334 \N \N \N \N \N 11216 13751 16982 14879 \N \N 9597 \N \N 5368 12848 \N \N 34400 \N 7133 \N 3.72600 \N \N \N (212.15608, 106.651665)(422.29547, 2317.3274)(423.29733, 555.084)(424.29993, 93.59895)(444.38196, 319.77234) Colchicine \N 23933 \N \N \N \N \N \N \N \N \N \N \N 28791 \N \N \N \N \N \N \N \N 7120 6646 8090 8350 \N \N \N \N 7268 \N \N \N \N \N 6774 \N \N \N \N \N 1.36100 HMDB15466 C07592 \N (422.1536, 1604.2849)(423.16818, 577.70624)(424.1774, 153.535)(404.1422, 435.95627) C20 H47 N7 32109 11691 31454 8210 9216 9252 26220 25275 25187 43640 43475 44111 35096 34367 16992 6210 6335 7494 39392 52905 6960 8006 6435 4014 3531 2823 17106 22116 15592 10286 10462 10449 8368 9018 8591 5269 5406 5827 29113 7293 6992 7073 4.83200 \N \N \N (386.39798, 2293.1262)(387.39914, 641.07855)(388.3911, 159.27162) C33 H50 N O P4 30155 12090 29368 35943 35079 35525 21043 20797 23651 23517 23033 22754 32672 32788 18054 20582 20776 23410 30513 38235 5344 4799 \N 10296 9941 10430 18663 24396 19225 14131 17945 15202 13638 14052 13949 11140 10746 13046 46190 11183 10450 11529 1.30000 \N \N \N (601.292, 5130.8623)(602.296, 1808.8427)(603.3042, 257.15564) C32 H58 N5 41264 18119 41124 \N \N \N 24635 23421 24495 20238 23031 21556 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.43897 \N \N \N (513.4763, 2231.86)(514.47974, 929.70776)(515.47626, 278.54443)(535.4585, 752.51996)(536.4651, 348.3189) C40 H72 N O S 29597 18861 27546 25757 25260 25292 29073 28727 28277 27121 26833 26242 29951 27266 21021 8330 9212 11196 7401 3819 8357 8813 10054 8997 9540 8650 9104 10111 9313 8905 9178 8277 9575 9600 9339 8404 8946 8443 5057 9099 9489 10062 6.05298 \N \N \N (615.5417, 1475.075)(616.54364, 685.5788)(617.54193, 206.30171) Probucol 28453 \N \N \N \N \N 24728 26237 \N \N \N \N \N \N \N 42177 26037 32204 52937 63365 51265 29643 37053 78659 60453 58844 41602 34576 \N 48423 74682 \N 34911 \N 56234 65592 19858 37707 65892 41451 76543 70746 1.11001 HMDB15537 C07373 \N (259.16595, 508.69632)(517.30743, 1112.0717)(518.30884, 385.21115)(519.3159, 950.3907)(520.3187, 379.9831)(521.32776, 1082.3068)(522.3272, 404.35284)(523.3194, 488.08252) C56 H101 N2 O3 \N \N \N 40649 41054 41921 11600 11672 12033 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 9.51512 \N \N \N (850.78687, 1919.4332)(851.7905, 1199.0017)(852.7988, 616.6734)(853.8006, 273.71) C59 H70 N O P \N \N \N 29848 33157 29584 \N \N 13386 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.89895 \N \N \N (840.525, 1152.6575)(841.5311, 841.0075)(842.54224, 251.63) 4,4'-Diapo-zeta-carotene \N \N \N \N \N \N \N 27214 \N 26537 \N 27693 25520 25891 \N \N \N \N \N \N \N \N \N 6617 \N \N \N 12218 \N \N 9420 6111 \N \N \N 3171 \N \N \N \N \N 9299 2.58900 \N C19841 LMPR01070142 (405.34952, 388.8291)(422.37863, 628.9054)(423.37772, 186.79272)(427.33435, 1707.5372)(428.3537, 412.24) C41 H72 N4 O4 P3 Esi+ 6.0659757 11511 30276 33860 \N \N \N 35857 34921 12976 29070 31825 28898 31345 9105 29473 21382 22101 22234 \N \N 23916 23740 24507 \N \N \N \N \N \N 20658 \N 20610 19305 20542 18971 20746 20621 23238 \N 24720 24281 22566 6.06598 \N \N \N (778.4823, 2737.8494)(779.4864, 1298.7301)(780.4987, 268.4375) C34 H43 O 31714 \N \N \N \N \N 28447 26011 \N \N 27917 23358 \N 22164 \N \N \N \N \N 17297 \N \N \N \N \N \N \N 16153 12363 \N \N \N \N \N \N \N \N \N \N \N \N \N 3.19104 \N \N \N (468.33875, 1132.5457)(469.344, 555.38)(485.35568, 1510.7434)(486.3457, 835.75) C57 H85 N7 O S 29658 25684 29835 22790 22725 21623 30506 30914 28248 25255 27204 25475 28034 25061 26035 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.06297 \N \N \N (916.6624, 1899.0581)(917.66345, 1315.5347)(918.66046, 555.1061) C25 H53 N4 \N 14473 43271 4523 3971 3140 26015 26763 \N 43447 52600 48168 \N \N \N 2578 2550 \N \N \N \N 511 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2770 1940 \N 3.14499 \N \N \N (410.4351, 1441.5579)(411.43372, 473.0207)(412.4355, 258.708) 16-HDoHE \N \N \N 25176 \N 23208 28089 28822 27942 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2.47299 HMDB60047 \N \N (345.2401, 4457.302)(346.25104, 1177.3561)(347.24734, 711.03) 17beta-Methylestra-1,3,5(10)-trien-3-ol 21069 \N 25959 37060 36081 32611 26622 30398 25523 \N \N 19083 25266 31911 8215 \N \N 6589 11697 18659 \N 14817 \N \N \N \N 6663 \N \N 6049 \N \N \N \N \N \N \N 3483 44556 \N 5798 \N 2.06201 \N C15020 \N (271.2057, 1679.992)(272.20972, 329.64383)(253.21208, 333.53568)(288.24173, 770.52997)(293.2017, 245.8843) 1b-Hydroxycholic acid 26434 \N 28411 \N \N 25212 \N 29193 28475 26654 27003 24337 \N \N 24695 44056 43099 \N 34545 30301 35383 44277 33675 36250 42931 31710 40236 50956 36444 31628 32985 30833 37118 40433 36080 33210 34094 42477 35130 42635 38284 22572 3.19859 HMDB00307 \N \N (213.14886, 1499.5603)(213.65158, 296.7183)(214.15091, 161.09)(425.28598, 1568.5902)(426.28787, 816.30084)(427.29684, 822.1533)(429.29987, 60.64)(409.30188, 288.66534) C52 H73 N2 O S 8993 \N 10521 35246 34306 30628 \N \N \N \N 40695 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 13397 \N \N \N \N \N \N \N \N 5514 \N \N \N \N 6.59298 \N \N \N (774.55096, 1525.6963)(775.5488, 995.4771)(776.5646, 492.35715)(812.5677, 58.89)(796.72424, 866.3381)(797.53156, 888.27) 3-Epidemissidine 34099 11824 32117 22430 21831 21033 19337 19424 19002 38586 40323 40768 32652 33799 15596 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.65596 HMDB32023 \N \N (1199.0568, 1434.1772)(1200.06, 1280.7821)(1201.0636, 570.46936)(1202.0642, 160.11333) C47 H57 Cl2 N13 O29 P4 S3 \N \N \N 71109 51521 47840 \N \N \N 4152 \N 4082 5081 4637 \N 75645 65496 68884 85547 53445 59100 72952 50611 69133 63980 52908 103572 82424 70986 52655 51732 51218 82437 \N 74079 70112 66347 79332 63867 73498 59333 68644 5.45600 \N \N \N (779.5435, 2543.669)(780.0456, 2232.1355)(780.5509, 11662.115)(781.048, 894.47943)(1580.0767, 344.83548) C49 H7 N O15 P2 S3 9727 \N 9284 48588 50449 45853 43277 46952 44311 18504 20767 18308 7991 9651 4075 17031 17778 18102 4797 7435 4767 4916 5066 16473 16846 16060 3315 4316 \N 753 \N \N 6340 7499 7271 13708 12571 15230 9035 6884 6282 5855 2.46801 \N \N \N (504.4301, 1455.6256)(504.93164, 798.34705)(505.43134, 447.60245)(505.93512, 75.83556)(1007.8504, 583.921)(1008.8542, 383.72195)(1009.8583, 168.15955) N-(2R-methyl-3-hydroxy-ethyl)-16,16-dimethyl-5Z,8Z,11Z,14Z-docosatetraenoyl amine Esi+ 5.270986 61302 21776 60144 8002 \N \N 8613 71159 9992 7359 69591 8707 9976 9621 5012 \N 275 569 900 620 \N \N \N \N \N \N \N \N \N 584 571 \N \N 584 \N \N \N \N \N \N \N \N 5.27099 \N \N LMFA08020043 (418.36816, 1630.8064)(419.36493, 518.586) C41 H85 N Esi+ 7.4360657 \N \N \N \N \N \N \N \N \N 51329 10167 19565 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7.43607 \N \N \N (592.6713, 2960.05)(593.6744, 1167.8099)(594.661, 169.32) Methysergide 25778 8108 25672 17416 17165 18206 44722 42536 42906 32369 34028 32644 26274 24536 13052 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.05698 HMDB14392 C07199 \N (1060.6296, 1365.4746)(1061.1288, 1123.6333)(1061.6243, 694.87134)(1062.1189, 317.526)(1062.2535, 211.77) 7-tridecynoic acid 37553 18453 40508 36661 29150 33453 7635 6501 9773 38389 37723 38848 26861 26862 17761 35572 36280 43921 30090 42826 3494 4098 4272 19574 19428 20664 14840 22546 13849 23313 26145 \N 17485 16751 21100 23707 25773 23412 131735 17871 18733 18696 0.94700 \N \N LMFA01030600 (211.15251, 1230.7197)(212.15184, 310.3782)(228.19476, 5287.2524)(229.19241, 829.8258) Maytansine 25456 3900 25906 \N \N \N 36315 35857 33522 33820 \N 32098 31020 26782 13244 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.03497 \N C10606 LMPK04000017 (1421.5566, 312.23273)(1422.0568, 406.25272)(1426.0217, 400.44446)(1422.5531, 563.68915)(1423.0559, 212.26909)(1423.5634, 221.24364)(1423.5454, 138.04779)(1424.0222, 898.72107)(1424.5209, 1203.5356)(1425.0219, 1099.88)(1425.5228, 656.1766) C43 H85 O2 S Esi+ 7.1979456 \N \N \N 34361 36799 34616 3075 \N \N \N \N \N \N \N \N 60668 61125 55094 52254 48729 37847 40891 39023 66280 40832 58992 65012 35247 35111 70929 108915 37905 34368 36159 33252 43068 37540 41404 43310 42094 38666 33389 7.19795 \N \N \N (666.63885, 1522.477)(667.64105, 754.79584)(668.63306, 339.0484)(688.6188, 1617.1326)(689.62244, 805.59503)(690.6185, 328.16248) C37 H80 N O8 P4 13789 \N 13470 \N 50224 47186 \N \N \N \N \N \N \N \N 11526 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.57996 \N \N \N (791.48975, 1673.5319)(792.49414, 666.75)(793.5008, 187.726) C28 H54 N2 O S2 17655 14283 17182 34439 33424 35115 44348 45553 40828 22497 23957 34869 14982 19019 10623 \N \N \N \N \N 4902 \N \N 16828 \N \N 9131 \N \N \N \N \N \N \N \N \N \N 7246 \N \N \N \N 2.47700 \N \N \N (499.37704, 2328.002)(500.37967, 908.3601)(501.36832, 413.94006)(481.36642, 1381.7164)(482.37772, 586.3237)(483.3735, 583.8042)(484.3716, 124.54251) C60 H33 N18 O20 P4 S \N \N \N 36388 30535 14849 \N \N \N \N \N \N \N \N \N 26655 \N \N 126135 119791 18982 21376 \N 27348 \N \N 66327 86225 67868 \N 36637 34120 39628 42116 \N 34650 30493 35087 214145 31779 30837 \N 5.59299 \N \N \N (1482.0831, 1259.5463)(1483.0848, 1187.735)(1484.085, 674.11)(1485.0803, 274.2442)(1504.0679, 1166.093)(1505.0708, 1009.62256)(1506.074, 707.7074)(1507.0817, 868.2834) C37 H43 O3 21714 \N 22451 \N \N \N 20516 19728 19807 37253 39879 38531 33018 31413 16876 \N \N \N 34394 46925 \N \N \N \N \N \N 11557 14286 11624 7864 \N 8296 \N \N \N \N \N \N 19014 \N \N \N 3.55901 \N \N \N (536.32764, 2806.3638)(537.33276, 1372.5944)(538.3379, 341.94687) C44 H60 O10 25921 8640 26370 26804 27252 26133 31053 30465 30279 29834 30921 30646 35121 35260 16590 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4.07899 \N \N \N (749.4254, 2796.2576)(750.4293, 1380.4747)(751.4352, 390.18332)(731.41614, 380.03333)(732.4198, 151.56499) Docosanamide Esi+ 4.2469964 \N 6419 \N 32933 33482 35129 40086 40570 40212 21582 \N \N 17098 \N 7282 16087 16229 17883 22326 28621 \N 7204 6699 17333 15387 14293 8212 13428 9633 8633 8718 8239 9114 9712 \N 12577 12438 13244 22479 11409 8923 10830 4.24700 HMDB00583 \N \N (340.357, 1814.7335)(341.3513, 540.9841)(342.3589, 251.43033)(362.33615, 508.58633)(363.3311, 138.41396) C47 H82 N O9 48714 12734 44767 \N \N \N 20369 24719 20456 23301 \N 25089 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.66694 \N \N \N (805.6082, 1482.6262)(806.5994, 1072.3928)(807.59827, 434.94287)(843.5656, 152.53168)(827.5883, 1239.1925)(828.59393, 632.91376)(829.5944, 193.95377) Esi+ 6.437023 \N \N \N 46402 46730 47687 26020 25273 25236 \N 1516 1482 \N \N \N \N \N \N 4446 \N \N \N \N \N \N \N \N \N \N \N \N \N 7407 \N \N \N \N \N \N \N \N \N 6.43702 \N \N \N (1233.3655, 574.8663)(1233.8658, 771.4337)(1234.3702, 587.1575)(1234.8671, 383.58878)(1235.3679, 331.98334)(1255.3463, 222.228)(1255.8567, 257.59) C24 H46 N O P S \N \N \N \N \N 11358 \N 4481 5466 45457 49530 49126 35020 \N 20809 44716 45650 46311 12037 16342 9877 8639 \N 21610 21026 22773 24701 30746 26337 25167 26126 17976 \N 9532 \N 25653 23945 25090 63603 14626 14428 13818 3.73001 \N \N \N (428.31152, 2688.12)(429.31216, 797.4831)(430.3119, 201.57103) 1-Hexadecylamine Esi+ 1.2530046 \N \N \N 23515 11661 22593 6744 78077 \N \N \N \N 23496 \N \N \N \N \N 11373 16442 \N \N \N \N 2059 \N 4194 6120 4229 \N \N \N \N 2179 \N 4312 4350 4686 39206 5071 4672 4772 1.25300 \N \N \N (242.28304, 2131.8062)(243.28357, 401.6695) PI(16:0/20:3(5Z,8Z,11Z)) \N \N \N 62803 68502 72502 9773 9282 10069 15813 10723 22022 21049 24054 5678 25929 24430 26744 50705 88428 20893 22306 8525 30776 19146 23581 34683 63558 36759 25951 28100 29001 25302 25426 25705 31225 27950 34839 82825 16867 21810 21570 4.86801 HMDB09787 C00626 \N (431.29135, 191.52832)(861.5309, 331.56097)(899.50397, 177.18999)(878.5695, 256.81198)(883.5311, 1078.8804)(884.53784, 544.8026) C13 H10 N O3 S 35627 18626 34476 23325 \N 23433 28328 30203 28722 30284 31445 29028 29635 26811 18327 13710 13211 \N \N 9084 10107 10386 \N \N 10827 \N 15962 \N \N \N \N 14578 \N \N \N \N \N \N \N \N \N 11534 1.36300 \N \N \N (261.04657, 3449.1682)(262.05048, 501.1535)(263.03952, 259.1058) Esi+ 5.4369993 \N \N \N 27598 \N 27950 \N \N \N \N \N \N \N \N \N 49248 52560 63449 40730 35754 39587 41183 41064 45916 66904 55577 70112 59291 57886 41832 73102 49511 80973 48210 76438 50222 50233 53244 12268 58175 95668 46343 5.43700 \N \N \N (1132.6018, 1057.5497)(1133.1045, 1252.3882)(1133.6073, 1305.2944)(1134.0775, 1194.2579)(1134.3196, 1019.5209)(1143.7081, 296.96933)(1143.8053, 192.84)(1162.7883, 440.135) C53 H31 N21 O29 P2 \N \N \N 28487 28084 26840 \N \N \N \N \N \N \N \N \N \N \N 5763 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.31098 \N \N \N (1488.0935, 1211.1825)(1489.0979, 993.27747)(1490.1133, 9688.83)(1510.0964, 588.4475) C48 H31 Cl3 N24 O20 P4 \N \N \N 27520 28887 27023 \N \N \N \N \N \N \N \N \N \N 59585 \N 110090 107964 \N 42418 42369 \N \N 51366 \N \N \N 52933 56033 55960 \N \N 64949 54504 57641 \N 100246 49125 53477 \N 5.43898 \N \N \N (747.0154, 156.69221)(1493.7848, 746.9572)(1494.1373, 650.2475)(1495.0536, 490.96545)(1510.0814, 779.205)(1511.0851, 890.22595)(1515.058, 756.1067) Butanal 23672 \N 23830 22101 22445 28205 32642 31038 \N 36251 26455 35926 34681 17271 \N 51448 91625 39544 30392 40074 65830 56605 64899 85492 32918 51600 25797 68076 25208 \N 102502 51918 66051 68137 \N 67582 \N 17742 26632 51129 85189 \N 1.06400 HMDB03543 C01412 \N (145.12173, 2999.6333)(146.12093, 306.53256)(167.10452, 1491.0208)(73.06694, 1690.0358) C27 H41 N7 O2 P \N \N \N 39112 35849 35642 \N \N \N \N \N \N \N \N 1208 \N \N \N \N \N \N \N 9121 \N \N 4915 8946 12166 \N \N \N \N 9394 \N \N \N 5925 8416 34889 \N \N \N 1.42401 \N \N \N (527.3113, 367.56546)(528.3231, 126.81)(544.34, 1623.7964)(545.33856, 865.16675)(549.3088, 273.97)(550.3111, 49.248)(551.3202, 459.85) C19 H28 20130 4585 18290 40064 43383 40793 17816 17240 31625 37425 34924 34449 30591 36134 12067 6206 \N 5971 17580 23864 9545 9411 10651 11550 10798 10294 8125 11023 7048 12094 11762 10001 7015 7902 8263 9249 7425 9267 19289 14343 13830 13179 1.99401 \N \N \N (257.22632, 2283.4639)(258.22726, 483.3418)(259.22272, 129.9176) C9 H23 Cl N7 O Esi+ 0.9660043 \N \N \N \N \N \N \N \N 20720 \N 35317 \N \N \N \N 16440 68259 \N 83978 \N \N \N \N \N 40906 \N \N 17197 \N 83512 81706 37098 57850 65459 \N \N 54719 76864 \N \N \N \N 0.96600 \N \N \N (561.93616, 835.19305)(562.3349, 369.5657)(563.33966, 526.90857)(583.3569, 1307.1124)(281.1725, 4889.544)(282.17545, 630.2108)(283.1685, 1309.6132)(263.17908, 329.33557)(303.14804, 191.69) Sinapoylspermine 25611 \N \N \N \N \N 25847 25806 25091 26268 28646 35767 \N 31394 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.24103 HMDB33479 \N \N (817.55597, 743.90125)(834.57263, 1501.8926)(835.56104, 1116.9788)(836.58246, 1276.0751)(409.26965, 463.0225)(410.25485, 131.42) C18 H44 N7 O7 P 29301 \N 24792 \N \N \N 36675 34135 \N 24699 23012 27437 23733 29197 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2.93001 \N \N \N (502.31873, 2679.8713)(503.32422, 1482.7877)(504.32938, 379.7478)(484.3005, 675.08)(485.3043, 102.21) C23 H44 N12 O3 P2 \N \N \N 28872 28390 27161 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.51700 \N \N \N (599.3138, 1195.81)(600.31793, 368.67667)(581.3118, 1400.0433)(637.2711, 144.37999)(621.303, 918.2133)(622.3061, 265.01334) Linoleic Acid-biotin \N \N \N 30171 \N \N \N \N \N \N \N 26179 \N \N \N 7503 7668 7871 \N 9522 4142 6454 5620 7931 8443 \N 10887 9218 9119 9246 9930 \N 9260 10100 7073 8850 8812 10905 10095 9864 8513 7302 1.30501 \N \N \N (261.1824, 311.11746)(521.3535, 1811.2882)(522.3554, 578.4189)(523.3514, 90.29)(543.3413, 417.52637) C52 H85 O3 P S3 13509 \N 18348 \N \N \N 18505 19479 21446 25895 36701 26312 36655 71216 21998 11248 11776 27680 26846 34423 5193 14162 9421 8235 12318 19065 24445 27254 31150 \N 5376 13524 \N 11157 11005 15509 10604 19632 26631 12822 11195 14848 5.25401 \N \N \N (886.3712, 667.7108)(887.3661, 446.3561)(888.35944, 379.1592)(889.40436, 247.37999)(890.41064, 328.20667)(891.5219, 237.04752)(903.5059, 497.36966)(904.50525, 290.8564)(907.5289, 780.28906)(908.5315, 462.48083)(909.5363, 313.59418) C40 H75 N P2 \N 11678 37288 \N \N \N \N 30184 \N 38382 \N \N \N \N 23695 15450 19061 \N 9339 6618 9103 10007 6794 14370 \N 9750 17028 \N 11964 16837 19780 13214 23296 \N \N \N 18777 \N \N \N 19677 16139 6.05597 \N \N \N (632.54474, 3360.3135)(633.54736, 1492.3225)(634.5564, 391.89734) C30 H57 P S2 36965 11929 35574 28092 29105 28018 35838 32339 31338 25406 27805 25705 30959 27644 17262 6320 13799 9524 22581 24891 6053 7327 6356 7599 7511 7914 14484 16415 11502 \N 7104 6337 \N 7252 6498 3394 \N 8766 46771 7624 10354 7532 3.30001 \N \N \N (513.3746, 3534.371)(514.3773, 1493.6824)(515.3649, 966.97095) C41 H82 N6 S3 16671 \N 13128 53013 53673 49392 37219 39694 38893 12378 17257 11839 11830 13073 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2.93900 \N \N \N (378.29694, 4164.915)(378.79132, 1995.3837)(379.2945, 1276.5931)(379.79178, 130.42001)(755.56866, 161.30617)(793.5437, 254.20695)(772.5589, 250.08998) C60 H92 N5 O P \N \N \N 27870 29439 27671 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 8.29995 \N \N \N (930.70966, 1472.3467)(931.71436, 957.93)(932.71844, 381.87997)(952.7, 757.4367)(953.6946, 487.03336)(954.68536, 207.15999) C21 H26 N2 \N \N \N \N \N \N 25457 \N 31206 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 11001 \N \N \N \N 7103 \N \N \N \N \N \N \N \N \N 1.16400 \N \N \N (307.2222, 801.4325)(308.2311, 322.80502)(345.17258, 785.35333)(324.24725, 336.305)(329.21344, 1546.865)(330.21643, 244.62999)(331.20596, 1082.375) C59 H11 N O9 P4 S2 \N \N \N 36076 37579 33857 34345 35771 33034 14694 15047 14950 \N \N \N 16333 16608 15729 5914 7224 4022 3758 4099 15132 15079 14803 2683 4156 2908 \N \N \N 5719 6762 6420 12111 10863 13161 8561 6551 4777 5700 2.46601 \N \N \N (533.44867, 1374.7904)(533.9525, 902.7312)(534.4476, 536.90936)(534.95667, 96.872604)(1065.8923, 295.0668)(1066.8942, 211.49864)(1067.8981, 207.04451)(1068.9021, 124.60556)(1103.8325, 184.71216) C33 H46 N4 O P2 S2 43142 15823 42374 26766 26257 27762 27172 26745 27783 33192 32867 31102 25639 24903 14391 10341 10448 12569 22597 27153 5495 \N 6406 6879 8303 \N 14467 21055 15380 15674 16816 15522 10637 11490 11741 9489 9364 9610 25228 8642 9431 8653 1.35100 \N \N \N (641.26526, 3940.8574)(642.26935, 1465.7252)(643.2827, 643.15) C44 H77 N2 O2 P4 Esi+ 5.3640018 \N \N \N 28222 \N 28724 \N \N \N \N \N \N \N \N \N 29817 41855 \N 13744 \N 110775 103240 \N 93408 96341 20796 28637 19544 35214 75827 82273 74575 74437 62571 21528 \N 71279 87142 \N 73007 74478 77566 5.36400 \N \N \N (790.5003, 1098.4517)(791.5066, 575.9149)(812.83673, 1015.0086)(813.8372, 771.59625)(814.5054, 715.0513) C57 H79 N13 O3 29880 \N 30543 \N 10379 \N 27555 29128 25742 36784 40420 40847 31240 29123 11002 \N \N 2646 21109 25201 4396 4052 3720 \N \N \N 9322 13740 9670 6008 6739 7044 3628 4176 4794 3715 3267 3878 21323 4793 4515 4783 1.01800 \N \N \N (497.82883, 2160.338)(498.32956, 1768.4268)(498.83203, 523.7432) C41 H72 N4 O4 P3 22249 30276 33860 \N \N \N 35857 34921 19536 29513 32216 28898 31345 14856 29473 21382 22101 22533 \N \N 23916 23740 24507 21766 24000 \N \N \N \N 20658 19791 20610 19671 20542 18971 20746 20621 23411 \N 24720 24281 22566 6.06797 \N \N \N (778.48254, 2791.2747)(779.48645, 1317.2306)(780.499, 260.73834) C53 H38 O28 P S3 \N \N \N 37240 33571 34074 32340 34200 31901 12577 13379 \N \N \N \N 13602 13891 13192 \N \N \N \N \N 13943 13624 11727 \N \N \N \N \N \N 4977 3112 \N 8815 9844 11098 \N 5095 \N \N 2.47000 \N \N \N (625.52966, 2361.3782)(626.0447, 1338.652)(626.5274, 982.31995)(627.04736, 229.51727) Esi+ 0.3889927 28169 \N \N \N \N \N 21205 24808 25278 35647 37609 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 0.38899 \N \N \N (493.5332, 8831.298)(494.53873, 1511.5533)(495.546, 181.58) Esi+ 6.0079837 \N \N 54445 \N 10423 \N \N \N \N \N \N \N \N \N 21562 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.00798 \N \N \N (509.77933, 3883.6533)(510.78687, 809.42334)(511.7927, 54.375) PE(20:1(11Z)/P-18:0) \N \N \N 64867 81521 63249 \N \N \N 4921 7630 9652 11140 12312 4994 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.47199 HMDB09280 C00350 \N (780.59015, 1630.2035)(781.5884, 1295.8278) C21 H43 N O2 \N \N \N \N \N \N 27151 \N \N 30721 \N \N \N \N \N 18577 \N \N \N 70934 \N \N \N \N \N \N 25860 \N \N 18627 \N \N \N \N 19587 11816 11585 \N \N 11102 11758 \N 2.88100 \N \N \N (342.33832, 2915.4656)(343.33856, 692.44183)(344.3466, 439.00623)(364.31754, 1503.6364) C42 H71 N18 O2 30781 20645 \N \N 30971 36862 28584 \N \N \N 34744 32954 27498 19673 26830 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.18797 \N \N \N (862.4875, 761.6811)(863.4781, 535.9233)(870.5808, 485.75)(871.58014, 280.65)(872.5861, 233.29668)(873.5914, 454.08)(864.48755, 642.4333)(865.09546, 445.96252)(866.09546, 589.065)(867.0913, 372.54877)(868.08124, 549.39496)(869.0775, 273.205)(868.5749, 351.58)(869.5744, 334.74)(882.5915, 431.627)(883.5866, 264.50668) C26 H54 N5 O2 S2 25334 6858 25732 \N \N \N 23193 23930 23279 43244 44709 43055 37406 36258 15200 \N \N \N 41962 58224 \N \N \N \N \N \N 13935 17160 12447 \N \N \N \N \N \N \N \N \N 22480 \N \N \N 3.56000 \N \N \N (533.3808, 2759.348)(534.38135, 1112.6627)(535.3751, 676.08)(555.36206, 624.0273) C20 H38 N3 13428 \N 11880 12369 11164 12596 5168 6076 4575 74984 76549 72938 42768 41025 20727 55291 54872 60514 10843 15108 6612 7478 6910 20497 21162 19867 25613 31104 25464 24582 26480 15143 7839 7944 7812 24304 22177 24376 155293 10958 12050 11081 3.72701 \N \N \N (321.3142, 3563.2805)(322.31647, 872.9924)(323.31668, 157.94057)(303.30188, 593.042)(304.3001, 186.84657)(343.29465, 73.13333) C46 H97 O P2 S2 17211 10877 17155 41672 44084 42349 56407 55444 47155 15574 19970 13960 25460 15065 15378 16817 15894 19427 \N \N \N 7817 8361 9804 23401 22812 \N \N \N \N \N \N 4346 5504 8802 9871 10718 5877 \N \N 8950 9099 8.28893 \N \N \N (792.655, 2642.2654)(793.6549, 1437.0588)(794.65314, 621.1657)(795.65405, 195.85092) C15 H25 N7 O4 P3 36095 \N 35653 \N \N \N 29613 28482 27374 36779 40849 36423 11216 9460 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 0.38500 \N \N \N (461.12466, 9687.447)(462.12875, 1883.3789) (all-E)-6'-Apo-y-caroten-6'-al 26364 23046 26186 34096 33345 34288 28502 28073 28309 28115 29636 27108 36138 29584 25514 6938 12029 7107 8030 8698 6175 5996 6583 7750 7256 12232 15470 15708 14219 12960 14065 12016 7058 11271 10172 6809 6594 10922 52842 7818 12610 12493 1.86686 HMDB40118 \N \N (443.33188, 1948.0803)(444.3357, 600.27136)(445.3277, 275.56) C30 H40 N12 P2 \N \N \N \N \N \N 28588 \N \N 29917 \N \N \N \N \N \N 6593 \N \N \N \N \N \N \N \N \N \N 10464 10952 \N \N 9663 \N 7059 \N 7985 \N \N \N \N \N \N 1.30000 \N \N \N (631.3034, 2511.3335)(632.3089, 912.2488)(633.3164, 96.24) C39 H78 S 43870 13772 45186 \N 29675 30667 25603 27054 29385 33158 30581 30510 \N 26745 14078 \N 15347 18789 49973 53564 9601 \N \N \N \N \N 28843 32742 \N \N 26322 25972 \N \N \N \N \N 14195 69743 15773 11361 \N 1.35700 \N \N \N (290.3059, 452.18954)(579.58997, 5933.964)(580.5947, 2700.693)(581.59235, 714.9815)(582.5874, 173.45) MG(15:0/0:0/0:0) 40703 \N 46647 \N 34825 9341 \N 31793 \N 23581 25727 21564 16667 53211 17868 1846 \N 6024 15063 15396 \N \N \N \N 6702 9720 9124 27020 7068 36677 43448 \N 4547 \N 6428 9925 6441 \N 14886 \N 7766 5868 1.96239 HMDB11563 \N \N (633.4491, 602.91864)(317.26407, 732.30756)(318.2668, 209.8481)(319.261, 248.20248)(299.25592, 456.54346)(334.29425, 523.2173)(339.24698, 1534.6963)(340.25113, 276.13358) C16 H41 N6 S 29237 15072 30039 19216 20465 20028 26757 27012 28932 45315 39499 43483 38062 37489 20674 12913 \N 13300 \N 3091 \N 3971 \N \N \N \N \N \N \N \N \N 20658 \N 10712 \N 17722 \N 18719 17562 \N \N \N 2.05100 \N \N \N (350.32248, 1870.5072)(351.32065, 365.4542)(352.3169, 452.44125)(353.31668, 248.71875) C54 H68 N7 O 22544 \N 20650 \N \N 39891 \N \N 12768 18674 14911 37798 49349 47511 30142 7712 8760 \N 17851 34794 12565 \N 6620 9855 5619 \N 14606 8149 13737 11670 \N 7228 \N \N 7444 \N 6250 15681 23033 \N 8265 \N 5.74200 \N \N \N (416.28094, 579.8323)(416.78217, 414.00153)(417.28476, 157.66573)(831.5659, 1296.75)(832.56323, 532.40894) C39 H76 N6 O P3 \N \N \N \N 29426 \N \N \N \N \N \N \N \N \N \N 11065 10789 12935 35601 43447 \N \N 9728 11727 \N \N 20510 27060 20905 10716 14692 14923 14095 13366 16330 13404 11375 \N 50505 12502 14112 6158 5.88898 \N \N \N (738.5395, 1223.8718)(739.5355, 576.5478) 2-Oxo-4-methylthiobutanoic acid Esi+ 0.94100314 \N 5459 \N \N \N 23079 10949 25112 \N \N 42443 \N 69842 \N \N 10917 27767 42517 171825 165946 19550 19261 17273 23703 27217 31416 27309 91707 67012 28717 43196 7615 31290 31333 21138 29917 36290 12176 100909 8602 13753 30246 0.94100 HMDB01553 C01180 \N (149.02443, 6901.069)(150.0267, 584.8497) C55 H94 N6 O2 S3 36726 16971 34878 29309 28475 27393 36086 35419 34411 30367 32123 30097 28267 26093 15648 14653 14023 14077 17743 20989 13442 13648 13067 13520 14745 12956 14887 18214 13777 11906 12141 11805 12674 15008 14764 11314 11167 13283 \N 14206 13235 13077 1.03100 \N \N \N (484.33752, 3645.9463)(484.83432, 2544.1055)(485.33197, 1495.5559)(485.83414, 396.9097) C21 H46 N5 \N \N 9956 \N \N \N \N \N \N 38546 44224 40238 29234 27332 17151 35258 40328 41441 27589 38512 \N 3433 5009 26829 29561 25827 37144 47412 39327 \N \N \N \N \N \N 17167 \N 17934 123083 29844 29750 31109 3.75302 \N \N \N (369.3817, 3622.9458)(370.38342, 1171.1447)(371.38147, 151.5396)(407.3446, 279.3572)(391.35992, 615.55304)(392.35873, 194.94888) C20 H36 N5 O6 24134 \N \N 37059 36715 \N 32974 31373 33487 \N \N \N \N \N 11262 \N \N \N \N 13218 \N \N \N \N \N \N 7739 12362 \N \N \N \N \N \N \N \N \N \N 12404 8325 \N 8377 2.93200 \N \N \N (443.27118, 2417.5518)(444.28583, 648.0169)(445.28043, 161.77309)(466.40576, 116.917496) 2-hydroxydesipramine \N 20946 \N \N 27105 \N 39208 31076 \N \N \N \N \N \N \N \N \N 9913 27544 \N \N \N \N \N \N \N 12682 \N \N \N \N 17003 \N \N \N \N \N \N \N \N \N \N 1.16100 HMDB60992 \N \N (565.3544, 136.525)(587.3484, 333.11002)(283.18646, 2887.8103)(284.19125, 436.31998)(285.18707, 1528.9325) C30 H37 N3 O 23540 \N 23115 \N \N \N 37528 \N 39212 \N 33079 27532 23565 \N \N 28392 30185 26431 18819 \N 18107 21998 \N 26953 27213 \N \N \N \N \N \N \N 22846 \N \N 23731 21682 \N \N \N \N \N 2.46602 \N \N \N (228.65584, 446.21887)(229.1462, 532.8566)(456.306, 867.94214)(438.2872, 828.01666)(219.64807, 1004.505)(220.15073, 478.41) C47 H83 N9 \N \N \N 35430 52908 27088 \N \N 3232 \N \N \N \N \N \N \N 260269 131160 14770 27927 \N 246768 135850 \N 245367 \N \N 63022 \N \N 11618 \N \N \N \N \N \N \N 104677 \N \N \N 5.44278 \N \N \N (1548.0955, 389.58798)(774.68097, 1450.7062)(775.69135, 955.99994)(776.5437, 644.25543)(812.50366, 1152.01)(813.5056, 816.34753)(814.5121, 867.3737)(796.5151, 4465.6084) C26 H57 N4 Esi+ 7.808927 18803 190711 32158 3881 9575 4448 25704 26361 25857 13736 12675 15745 16978 19276 \N 54722 \N 56801 15296 8719 71518 74293 70346 62945 59876 57440 8943 8153 4067 \N \N 2821 \N 94709 93078 \N 581 43016 7978 97100 86995 1327 7.80893 \N \N \N (426.46478, 4118.722)(427.46826, 1302.8763) C40 H58 N2 O4 S2 27554 17214 28988 \N \N \N 36179 35546 30907 31386 36258 31110 37256 19349 24752 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2.10599 \N \N \N (348.19888, 395.33667)(695.39154, 2508.0532)(696.395, 1129.3875)(697.3943, 522.8542) C50 H89 Cl3 O S 28826 19357 27060 32672 38755 41614 28800 31207 28401 26862 32614 29390 28405 27729 25630 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.22897 \N \N \N (843.57153, 486.43933)(860.61163, 741.782)(861.5983, 569.018)(862.61224, 789.20874)(863.60345, 501.682)(864.5996, 683.2586) C46 H85 N9 59448 14754 59221 \N \N \N 4126 2939 4488 58855 53879 60066 4046 6599 \N \N \N \N \N 20456 \N \N \N \N \N \N \N 3472 1351 6497 \N 8107 \N 708 \N \N \N \N \N \N \N \N 7.63593 \N \N \N (764.7, 634.3611)(765.70264, 379.85355)(766.70294, 114.90598) C34 H22 Cl O2 P4 S2 36594 15236 35955 \N \N 27662 32646 \N \N \N 31333 \N \N \N \N 2255 \N \N 5113 6829 \N 3140 3333 \N \N \N 5280 4269 3938 5086 5752 5246 2034 \N 2491 \N \N \N 3239 \N 3065 2779 6.18797 \N \N \N (1370.9497, 732.4786)(1371.954, 692.3358)(685.9773, 875.63367) (-)-Hygroline \N 41315 17472 \N \N \N \N \N \N \N \N \N 20470 \N 40465 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 0.94500 \N C10152 \N (287.26703, 1371.45)(288.27005, 280.28)(304.29413, 317.8225)(309.23953, 182.75665)(144.1359, 572.6975)(126.12425, 207.0175) PI(P-20:0/22:0) \N \N \N \N \N \N 24015 23807 24949 \N 4301 \N 54020 52997 25717 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.27702 \N \N LMGP06030083 (935.69385, 1823.6973)(936.69727, 1373.6241)(937.7012, 531.8671)(938.7005, 123.74144)(957.67255, 856.5633)(958.67804, 624.98663)(959.68085, 246.62334) C30 H66 N21 34230 \N 33271 \N 22548 \N \N \N \N \N \N \N \N \N \N 8781 \N \N \N \N 1663 9955 \N 24719 22648 \N 16637 26653 \N \N \N \N \N 16678 \N 10025 11037 \N 53251 \N \N \N 7.18695 \N \N \N (721.5902, 1824.7543)(722.58673, 748.33997)(723.59436, 146.0277) 16a-Hydroxyandrost-4-ene-3,17-dione \N \N \N \N 22055 27265 \N 52454 \N \N \N \N \N \N 18570 \N \N 42305 \N \N \N \N 19883 22284 27677 \N \N 33276 35870 \N \N 31983 13940 18065 \N 29898 28170 \N \N 24465 22402 32612 1.08000 HMDB06774 C05140 \N (605.382, 195.93929)(303.194, 1101.2863)(304.19452, 239.41498)(305.18314, 983.37555)(285.18484, 1011.3072)(320.21976, 311.0456) PE(14:1(9Z)/18:1(9Z)) \N \N \N 49851 65573 55152 \N \N \N 12222 16368 11816 19033 \N 10806 88095 63421 100254 281494 355055 48314 75359 77669 70037 59861 66510 161053 218401 157817 34312 71885 45255 38037 72352 81554 65142 52188 37620 309088 53090 68793 53943 4.70401 HMDB08861 C00350 \N (688.48944, 476.3377)(689.4914, 200.39822)(690.4941, 64.76785)(705.5251, 3443.1418)(706.5285, 1002.1852)(710.4732, 210.63322)(711.472, 112.91421) C37 H73 N5 O14 S \N \N \N 30158 \N \N \N \N \N \N \N \N \N \N \N 28761 32842 \N 49098 59042 26921 25937 26104 26478 27185 29740 37872 49265 34089 30346 40104 38802 33952 36882 39485 \N 37385 36279 57207 27068 31289 34069 5.25900 \N \N \N (422.76266, 793.49115)(423.2559, 601.85693)(844.52, 388.69437)(845.5213, 236.05357)(846.52075, 759.69037)(861.5213, 249.21) LysoPC(15:0) \N \N \N 30326 30104 30117 \N \N \N \N \N \N \N \N \N \N 7604 7750 31433 37824 6464 \N 7200 10305 8701 10419 12941 17348 13105 7967 8047 7390 11650 10867 11415 6958 \N \N 26298 \N 5749 6544 2.08601 HMDB10381 C04230 \N (482.32538, 1741.0835)(483.3255, 571.78595)(484.32547, 114.95714)(504.3069, 590.1693)(505.30835, 459.26834) Caryoptosidic acid 36012 \N 36616 \N \N \N 30271 30442 31082 36122 37661 37316 14641 12340 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 0.38400 HMDB34249 \N \N (393.13803, 9207.703)(394.14404, 1701.321) C17 H37 N4 O P S \N \N \N \N \N \N \N \N \N \N \N \N \N \N 30259 44743 36157 43764 120765 \N \N \N 31566 31120 35419 30315 \N 78571 59642 \N \N 26300 52299 52426 50163 22650 23571 33509 202315 49329 \N 39705 1.13601 \N \N \N (753.47363, 308.74667)(377.2169, 170.49)(359.24033, 16460.027)(360.23904, 2797.6003)(361.22964, 1075.7899)(394.22244, 62.660004) C34 H63 N20 7050 2816 6137 141223 51448 125190 9019 4807 8686 10612 14252 11136 28155 19840 13771 7263 \N 5054 21265 23746 17065 \N \N 13607 6818 11132 14327 16470 16891 9187 24535 6347 11133 9336 \N 10025 6058 \N 15512 10880 8895 \N 5.74198 \N \N \N (752.555, 1082.7228)(753.55475, 678.9188)(774.5447, 783.3742)(775.5453, 376.3417) C50 H32 N25 O12 P4 S4 11995 4537 14458 20806 22201 \N 74280 73701 73219 24527 26612 24535 21303 21931 9791 \N 1658 1759 5629 \N \N \N \N \N \N \N 1630 4192 1570 9283 11584 8724 2850 2900 \N 5494 \N 3852 25024 \N \N \N 3.42001 \N \N \N (714.03894, 194.87384)(714.5376, 310.23636)(722.5453, 501.78955)(723.0579, 385.7263)(723.5444, 273.65002)(724.0599, 107.348)(725.0309, 572.22107)(725.52985, 556.30176)(726.03485, 191.75461)(726.5303, 126.83417) C32 H49 N3 O \N \N \N 27054 28000 26281 33002 \N 34397 33504 \N \N \N \N \N \N 8662 \N 18021 23866 \N 7676 \N 9838 9403 \N 11100 \N 11859 10372 15175 9739 \N 9668 \N 7883 \N \N 24844 \N 10836 7107 3.18800 \N \N \N (492.38336, 477.67734)(530.3513, 651.4945)(531.3545, 322.56555)(514.3728, 1629.3853)(515.36395, 868.2544)(516.36127, 313.5725) C25 H50 N8 33637 14688 33940 15227 15198 14600 38984 40625 39991 35428 34737 34668 38494 41985 23729 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.26398 \N \N \N (463.42444, 3811.112)(464.42645, 1361.4161)(465.41595, 262.81934) C28 H48 N12 \N \N \N 30417 \N \N \N \N \N \N \N \N \N \N \N 11266 10462 5378 18787 27806 \N \N 5736 11265 10700 5778 16797 \N 14587 14152 19289 11129 11852 \N \N \N 8980 10023 60200 13023 7748 12410 1.83301 \N \N \N (554.4175, 202.0865)(575.40137, 1466.4358)(576.4027, 595.9114) C16 H32 28479 12314 30140 31826 29018 31738 32139 33629 32340 32797 34751 33585 36496 36726 20380 2427 3033 3032 7898 7995 2122 \N 2461 2650 \N 2247 5206 5622 5105 3098 3146 3292 3552 3552 3600 1950 2069 2263 12740 3384 \N 3224 3.10001 \N \N \N (225.25648, 2326.5547)(226.25806, 405.18817) 8,8-Diethoxy-2,6-dimethyl-2-octanol 40890 \N 33843 23429 \N 21421 23504 20510 22015 27675 27716 29255 52418 45941 27449 \N \N \N 42546 48368 \N \N \N \N \N 9637 \N 20942 \N 29720 33960 \N 15808 \N 15270 \N 8677 \N 53953 \N \N 7712 1.43000 HMDB34557 \N \N (247.22357, 725.4283)(248.22368, 130.61336)(229.2168, 283.36502)(285.18112, 226.3438)(264.25183, 700.43134)(269.20892, 2970.8147)(270.21085, 452.1775)(271.20633, 712.4637) C42 H25 N9 O30 P2 S3 13679 \N 13124 22944 19439 15815 80903 71125 71923 23460 21927 22406 19314 20243 10545 \N \N \N \N 20337 \N \N \N \N \N \N 5128 \N \N 16215 17457 15383 \N 7392 7400 \N \N 10352 42695 \N \N \N 3.12600 \N \N \N (647.4689, 375.427)(647.98425, 117.021996)(648.47626, 163.45999)(669.4564, 564.92596)(669.9676, 260.02753)(670.46045, 198.11894)(666.9883, 756.7157)(667.48676, 711.31354)(667.99066, 221.48364)(668.4899, 125.38002)(658.47406, 389.11044)(658.97565, 101.947655) CE(20:5(5Z,8Z,11Z,14Z,17Z) \N \N \N 40607 38760 40371 \N 2625 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3525 \N \N \N 9.32201 HMDB06731 C02530 \N (671.5733, 2093.9263)(672.5748, 1135.95)(673.579, 429.31998) C60 H4 N6 O19 S4 39223 15658 37073 \N \N 32550 37315 37342 35992 28777 32688 30455 29880 26378 14785 17068 15143 16365 20942 \N 11862 10913 11022 12193 13548 14267 15662 19851 18654 11043 12506 11801 14242 13173 15696 11869 11824 10358 \N 12766 13845 13777 1.03100 \N \N \N (621.164, 926.72845)(621.666, 663.01697)(622.0842, 340.506)(622.4243, 123.93)(629.441, 2427.1128)(629.9458, 2067.2278)(630.4436, 1417.2251)(630.94824, 589.24786) C57 H118 Cl3 N11 O24 P4 2819 \N \N 87292 \N 90661 41924 40001 31231 5336 \N 4344 1934 1544 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.44198 \N \N \N (785.82495, 2235.5388)(786.3173, 415.802)(786.83093, 511.91797)(1570.644, 186.305) C52 H79 N7 O2 P2 6796 \N 6607 57318 63561 61459 44582 46133 47910 21871 16379 22760 13258 19446 4444 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.48099 \N \N \N (894.5772, 414.94574)(895.58234, 311.26785)(896.5949, 468.42645)(897.60345, 269.76572)(898.5894, 188.06003)(934.54016, 455.22144) 5-Hydroxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone \N \N \N \N \N \N \N \N \N \N \N \N 30896 \N \N \N 11264 14689 21775 26192 \N \N \N \N \N 5368 10165 18306 13280 5860 \N 4651 5852 9253 8855 3982 \N 6268 35736 15718 14592 14800 1.34701 HMDB33711 \N \N (597.3568, 534.5995)(299.1635, 4715.643)(300.16742, 869.84094)(337.11102, 510.15277) Deterrol stearate 34672 21585 35059 41244 35195 23604 38304 39247 38036 20021 30671 33691 24513 34994 13692 22933 21615 23961 32506 47036 10363 11218 11069 18290 18496 18882 20242 28655 28995 24889 32148 27195 16123 17359 17345 11813 10457 12883 61099 27307 25181 25791 2.15801 HMDB34578 \N \N (479.38644, 362.32693)(480.3898, 120.16899)(496.41983, 1581.2102)(497.41846, 495.9768)(501.37466, 2240.9604)(502.37643, 699.3417) C18 H39 N4 Esi+ 3.4260125 32566 8016 \N \N \N \N \N 32547 35311 35165 36707 37464 31375 29764 \N 17428 17720 19508 57069 82787 14949 11859 11558 13874 14900 15114 27597 37678 27893 \N \N \N 19070 19325 20158 13107 12656 13873 65425 16476 15886 15124 3.42601 \N \N \N (312.3255, 2143.394)(313.3228, 571.8218)(314.3258, 120.74001)(334.3036, 618.57715) C55 H66 N3 O S 16370 9912 24557 \N \N \N 13469 \N \N 51460 49783 52870 \N \N \N 201241 213306 233527 306786 371935 175293 186454 190366 205760 190485 150059 268126 304905 292079 241056 253607 234131 225973 248972 230834 209932 207452 234848 329830 231572 226435 205967 6.44097 \N \N \N (817.499, 3175.5996)(818.5079, 1672.9241)(819.5112, 941.1686)(820.51624, 333.5725)(839.48425, 2412.926)(840.5052, 2022.709) C33 H62 N19 O3 P2 \N \N \N 39101 43567 37287 \N \N \N \N \N \N 4932 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7.28490 \N \N \N (835.4823, 1376.1224)(836.49084, 643.655) 4-Hydroxychalcone 18473 \N \N \N \N \N 43675 40479 42280 25413 27675 27747 33695 33193 19878 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.09100 HMDB32584 C14231 \N (225.0928, 5157.245)(226.09529, 952.6)(227.08504, 158.62334)(242.11076, 368.77) C26 H48 P2 S 30353 12267 26926 46008 46242 45652 38789 41802 34898 24792 28246 25063 25999 24689 17290 7583 8633 7473 \N \N 7611 8023 6338 \N \N \N 11716 \N \N 35860 40362 \N \N \N \N 10264 \N \N 13630 \N 10772 7616 2.93700 \N \N \N (228.15685, 2170.9019)(228.65564, 1062.4784)(229.15276, 559.03845)(455.29306, 168.55943) C40 H83 N 40393 13736 41874 36674 38229 33814 18889 21343 21467 35180 39626 47444 26925 36316 17599 \N \N \N \N \N 584 \N 732 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 641 \N 387 7.51657 \N \N \N (578.6554, 1205.0615)(579.6574, 531.16046) C18 H38 N5 31320 11818 \N 24265 27330 23756 32283 37140 34313 39633 40807 40140 33395 31093 \N 19230 \N 21571 57684 75866 12159 11814 13344 11416 10533 11709 31014 38576 29019 \N 20730 21679 20321 19149 \N 11634 10975 \N \N \N 11504 \N 2.88101 \N \N \N (325.3169, 593.8217)(326.31668, 95.63228)(342.33762, 2901.8528)(347.30035, 1218.2509)(348.29874, 369.167) C31 H65 N7 P 45732 5197 44060 54097 53590 48098 19205 19539 18431 24486 23868 23921 29572 29817 \N 5391 5283 7520 22162 35129 2461 \N 2576 4960 5250 4817 10229 17226 11120 19330 24376 14862 5737 5929 6266 7370 8439 10171 57860 4994 4696 5772 1.33700 \N \N \N (567.51105, 3828.2163)(568.51526, 1116.9792)(569.5188, 234.73999) PE(14:0/18:0) 4243 \N \N \N 82294 62223 \N \N \N 13337 \N 11271 25818 21018 \N 42105 41495 48023 51955 68491 36192 28600 26407 46172 32409 44921 41940 49370 64553 42427 42850 42860 47289 49237 47981 43476 41520 46665 77675 31603 43548 31055 4.93901 HMDB08826 C00350 \N (692.5199, 1197.0107)(693.5177, 520.9547)(694.5194, 112.022125)(714.5053, 1296.9908)(715.50665, 653.9226)(716.5079, 215.735) C54 H84 N6 O S2 22764 18898 33296 23371 16929 22277 24825 25795 34967 50526 47762 56334 35926 35983 22286 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.23097 \N \N \N (897.62244, 1203.49)(898.6248, 886.0133)(899.6184, 437.668)(900.61523, 153.33401)(935.5942, 222.30788)(936.59766, 138.176) PE(14:0/18:0) Esi+ 4.93801 4679 \N 4672 79859 82370 79289 \N \N \N 14002 15499 11502 25830 21372 7453 41795 42496 47747 52185 68270 26124 28205 26236 46720 32718 45203 42651 49730 67866 42416 43501 43143 47843 48389 48862 43717 42514 46787 77864 31263 31401 31823 4.93801 HMDB08826 C00350 \N (692.52026, 1135.8375)(693.51776, 496.79846)(714.50555, 1194.5289)(715.5081, 611.5291) CL(18:0/18:2(9Z,12Z)/18:1(9Z)/18:1(9Z)) \N \N \N 31549 31466 31711 \N \N \N \N \N \N \N \N \N 26590 \N 32881 70175 75815 \N \N 21943 \N 25798 25021 50032 63128 51127 22817 26712 \N 25568 25774 28975 20919 \N \N 70359 \N 23202 24997 5.37300 HMDB57211 \N \N (1472.0619, 756.825)(1472.5605, 153.6041)(1473.0708, 1274.3463) C30 H66 N14 O6 \N \N \N \N \N 33344 \N \N \N \N \N 5221 \N 56454 \N 71610 \N \N 72635 101125 \N \N \N \N \N \N 57696 31147 59400 \N \N 90046 \N \N \N \N \N \N 108223 \N \N \N 5.06003 \N \N \N (719.53766, 1932.2983)(720.53955, 561.4473)(741.5254, 3259.471) C34 H67 N15 S \N \N 4203 95641 83103 \N \N \N \N 14939 14159 16083 \N 19117 6268 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4.80503 \N \N \N (718.5488, 1605.025)(719.5507, 717.7)(720.5509, 211.47624)(740.53595, 784.095) C42 H85 N5 O P3 S 23144 5271 21739 58867 58114 58788 45876 44691 45703 21112 21360 19985 21357 20727 8980 1167 \N 1224 7087 8725 1345 \N 1429 7466 8277 8512 2836 4599 3052 47487 53144 8205 \N 2476 2418 3130 2401 2783 5643 1522 2216 2536 2.93500 \N \N \N (801.5749, 2028.7565)(802.579, 978.27216)(803.5792, 365.6074)(804.581, 137.64232)(823.5549, 367.59467)(824.5607, 197.96759) Hericene B 37114 22897 34198 34754 33045 35179 34549 35219 34487 28418 26935 28027 32631 34427 23895 18951 22845 22559 24665 36820 6726 6629 \N 19780 17084 14145 23761 30946 27798 30384 42384 31786 13989 17195 14328 8743 9742 13054 92576 26681 26085 25764 1.58900 HMDB41180 \N \N (583.4298, 282.42545)(584.43396, 116.4028)(600.46655, 1799.7358)(601.46576, 650.49304)(602.46576, 132.12593)(605.4204, 1407.531)(606.4223, 495.0756)(607.4173, 124.25394) C36 H73 N O 31553 11710 34129 50369 49653 49890 33063 30444 31736 26802 28403 28040 28366 26161 15569 1787 \N \N 11117 7519 \N \N \N 1692 \N 1360 5016 7539 5843 9079 10034 8960 \N \N 3828 \N \N \N 10923 1517 \N \N 7.61493 \N \N \N (536.57935, 2014.4045)(537.58093, 831.2816)(538.5735, 393.90167)(558.5554, 954.5449)(559.5535, 444.5793) Esi+ 1.0300018 40198 6441 37249 48373 36440 48014 41151 32069 31902 26057 32494 24962 \N 24697 14258 19993 18422 20789 74825 123675 16681 10006 10026 10726 \N 15603 \N 41628 21437 14419 10361 6656 20402 15797 14652 10046 9166 11661 \N 13414 17578 16408 1.03000 \N \N \N (582.6598, 6367.8)(583.66345, 1399.5443)(584.66833, 288.22073)(291.83072, 2674.0923)(292.83652, 699.24)(293.8293, 414.63333) Oxybuprocaine 35694 24916 33635 31412 32137 31430 33612 33213 32964 30514 32675 33664 34220 31593 24639 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3.20899 HMDB15029 \N \N (155.11058, 236.02693)(309.2121, 3047.675)(310.21518, 801.16266)(311.21536, 92.60637) 8,15-Isopimaradien-18-oic acid Esi+ 1.9170164 45941 \N 56963 \N \N \N \N 24546 \N \N \N 23856 14787 24437 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.91702 HMDB35692 \N \N (303.23294, 1787.0599)(304.241, 522.73334)(305.24374, 1336.046)(325.22116, 1338.3002)(326.23306, 120.456665)(327.22833, 498.7333) C35 H39 N3 29756 15060 30405 44677 47144 45235 41612 41963 39419 23261 22461 25096 27701 24314 18270 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2.93299 \N \N \N (502.316, 2576.3586)(503.32254, 1425.4761)(504.32733, 375.3954)(484.29935, 677.20197) 9E,11E-Octadecadienoic acid 28987 \N \N 27702 \N \N \N 22878 \N 36329 34875 \N 32290 39476 \N 38568 35175 42719 113997 157549 40861 42245 45084 \N \N \N 66185 74135 60433 48716 52833 47338 44992 \N 44863 \N \N \N 230240 42343 \N 40234 2.45401 HMDB05047 \N \N (281.24377, 4750.647)(282.25247, 1409.6989)(283.239, 529.05)(263.23163, 444.3521)(319.19476, 1178.297)(298.2742, 1751.6102)(299.275, 451.33206)(300.2741, 92.01847)(303.2277, 3535.1448)(304.229, 241.04079) C21 H43 N4 \N \N \N \N \N \N \N \N \N \N 34792 28800 \N \N \N 13111 15736 17210 \N \N \N \N \N 3760 \N 3360 \N \N \N \N 4578 \N \N \N 1339 4454 4236 \N 79959 \N \N 1283 4.12002 \N \N \N (352.35583, 1493.4884)(353.3561, 466.15918)(354.3653, 162.52249)(374.33395, 794.14124)(375.3384, 1017.91) C59 H28 N24 O16 P3 S \N \N \N 31411 33313 30849 \N \N \N \N \N \N \N \N \N 52054 53774 65148 13419 3515 46593 44404 50058 48781 52468 56381 53228 71597 63709 35874 41137 36218 45111 45606 54400 50128 46642 45277 39440 42122 45246 48485 6.33797 \N \N \N (1454.1118, 1009.2852)(1455.1151, 918.2914)(1456.1158, 441.11826)(1457.1085, 145.59407)(1476.0966, 2367.667)(1477.0994, 2172.5913)(1478.1018, 1134.4749)(1479.0985, 432.19922) C45 H91 N6 O3 S5 \N 4438 \N 53753 43903 62031 \N \N \N 21215 \N 20623 \N 17275 \N \N \N \N 9077 \N \N \N \N \N \N \N 18972 \N \N \N \N \N \N \N \N \N \N \N 13764 \N \N \N 6.50096 \N \N \N (924.5837, 489.1089)(925.58093, 285.46555)(926.5752, 210.05376)(946.56866, 552.837)(947.5675, 341.58664) C51 H99 N O6 \N \N \N 31250 32076 32894 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 9.04296 \N \N \N (822.75415, 2224.8098)(823.7576, 1352.83)(824.7654, 565.43) Esi+ 1.0220013 43263 7133 42249 15053 15360 15884 37914 38654 33582 49909 51245 49484 38445 33411 10456 \N \N \N 41077 58048 5326 5477 5371 \N \N \N 14110 25360 16209 8121 8490 8426 6041 6110 6763 4771 4599 3935 54831 5293 5727 6713 1.02200 \N \N \N (642.9395, 3763.711)(643.43726, 3606.1768)(643.9426, 1495.4927) C28 H57 O P S3 \N \N \N \N \N \N \N \N \N \N 32260 \N \N \N \N \N \N 12456 7217 \N \N \N \N 5401 \N \N \N \N \N \N 18461 \N \N 8870 10601 \N \N \N \N \N \N \N 1.13800 \N \N \N (269.17667, 905.826)(537.3392, 1887.517)(538.34326, 662.3785)(539.3355, 382.59836) PA(17:1(9Z)/0:0) \N \N \N \N \N \N \N 32337 \N \N \N \N \N \N \N \N \N 28496 40145 52395 14600 \N 17076 \N \N 16263 26964 12801 24628 \N 52554 50223 16248 32465 \N 12726 \N \N 72201 \N 29043 11739 1.02700 \N \N LMGP10050002 (423.25226, 711.2526)(424.24463, 68.01)(461.2396, 175.10286)(440.2822, 269.6659)(445.26474, 1199.2716)(446.2699, 378.90836)(447.2698, 1195.45) C32 H69 N4 Esi+ 9.093888 43521 11090 43011 28477 34740 32819 31019 33660 32749 35791 34399 7870 47633 48275 20146 \N \N \N 6561 2129 \N \N 2359 \N \N \N 6880 8081 6667 \N \N \N \N \N \N \N \N \N 25695 3077 \N \N 9.09389 \N \N \N (510.5591, 1250.4681)(511.56195, 463.28528) PC(20:1(11Z)/20:3(5Z,8Z,11Z)) 34992 22548 31364 \N \N 14008 38241 37828 31854 35877 37588 35360 34218 34364 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.23196 HMDB08310 C00157 \N (876.60114, 694.6976)(877.59576, 485.5792)(878.61237, 531.9633)(879.6071, 244.67801)(880.59045, 380.49997)(881.5887, 271.54333)(882.5913, 382.7589)(883.5902, 248.15443)(884.5983, 319.03333)(885.59033, 258.33002)(858.59503, 549.0308)(859.59393, 448.04663) Asp Asp Asn 40747 24102 40288 29040 27782 29081 33188 36039 34045 35306 34106 36144 34348 31471 21642 15588 15433 15450 17938 19557 11874 10991 11967 12226 12752 12751 16462 19101 12843 17217 16612 15427 14413 14500 13501 13505 14033 13247 15691 13283 14146 13794 1.35400 \N \N \N (363.11365, 3508.2302)(364.11758, 667.05286) N-Lignoceroylsphingosine Esi+ 8.477935 24161 7284 25551 \N \N \N 63532 66942 63275 23900 24241 24020 \N 2232 \N \N \N \N \N \N 1212 \N \N \N \N \N 1984 2073 \N \N \N 1525 \N \N \N \N \N \N \N \N \N \N 8.47794 HMDB00831 \N \N (650.64557, 2559.799)(651.6483, 1210.4014)(652.65265, 494.694) 2,2,4,4,-Tetramethyl-6-(1-oxopropyl)-1,3,5-cyclohexanetrione \N \N \N \N \N \N 31863 \N \N \N \N \N \N 34370 31815 53665 51370 60430 120339 162603 35015 39063 37522 66432 64782 54898 63670 95029 73772 61335 61562 61957 55859 52097 55349 47708 37033 \N 165439 45706 43716 \N 0.88101 HMDB33191 \N \N (477.27448, 1149.8396)(494.35123, 343.58145)(495.28235, 663.143)(239.13217, 3223.2576)(240.1315, 400.70428)(241.12468, 711.0268)(221.12785, 458.63815)(256.16275, 882.6964)(261.1108, 8158.9375)(262.11612, 1140.3079) C20 H49 N7 O4 P2 28307 13799 28697 49902 45919 45795 41666 43581 40383 26691 29413 25654 28139 27656 14876 5895 \N 5669 14323 14305 \N 6551 5544 \N 14118 12166 9189 10067 8742 33044 37199 12211 \N \N \N 7745 7275 \N \N 8104 8140 \N 2.93600 \N \N \N (257.67676, 979.20105)(258.1769, 630.95996)(258.67624, 88.52249)(248.66896, 728.35815)(249.16397, 181.278)(249.67383, 41.423336) Esi+ 5.5079746 46657 14763 40030 12150 1720 10064 41844 15396 27085 63170 58005 66568 36496 31712 25419 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.50797 \N \N \N (506.5621, 1375.5184)(507.56454, 523.14465)(508.57227, 528.6186) C39 H64 S2 33033 29440 30881 33941 31979 33286 35190 32462 31856 32366 32209 30524 35958 29381 39524 \N \N \N \N \N 7967 \N \N \N \N \N \N 20853 \N \N \N 12931 11275 \N 6800 \N \N \N 17689 \N 7701 \N 1.72000 \N \N \N (597.4501, 153.42578)(614.48224, 1374.3641)(615.48145, 540.08093)(619.4365, 868.6668)(620.437, 525.19684)(621.4383, 194.30176) Methyl (7Z,9Z,9'Z)-6'-apo-y-caroten-6'-oate 33303 16349 33194 39456 38690 38596 37541 38516 36282 31508 33019 30756 31781 32957 20418 33316 35532 35435 54597 69838 16664 18100 17087 23995 23603 22052 31264 38087 29949 36409 45818 37293 23512 24890 21887 15850 17585 18236 \N 39447 34354 34494 1.67700 HMDB31381 \N \N (473.34375, 4110.2114)(474.3463, 1183.2435) C27 H60 N12 S 42690 17079 43795 42775 41097 41978 33923 32136 36940 24981 24524 23327 35527 33545 19020 15332 15902 18360 21434 26766 14800 14675 16184 16235 16559 16359 11640 24359 19034 11929 12915 13425 15475 15435 15581 13395 11801 13394 38546 13573 17704 14898 3.19301 \N \N \N (1191.9369, 189.20784)(585.4872, 926.93677)(586.4862, 343.05646)(587.4859, 86.29973)(607.46326, 1765.7327)(608.46454, 714.4831)(609.46027, 193.34763) Dodecanedioic acid \N 26934 \N \N \N \N \N \N \N \N \N \N \N \N 39049 \N \N \N 49172 \N 19838 \N \N \N \N \N 38384 48017 30987 \N \N \N 48088 22729 21576 \N 9732 \N 100712 53806 \N 48249 1.09000 HMDB00623 C02678 LMFA01170009 (231.15677, 2278.925)(232.156, 410.26004)(233.14664, 793.73004)(213.14713, 2792.4485)(269.16803, 489.47598)(248.18527, 720.4064)(253.14421, 6202.1772)(254.15176, 816.0101) C41 H70 N2 O4 S 54678 23755 54415 27952 28717 30867 27506 24988 24954 26287 29223 27813 46948 40748 26389 9783 11491 11283 5058 \N 13189 12390 12679 26817 27540 24434 14762 12412 14080 83046 89236 22986 16450 16406 14702 15250 15915 16001 12888 17448 14905 14429 7.17794 \N \N \N (687.5128, 3178.3323)(688.5164, 1424.6959)(689.5173, 405.1017)(690.5243, 79.83048) Panaxydol linoleate 37397 10259 37639 35485 36411 22675 40965 42127 39942 36118 35624 35010 37666 34398 13764 17890 17716 21909 25472 38411 8577 7664 6939 15287 15243 17103 19314 27130 20639 23997 32970 25937 16430 16870 17877 10391 9245 9664 57222 \N 23070 22345 2.11101 HMDB41205 \N \N (523.41296, 237.16301)(540.4459, 1631.123)(541.4475, 547.2634)(542.4464, 90.51162)(545.3996, 1458.4169)(546.4074, 308.9531)(547.4001, 126.52715) Esi+ 6.151981 \N \N \N \N 27023 39457 \N \N \N \N \N \N \N \N \N 168560 169341 160873 36972 27285 156315 160713 154059 181680 169807 153638 189589 31514 161187 150062 156697 166150 174382 173309 152604 156984 156432 184682 12207 190844 173072 160993 6.15198 \N \N \N (1191.7177, 2417.0002)(1192.2208, 1985.8285)(1192.7216, 1276.8735)(1193.2263, 632.709)(1193.7146, 400.34888)(1193.8273, 243.1)(1210.8207, 449.1159)(1211.3203, 205.33067)(1211.8215, 421.25275) 10-hexadecynoic acid \N \N \N 27339 \N \N \N \N \N 54994 \N 56339 22234 21368 17230 61535 66875 83929 102232 145435 \N \N \N 29766 27398 \N \N \N 21574 172744 179086 \N 58969 57084 58700 48916 \N \N \N \N \N \N 1.15401 \N \N LMFA01030497 (539.384, 479.97452)(540.38434, 228.37556)(253.11496, 11018.84)(254.11848, 2170.7673)(253.214, 16219.38)(254.2178, 2979.9) C32 H69 N4 Esi+ 9.092884 43521 11090 43011 26182 34582 32819 30891 33660 32749 35791 34399 25938 47633 48275 20201 \N \N \N 6419 2129 \N \N 2359 \N 1863 \N 6759 8081 6667 \N \N \N \N \N \N \N \N \N 25890 3195 \N \N 9.09288 \N \N \N (510.5592, 1274.6475)(511.56186, 470.08255)(512.5604, 77.22624) Cepanone \N 20197 47279 37730 29262 34930 \N \N \N 44831 \N 44111 22876 \N 19986 35743 35948 \N 24381 \N \N \N \N 17077 17444 17727 \N 17860 11477 18256 19615 15495 14427 16439 17873 20696 21226 22622 149036 14658 14679 16966 0.94600 HMDB32098 \N \N (459.29202, 164.51834)(211.16411, 2015.65)(212.1673, 1710.97)(228.19499, 5972.7603)(229.19318, 958.6733) Anhwiedelphinine 44565 \N 43891 \N \N \N \N 32157 30484 33650 35962 32422 \N \N 14722 17421 16081 17596 31188 35539 9665 10405 10153 11827 11134 11684 23054 28189 26186 21761 21237 21897 17734 18853 18718 12808 14318 15407 38029 14409 14717 13490 1.35386 \N C08657 \N (327.15863, 4582.417)(327.65512, 2738.8965)(328.16122, 811.4465) C31 H66 Cl N10 S 33488 16739 37189 \N \N \N 43306 42398 38750 38586 40002 37754 27696 27361 18988 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.32797 \N \N \N (646.4924, 2084.6692)(647.49475, 591.47504)(648.49457, 1034.1259)(649.4972, 447.3892)(650.504, 1176.6549)(651.50616, 505.22244)(668.4774, 459.99503) C22 H47 N Esi+ 3.329002 18881 10486 \N 42492 40200 41606 \N 26564 28699 28437 26817 25972 58383 56545 30716 \N \N 5908 2758 \N \N \N \N \N 5237 \N 4443 5812 5118 16717 16987 18442 \N \N 7281 \N 4926 1982 \N \N \N 7899 3.32900 \N \N \N (326.3766, 2685.2212)(327.3732, 618.18726)(328.37592, 95.560005) 2,3,9-Trimethoxypterocarpan Esi+ 1.0560025 44923 70455 44575 15532 \N 14978 22363 40338 20327 25501 34692 26251 25397 30152 55101 36184 25663 36503 34759 38518 31955 38442 32721 31792 51694 45779 88673 97861 85296 48005 49710 31819 35850 38581 34588 42421 34564 53349 49180 37514 36793 34923 1.05600 HMDB33787 \N \N (315.12418, 1665.9222)(316.12775, 258.1315)(337.10666, 5456.635)(338.11203, 1098.7811) C59 H23 N18 O13 P2 S \N \N \N 33683 33595 33606 \N \N \N \N \N \N \N \N \N 48527 38739 32236 311843 103538 16843 21608 11172 38266 23219 20353 181007 207238 168880 16514 20492 19352 56673 44580 44220 20022 17922 33333 574217 36585 23873 27866 6.10798 \N \N \N (1308.0778, 7750.277)(1309.0812, 6529.0967)(1310.0833, 2809.2656)(1311.0828, 881.70135) C51 H76 N O2 P S 6493 9386 6296 102421 117726 100340 11434 11185 9274 20537 22071 11009 33175 22081 22137 16001 19861 14587 40818 42861 10373 17014 17090 14773 20989 13511 25796 29298 25206 16727 22170 16889 15215 15164 18434 25533 18143 15429 39507 19810 16849 16751 6.00098 \N \N \N (399.76987, 833.8708)(798.5414, 2057.477)(799.5452, 1093.2887)(800.54755, 498.74243)(820.5271, 775.2986)(821.52576, 469.4269)(822.5257, 1562.1239)(823.5268, 833.5848) C16 H39 N10 \N \N \N \N \N \N \N \N \N \N \N \N \N 33734 \N 4958 5050 6265 \N 10387 \N \N \N 2634 2999 2753 3431 \N \N \N \N 4476 1704 1894 3430 4852 2876 4492 18411 5885 3623 3929 1.49701 \N \N \N (372.34317, 551.5516)(373.33984, 114.57556)(394.32544, 870.22546)(395.3232, 242.63704) C23 H49 N4 O3 18685 11101 19008 46585 47913 47717 13412 12119 11147 14289 15581 12941 99597 86467 50497 10185 10109 9921 23375 18352 6394 6711 7177 14945 15204 13838 12661 13612 11689 29470 105779 14844 12556 12879 12271 20301 20436 23148 21361 8814 8470 8207 2.07401 \N \N \N (430.38937, 2969.6814)(431.38974, 849.9497)(432.3879, 149.03488) C38 H78 N15 P4 18534 \N 14486 44753 43461 47655 46626 62740 54241 25896 32466 29325 22956 19580 11183 \N \N \N \N \N 976 \N \N 3025 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.46199 \N \N \N (869.55835, 1062.7582)(870.565, 560.1119)(891.4883, 328.32) C40 H80 N10 O2 S 11488 3098 10980 59587 61361 60313 54786 60078 56596 27248 28662 25219 11318 \N 4570 13865 18070 16290 4880 \N \N 5313 4819 11828 14804 13435 4238 5542 \N \N \N \N 8149 6781 9756 10552 15693 11713 \N 8940 7294 6034 2.47001 \N \N \N (383.3102, 1252.3821)(383.81955, 531.57526)(765.62604, 958.8662)(766.6279, 465.5094)(767.6278, 150.07085)(787.6071, 534.87317)(788.60925, 499.9991)(789.60535, 168.37105) C50 H97 N2 O 14107 4006 16709 71875 72759 72418 31573 33359 36668 28821 32820 29676 28158 23122 13344 6546 6645 4116 \N \N \N 5640 4537 5534 \N 5379 5745 5947 6085 3575 2265 2680 5373 5134 \N 5681 5214 5689 \N 6655 \N 5794 6.32897 \N \N \N (742.76886, 1931.33)(743.77466, 810.54425)(744.7798, 233.58551)(764.7574, 316.9637)(765.76166, 176.32819) Citranaxanthin Esi+ 2.2090037 37375 10486 9846 40182 47160 49592 42697 47039 9001 41022 42017 41176 40576 40353 11693 \N 30121 \N \N \N 16636 4639 14956 6200 \N \N \N 3038 4816 \N 37011 34051 5217 28953 4140 \N 3818 \N \N \N 33202 \N 2.20900 HMDB36883 \N \N (457.34778, 2790.837)(458.35028, 827.33746) C22 H47 N Esi+ 1.5250041 19409 21961 21345 109527 100872 \N 19940 19420 20061 26445 25283 24474 18017 19464 30040 22678 22734 25754 60358 80126 24083 23586 24534 22756 23737 22577 156898 217219 162036 27626 31311 29147 262403 268398 285687 30040 29386 30672 \N 168269 164884 165109 1.52500 \N \N \N (326.37732, 14477.628)(327.37936, 3525.0945)(328.38004, 480.51025) C31 H67 N4 42660 12849 42528 37259 32922 35738 31648 31808 34391 29940 34562 29739 48443 45672 21094 349 2201 2965 8995 3247 3560 3790 \N 2904 \N 1975 10705 11616 9334 2653 \N 2027 6355 5966 5618 \N \N \N 22441 4228 \N 3434 9.06486 \N \N \N (496.54385, 1289.2947)(497.5464, 451.3165)(498.54367, 136.455) C20 H45 N4 O2 \N \N \N 35826 33300 33437 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3.96798 \N \N \N (374.3629, 4209.0864)(375.36276, 1078.6066)(376.36368, 394.87668) Docosanamide Esi+ 5.4669886 63610 17423 23512 \N \N 4964 44861 43780 47494 23317 65009 46564 16728 13112 \N 11034 \N \N \N 12791 5132 13346 4756 2210 4370 \N 27020 29906 25848 \N \N 27108 7175 7983 \N 2651 \N 3480 12607 11582 6700 9116 5.46699 HMDB00583 \N \N (340.35654, 1600.9369)(341.35477, 373.07773)(342.36014, 165.50609) C60 H113 N8 O7 P3 S2 48816 49032 48473 \N \N \N 30953 32202 25750 24408 26036 26449 32119 29287 38318 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 739 \N \N \N \N \N \N \N \N \N \N \N 5.79196 \N \N \N (1215.7461, 2181.8784)(1216.7491, 1783.7944)(1217.7538, 931.3477)(1218.7565, 413.5425) Esi+ 5.061028 \N \N \N \N \N \N \N \N \N \N \N 66769 27585 27226 15741 \N \N \N \N \N \N \N \N \N \N \N \N 21962 \N 11374 \N \N \N \N \N \N \N \N \N \N \N \N 5.06103 \N \N \N (664.71027, 3754.825)(665.20917, 393.2667)(665.71387, 1421.42)(666.2125, 279.612)(666.7221, 320.866)(667.2231, 63.15333) C43 H85 N11 O P4 11588 \N 10186 99328 101462 92887 20917 20466 19244 18329 19512 18744 16327 19366 12518 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.52199 \N \N \N (896.5953, 446.09354)(878.5859, 951.3613)(879.5899, 519.4821) PE(20:4(5Z,8Z,11Z,14Z)/22:5(7Z,10Z,13Z,16Z,19Z)) \N \N \N 34361 \N \N \N \N \N \N \N \N \N \N \N \N 28449 16833 58919 27251 \N 18816 \N 33376 39639 \N 43068 57366 \N 33287 19751 37248 39587 37090 27235 36003 25134 22786 24704 \N 26132 18587 5.73899 HMDB09407 C00350 \N (407.7867, 504.36)(814.539, 1798.6504)(815.535, 994.21954)(816.53644, 417.11615)(838.5127, 1495.9343) Esi+ 4.1599865 42012 12733 43157 \N \N 8474 24941 28831 24695 50615 53925 52629 40604 42139 22730 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3319 \N \N \N 4.15999 \N \N \N (438.5003, 1968.6278)(439.504, 664.06287) Stoloniferone O 43208 \N 42778 30846 29417 \N 41060 \N 36399 \N 32285 \N 20588 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3.25099 \N \N LMST01031100 (214.16374, 244.33714)(427.31546, 2186.5112)(428.3152, 557.15753)(429.31323, 56.499996) C49 H75 N10 O P 29041 27397 34593 \N 35442 35496 34554 33104 30364 31772 38190 38111 43456 36974 35628 \N \N \N \N \N \N \N \N \N \N \N \N 115925 \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.17596 \N \N \N (848.6007, 950.78656)(849.59235, 626.84595)(850.58826, 1084.4713)(851.579, 761.06287)(852.5827, 734.1)(830.5818, 709.17523)(831.5783, 506.49133)(832.58563, 807.43536)(833.583, 1070.3534) C28 H34 N3 S \N \N \N \N \N \N 33546 38171 31789 24920 37367 32806 41176 36945 \N 37475 41419 38295 26576 48739 19532 18856 23838 22369 20607 20423 36718 48240 35038 25166 20241 23682 22708 24296 22606 20773 19936 21055 \N 21926 22970 21703 1.03174 \N \N \N (223.13033, 3503.389)(223.63354, 1127.0566)(224.13142, 281.32385)(445.26495, 1294.0936)(446.27084, 445.88403)(447.26767, 1041.7458)(427.2534, 451.02063)(428.2644, 124.611435) C40 H79 N11 O P S4 \N \N \N 69797 72784 74209 \N \N \N \N 17374 15429 15327 7462 4682 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7.10396 \N \N \N (889.51556, 955.0012)(890.5202, 462.62503)(891.5141, 344.87668)(911.504, 282.70428) Trigoneoside XIb 15173 2850 14766 72707 76160 74195 4632 \N \N 41192 42898 42366 27800 22377 13525 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7.35394 HMDB36485 \N \N (929.4716, 813.2123)(930.4759, 382.30002)(931.48724, 137.5209) Nilvadipine \N \N \N 54861 55560 54502 25374 24744 26316 \N \N 1507 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.43901 HMDB15657 \N \N (1194.3588, 468.00284)(1194.859, 695.60004)(1195.362, 653.12006)(1195.8624, 555.80145)(1196.363, 414.9114)(1196.8625, 474.58746)(1197.3663, 289.14502)(1197.8595, 342.30002)(1198.3661, 327.36)(1198.863, 356.70004) S-(Formylmethyl)glutathione \N 10714 \N 21544 \N 16898 50556 51123 47875 40690 43810 42471 \N \N 21619 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.02398 HMDB60507 C14871 \N (1070.2903, 670.853)(1070.7917, 867.96906)(1071.2742, 1101.482)(1071.7654, 1026.154)(1072.2642, 614.655)(1072.7625, 320.35)(1073.2644, 145.70999)(1073.7684, 126.1825)(1074.2738, 141.71) dodecanamide Esi+ 1.3420073 \N 12912 \N \N \N 50744 \N \N \N \N 30364 26075 46950 28850 47337 \N \N 3597 13245 17207 \N \N \N \N 7381 \N \N \N \N \N \N \N 5761 \N \N \N \N \N \N \N \N \N 1.34201 \N \N LMFA08010001 (200.20116, 3283.905)(201.19896, 542.15753) C20 H41 N9 O P \N 14994 \N \N \N \N 44005 49491 44693 \N \N \N \N 20578 \N 46237 42542 39431 29539 \N 27316 29538 \N 37348 42714 38311 27783 33068 29815 17666 22022 20978 30286 37689 31214 33985 38775 33986 \N 33805 31469 31856 2.47001 \N \N \N (228.1576, 1105.0828)(228.65572, 405.01306)(229.14714, 543.1533)(455.31308, 1462.2955)(456.30533, 779.1175)(457.3099, 923.3813)(458.31284, 482.39346)(459.29825, 452.96524)(493.28052, 912.1492)(494.2805, 225.00124)(477.307, 92.945) C50 H88 O3 S 42398 11957 41270 42534 43682 42073 37595 38749 37729 31798 33685 32333 37613 32794 15539 12564 12477 13973 30017 35602 9798 9729 9123 12203 11175 11861 18198 22890 17260 7020 8772 7538 11850 11461 10808 7266 7341 9169 41230 13467 12048 12766 3.29801 \N \N \N (769.65424, 2351.3777)(770.6564, 1428.3735)(771.65515, 605.5324)(772.65204, 108.716)(791.6258, 231.86853)(792.6248, 162.00092) C42 H83 N11 O2 S2 13350 \N \N 42820 42541 40522 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.32196 \N \N \N (838.6252, 717.2834)(839.6289, 346.36337)(840.623, 161.67332)(860.60895, 786.345)(861.6004, 528.805) Cassaidine Esi+ 2.6980045 28728 12158 28034 53747 50929 50608 5737 7115 8464 49315 54351 52908 50391 45785 24916 33004 35737 38396 \N 5925 2102 \N \N \N 5825 5636 \N 4694 4705 \N 14355 11293 \N 4697 \N 5241 5525 6032 93630 2854 \N 3455 2.69800 \N C08669 \N (408.30838, 3842.2678)(409.3082, 1117.0148)(410.30484, 411.40332) Antibiotic GR 95647X \N \N \N \N \N \N 41697 38088 30483 27762 \N 35948 \N 35318 \N 32675 32729 33429 \N 35618 18597 18608 22617 32406 33625 24977 39539 45296 25104 44113 26553 29925 32039 34098 20730 29169 23647 35996 \N 27151 31708 26790 1.03433 HMDB33034 \N \N (223.13004, 2832.6956)(223.63351, 915.44196)(224.1303, 224.84738)(445.267, 1159.0065)(446.27338, 392.3015)(447.2669, 1049.0939)(427.25217, 417.86414)(428.26282, 114.22166) C27 H30 N3 O2 P 26753 15307 31776 \N \N \N 27247 31205 27663 51392 53232 50399 40451 38849 24638 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.01000 \N \N \N (460.21252, 3559.4968)(461.22485, 1034.3641)(462.22684, 161.13637) Stigmatellin Y Esi+ 1.7890052 24845 10540 24452 \N 40424 39601 40133 40213 38305 42018 44001 41797 41017 39348 23815 11081 18545 16143 119893 149119 19898 19830 22424 17346 14624 17057 50661 54991 46412 40753 44653 38958 30223 29518 30374 14785 13690 17725 59522 18018 15961 14461 1.78901 \N C12150 \N (485.332, 57.67)(523.365, 458.82346)(502.32114, 696.07916)(507.27277, 2619.7625)(508.2771, 836.4117) C45 H91 N9 O S 37610 21528 36043 61738 \N 36041 34738 37169 34406 31858 28924 32825 36826 36270 26716 13379 \N \N 8100 \N 11049 \N 8076 \N 11716 10006 12576 10763 12641 \N \N 9663 14728 14875 11335 9987 \N 13797 \N 15378 \N \N 6.05398 \N \N \N (806.7167, 1644.3179)(807.7184, 913.65405)(808.7067, 355.40463)(844.6569, 278.09857)(845.6613, 153.5553)(846.66345, 293.64236) PG(16:1(9Z)/18:3(9Z,12Z,15Z)) Esi+ 7.0949483 \N \N \N \N \N \N 35212 \N \N \N \N \N \N \N \N 282706 282385 322064 726649 867839 301790 296960 296934 248522 262658 235862 511585 621262 519153 236611 256553 241838 230017 232539 243887 200401 179240 197505 729196 269053 234095 266615 7.09495 HMDB10592 \N \N (1485.9615, 157.94)(743.4837, 5465.524)(744.48676, 2355.811)(745.4793, 858.4804)(781.44324, 213.42517)(765.4683, 4898.2905)(766.4718, 2212.1035)(767.47034, 820.32263) 2,3,9-Trimethoxypterocarpan 49780 77213 47371 \N \N 15432 27643 19555 20327 27984 25499 28343 26231 \N 58093 34885 25395 38189 34759 34626 24151 39553 32379 34002 51465 39044 94726 105106 90548 51280 53490 29948 36396 39407 34645 42154 35731 41741 49180 38181 36444 35333 1.05500 HMDB33787 \N \N (315.1241, 1837.6316)(316.1277, 286.43948)(332.15646, 422.39)(337.10645, 5814.644)(338.11176, 1175.1853) 4'-Isopropylacetophenone 49976 23975 52522 \N 12246 15525 40971 38961 43236 51031 44197 54420 27128 23247 18676 16682 12449 \N 88906 14845 18590 19844 22098 \N 14058 \N 30895 42769 34695 43161 44289 41520 21110 24097 22488 12917 15079 17699 48961 17711 \N 14899 0.92900 HMDB32025 \N \N (347.19025, 874.5198)(348.1891, 128.67308)(163.11182, 5475.2236)(164.11221, 744.2653) C19 H26 Cl N \N 14741 \N \N \N \N \N \N \N 38390 43870 43565 42008 38808 27183 \N \N \N 104631 141583 \N \N 16956 \N \N \N 39101 51421 38804 37622 39153 36019 25739 \N 24085 \N \N \N 103806 \N \N \N 0.92500 \N \N \N (630.01294, 467.0308)(630.3512, 171.57)(631.3499, 496.1875)(304.18124, 802.6064)(286.18198, 198.59785)(326.16428, 7050.346)(327.17618, 2087.219)(328.16284, 2723.7144)(329.17273, 1044.4563) Esi+ 5.338 \N \N \N 25199 23508 26662 \N \N 19990 \N \N \N \N \N 82260 283353 290929 312380 450965 416680 214432 220692 213279 242737 232829 221095 372646 399861 369851 186234 200497 192501 237003 237630 230927 192195 186038 212828 375302 246798 237339 229486 5.33800 \N \N \N (1070.2933, 1492.5669)(1070.7928, 1975.6685)(1071.2936, 1362.7412)(1071.7886, 773.07135)(1072.2948, 296.08252)(1072.7681, 246.31891)(1081.3645, 7950.0454)(1081.8657, 8707.773)(1082.3676, 5535.9556)(1082.8683, 2709.9956)(1083.3796, 1404.8513)(1083.9053, 753.4746)(1084.2954, 375.925) C40 H79 45486 \N \N \N \N 29495 31746 31613 \N 37908 38398 37370 32472 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.36400 \N \N \N (280.31186, 6699.9683)(280.81155, 486.00247)(281.31393, 864.96747)(302.79837, 202.00334) C45 H93 N 22482 8202 21992 88399 91814 86110 \N \N 10518 16356 17018 15790 \N 13971 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 8.93793 \N \N \N (648.73395, 2020.9309)(649.7374, 1019.75446)(650.7361, 411.21402) C48 H83 N10 S \N \N \N 68963 70387 69394 1948 \N 1391 \N \N \N \N 2158 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.69998 \N \N \N (832.66034, 2746.0652)(833.6608, 1550.7919)(834.65796, 522.045) C36 H78 N19 O5 P \N \N \N \N \N \N 54192 53473 53973 8715 8658 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.94701 \N \N \N (888.6244, 1972.264)(889.6263, 909.07404)(890.6299, 256.134)(910.60547, 1480.734)(911.60333, 718.886)(912.60046, 226.772) C21 H47 N4 52941 20367 50986 17040 19811 19105 31411 33647 32851 48750 48754 47295 44923 46061 24398 6637 6682 7171 34131 38356 8812 9740 8793 6798 6724 6215 20114 21476 19669 12049 13165 11716 12328 10716 11617 4297 4505 5879 33448 10114 9526 9061 6.84296 \N \N \N (356.3877, 3730.1228)(357.3905, 960.53357)(358.39062, 160.4529) PC(14:0/14:0) 20915 5888 19181 98731 98096 94831 9404 9021 8351 23686 25530 23249 42714 38912 20235 89290 92560 103142 280399 350004 69236 70725 70065 78587 79690 76031 163096 223153 169854 78180 71684 71821 71287 71187 76304 66745 65942 70238 325758 73372 71350 71130 4.52700 HMDB07866 C00157 \N (678.5056, 3135.591)(679.5065, 1431.5533)(680.506, 386.41562)(681.50024, 93.177376)(700.48895, 1219.4677)(701.5015, 546.17694)(702.5011, 189.88501) C54 H99 Cl N6 O3 P3 43977 18783 \N 36629 34532 \N \N 41829 \N \N 44194 \N 36915 30521 \N \N 16894 \N \N \N \N \N \N 18459 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 14727 \N 1.03700 \N \N \N (505.09048, 1266.845)(505.59073, 911.4283)(506.07935, 936.37836)(506.49304, 637.13666)(506.82996, 373.47998)(513.3545, 2100.8508)(513.8559, 1403.9264)(514.35596, 1085.5173)(514.85895, 370.66092) Docosanamide Esi+ 5.470991 64432 15180 40720 \N \N 6958 26328 17505 44139 34645 42915 68255 35196 35195 \N 11638 14023 12877 33953 24525 6432 13963 9088 \N 4643 \N 27238 30101 27176 19054 19760 29761 8511 19518 20632 2732 \N 3916 28474 11016 6845 10316 5.47099 HMDB00583 \N \N (340.35654, 1827.846)(341.35617, 406.52582)(342.35986, 157.51357) PC(16:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z)) \N \N \N 56299 56851 47173 \N 8752 \N \N \N \N 11348 \N \N 125719 113157 148030 504225 700339 \N \N \N \N \N \N 215448 301613 189998 \N \N \N \N \N 136579 \N 83839 \N 913440 \N \N \N 5.02001 HMDB08017 C00157 \N (778.5355, 11737.068)(779.5377, 5472.0835)(780.55066, 9917.211)(781.55615, 5761.3145)(782.56226, 2452.3433)(783.55396, 1013.67365)(800.528, 134.28)(801.5129, 500.345) (all-E)-6'-Apo-y-caroten-6'-al Esi+ 1.8610023 33048 28652 33881 41822 40334 36283 37066 38218 35798 34927 39188 36172 \N 36626 34009 \N \N 8221 \N \N 8462 7532 \N 9662 15796 \N 17969 \N \N \N 17242 \N \N 15182 \N \N \N 8573 \N \N 15905 14820 1.86100 HMDB40118 \N \N (443.3323, 2120.08)(444.33743, 686.1096)(445.3316, 140.94002) C16 H41 N7 O2 42819 17724 36892 31226 27915 36523 34212 36927 34561 46407 42285 42109 45446 44441 25240 11396 11815 13737 26081 36005 15232 12257 12372 10451 12402 12576 18170 18473 16529 16452 20381 17035 15688 14873 17504 11457 11317 12402 29301 15509 15627 15516 1.79301 \N \N \N (364.33893, 5261.626)(365.34088, 1277.9292)(366.3378, 156.61162) C42 H87 N9 O3 S \N \N \N \N 41154 \N 35077 33180 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.44703 \N \N \N (798.6701, 1795.29)(799.6671, 1090.4)(800.6802, 199.53)(820.6553, 2862.0032)(821.65753, 1516.1632)(822.6545, 591.55) Sorbitan palmitate 45729 12167 41764 30786 35821 35404 43295 44438 43150 36660 39389 36604 43348 38317 20882 19819 17616 21906 52829 64764 \N 10856 12003 14160 15643 18763 27230 35254 26973 16373 20082 16586 18836 17628 17803 \N 11494 10663 80228 17071 16449 17477 1.97201 HMDB29887 \N \N (403.2966, 395.09735)(404.2953, 147.87692)(405.29507, 333.872)(420.32968, 655.0282)(421.33047, 277.45892)(422.3329, 358.10666)(425.2863, 3479.4832)(426.29047, 927.85974) Halaminol A Esi+ 1.6690049 35500 12324 36250 69535 67540 68937 28679 26636 28443 33192 35268 32767 28828 28223 15698 15104 15251 16567 36367 50064 10727 11500 11956 12145 13090 13017 23506 30760 22914 14121 16158 14209 15665 16609 18503 11333 11759 13401 73273 15909 13643 14815 1.66900 \N \N LMSP01080034 (228.23135, 3799.2087)(229.23221, 639.198)(250.20996, 804.43677)(251.2122, 140.07689) PC(15:0/16:1(9Z)) Esi+ 5.122005 \N \N \N 59164 14020 \N \N \N \N \N \N \N \N \N \N 65976 63313 56166 105236 205562 45205 53640 52968 63455 53650 63332 131125 450686 137458 56281 282035 271396 66972 45494 73840 69837 65572 262990 283412 53927 250099 245114 5.12201 HMDB07936 C00157 \N (718.53644, 4115.9917)(719.5377, 1504.8453)(720.53827, 421.83002)(740.5207, 5270.8716)(741.5218, 3048.3271)(742.52814, 2225.0977) C22 H53 N8 O3 P \N \N \N 41080 40268 28453 \N \N \N \N \N \N \N \N \N 17821 18663 10548 12632 22215 13683 12904 13778 13357 11058 12051 13163 11736 12008 11518 11317 20376 17359 18980 10856 9017 15456 18204 38905 13633 11819 12005 1.78801 \N \N \N (509.40646, 323.11002)(510.40494, 80.73201)(526.42993, 1177.2743)(527.4276, 361.50333)(531.3829, 989.88104)(532.3785, 374.47894) 10,20-Dihydroxyeicosanoic acid 52926 16224 40968 52178 47441 50293 22134 22425 27944 30825 27945 29528 41795 62861 23843 \N \N 11320 25389 30652 \N \N \N 26232 23442 24332 12460 18989 15908 116796 128986 21985 9805 12365 \N \N 11619 12945 24642 \N \N 9756 2.58900 HMDB31923 \N \N (711.5695, 354.67334)(712.57196, 271.02002)(345.30057, 1576.8927)(346.29843, 467.72736)(327.28928, 187.61568)(362.32233, 787.7773)(363.31833, 183.6184)(367.2801, 2949.079)(368.28174, 706.68066)(369.28354, 288.47238) PI(18:1(9Z)/20:3(8Z,11Z,14Z)) \N \N 3046 54575 58219 45944 \N \N \N \N \N \N \N 21508 \N \N \N 71848 121217 178207 73131 72430 69421 81684 87835 55710 99839 102393 97115 62383 67952 39022 71394 73941 67787 62348 75352 75277 103640 \N 59423 58727 6.02598 HMDB09843 C00626 \N (887.55115, 1146.494)(888.5508, 728.20294)(889.5403, 508.01385)(909.5436, 1402.517)(910.55383, 855.5529)(911.55743, 442.99863) C44 H77 N2 O2 P4 \N \N \N 35004 38577 \N \N \N \N \N \N \N \N \N \N 27533 27859 \N \N \N 31873 \N 35764 \N \N \N \N 31865 \N 26845 43699 \N \N \N 10212 26645 32915 40111 \N 49425 29696 39829 5.33698 \N \N \N (790.5005, 1379.8406)(791.5045, 724.62067)(813.1305, 955.78)(814.13074, 606.8944)(814.5045, 383.65997) C25 H45 N2 P S2 \N \N \N 35026 \N \N 38719 \N \N \N \N \N \N \N \N 39258 36525 \N 28674 36704 26030 33010 35800 \N 29187 31101 32718 34841 \N \N \N \N 35862 33358 29635 \N \N \N \N 27421 31870 \N 1.03401 \N \N \N (235.14632, 1606.5364)(235.64114, 454.20285)(236.14697, 224.81712)(469.28702, 622.20874)(486.31775, 396.07776)(491.26898, 2914.456)(492.26776, 1493.3745) Esi+ 3.1850083 33868 10939 34007 38969 42259 42402 41239 42912 44729 41168 41788 44569 38391 38472 17394 17596 17600 21468 57027 81900 12305 13648 14773 \N 17915 15401 \N 33233 26603 \N 29855 27778 19875 17169 19194 12859 13609 16712 79307 20921 20431 18657 3.18501 \N \N \N (805.8992, 871.4919)(806.89795, 289.61725)(807.8975, 67.122856)(392.45966, 2809.3838)(393.46506, 518.20593)(414.44608, 2577.3677)(415.45258, 231.54329) Esi+ 1.3209974 \N \N 35195 71112 65724 63519 \N 15496 \N 16075 19463 \N 36257 29356 17419 \N \N \N \N 61512 \N \N \N \N \N \N \N \N \N \N 10610 \N \N \N \N \N \N \N 80398 \N \N \N 1.32100 \N \N \N (99.07256, 11899.993)(100.071625, 713.7123) C42 H64 N4 O3 P 39039 22303 38537 \N \N 13500 39340 37035 38937 44323 43308 44289 45197 42562 32692 \N \N 2448 6399 8248 \N 1996 \N \N \N \N 2508 3871 3579 4921 5337 4655 \N \N 2391 1954 \N \N 3261 2140 \N 2237 6.18497 \N \N \N (704.4796, 1756.0447)(705.4808, 954.90607) > limit Esi+ 5.454 \N \N \N 37067 \N \N \N \N \N \N \N \N \N \N \N 60668 61324 71482 78065 62737 45617 45630 46756 54773 53987 52280 109172 132287 112643 49208 54318 55477 61389 63029 57372 53540 51115 56844 77463 53191 54322 53102 5.45400 \N \N \N (1498.0741, 756.4061)(1498.582, 611.0014)(1499.0803, 1053.2223)(1499.5867, 690.65424)(1500.0758, 841.23126)(1500.589, 358.7422)(1520.0743, 703.7928)(1520.5758, 517.06165)(1521.0717, 694.6421) alpha-Tocopherol acetate 33138 13874 34426 56789 61286 58837 \N \N \N \N \N \N 19824 19053 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.89491 HMDB34227 \N \N (474.3456, 1456.8351)(475.34906, 462.8225)(476.33615, 116.94)(490.4256, 2188.5474)(491.4272, 1043.89)(492.42224, 672.59503)(495.38168, 505.3025)(496.39362, 223.846) Halaminol A 35494 13388 36620 70690 68744 70138 29161 27076 28663 34309 35733 33599 30168 28386 15985 15104 15251 16911 37778 50162 11076 11918 11956 13145 13472 13168 23506 30076 22914 15059 16158 14543 16142 16609 18503 12004 12771 13752 75625 16058 13697 14815 1.66800 \N \N LMSP01080034 (228.23135, 3799.2087)(229.23221, 639.198)(250.20996, 804.43677)(251.2122, 140.07689) PE(O-16:0/12:0) 18535 5795 17800 59562 59803 58169 57248 59266 56318 30460 32792 30972 17542 16918 \N 15919 16209 18298 \N \N \N \N \N 15468 16260 16101 \N \N \N \N \N \N \N \N \N \N 12042 \N \N 7881 \N \N 2.47200 \N \N LMGP02020021 (622.4694, 2361.165)(623.47375, 1423.8458)(624.48566, 1740.0287)(311.73993, 401.69046) C45 H32 Cl N10 O30 P4 \N \N \N 27752 24274 \N 71100 70701 73855 21909 25645 22917 22246 \N 11980 \N \N \N 4163 \N \N \N \N \N 1194 \N \N \N \N \N \N \N \N 2922 \N 2507 \N \N 23937 \N \N \N 3.27301 \N \N \N (676.509, 284.18716)(677.00806, 187.01833)(677.4978, 270.94)(693.53, 954.15686)(694.03424, 518.0969)(694.5299, 549.0963)(698.4981, 326.2747)(698.9893, 214.66713)(685.01953, 320.32547)(685.5228, 645.0425)(686.0211, 210.9275)(687.501, 282.8325)(687.99854, 116.40429)(688.5018, 318.14572) C40 H81 Cl N9 S3 50485 32345 42442 \N \N 11034 39023 39525 31806 45956 42575 38222 36373 44107 30460 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.22697 \N \N \N (819.54987, 1296.9825)(836.5821, 1152.2177)(837.58295, 641.35614)(838.57465, 747.86255)(839.565, 505.9555)(841.52454, 400.1189) Esi+ 0.9990023 35834 18183 37291 8883 8301 9201 33085 32227 31722 68187 71917 69168 52657 50340 33363 7297 7617 8983 83452 105171 16873 16849 17809 7493 8300 8506 41846 53770 40711 27462 30238 27339 15340 15326 16795 15608 14283 15001 70834 18595 19430 18923 0.99900 \N \N \N (377.43024, 4837.0415)(378.43402, 721.3317)(394.45963, 3490.301)(395.4638, 637.6077)(396.46277, 100.68833) C40 H73 N7 P S 57035 25346 56801 45110 47316 45002 28264 28640 28566 26968 28058 27114 47727 42086 27265 16722 17301 16844 7693 7565 18008 18038 17210 36047 34532 30776 22298 24663 24159 94907 104796 30391 23874 24108 22018 20305 20053 21836 24133 22249 20322 19948 7.55493 \N \N \N (715.5452, 3723.8105)(716.5478, 1757.119)(717.5498, 507.4676)(718.555, 102.10095) PE(16:0/20:0) 8569 \N 9488 7009 \N 5138 \N 3162 2914 98110 102481 103787 45474 47625 16549 52322 55577 67714 9057 13416 3290 3338 4020 15603 14450 14497 21462 31697 22459 16286 18298 9856 4127 4609 4982 16885 15562 17868 439360 8727 8169 7728 3.17101 HMDB08932 C00350 \N (748.58386, 4543.46)(749.5851, 2352.9268)(750.58527, 654.88104)(751.5806, 266.4431) Esi+ 6.4439726 1767 \N \N \N \N \N \N 78214 80862 \N 19941 \N 7550 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.44397 \N \N \N (762.8352, 2909.2458)(763.3182, 296.51196) PA(20:1(11Z)/0:0) 35574 9944 35121 \N \N \N 37020 36651 37122 48052 50940 49030 48231 42100 23440 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.18197 \N \N LMGP10050026 (1415.8662, 3447.922)(1416.8691, 3248.577)(1417.8726, 1604.3534)(1418.8815, 576.3925)(1419.8844, 159.63446) 11,12-dihydroxy arachidic acid Esi+ 2.5870044 42350 18685 43221 55399 52990 56109 23178 23792 28341 31981 29856 31342 \N 68203 23553 \N \N 12177 28206 35135 \N \N \N 26728 24227 24782 14419 26963 17397 115640 125857 22080 9199 12886 11076 \N 12032 14305 34112 \N \N 8949 2.58700 \N \N LMFA01050095 (345.3008, 1459.0007)(346.2983, 417.42)(347.28995, 230.93285)(327.2136, 373.98)(328.21585, 289.932)(362.32175, 739.6721)(367.27982, 2714.974)(368.28143, 654.41315) C38 H15 N O4 S4 10393 3342 10141 10092 9811 \N 3862 3851 3856 \N 150152 142835 59552 59771 25757 95548 98422 108327 10174 14521 4622 5194 5098 23503 24820 22733 31981 43578 30859 31003 33128 14815 \N \N \N \N 28167 \N 435857 12055 11298 10939 3.72801 \N \N \N (339.5044, 7147.2427)(340.00504, 391.194)(340.5087, 990.0147)(677.9961, 2003.4792)(678.9988, 1026.5022)(679.99194, 713.66003)(699.9739, 296.06998) C31 H63 N7 64872 24311 72274 \N \N \N 37341 \N 38775 7815 33813 108380 15001 9497 5788 \N 2690 2566 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4983 \N \N \N 6.43497 \N \N \N (536.6101, 6059.686)(537.61285, 2452.02)(556.50464, 539.356)(557.50366, 295.1525) C59 H19 N14 O24 11507 \N 10788 91945 90060 89672 42286 42991 40151 26303 25959 27266 16492 16649 4441 8961 7873 7417 \N 103538 5363 5614 4590 8951 8110 6868 6706 6399 7123 \N 2495 1681 5943 6690 5624 5117 6041 7394 7067 6298 5288 5607 6.33198 \N \N \N (1308.0768, 1698.3798)(1309.0789, 1448.5477)(1310.0781, 662.3193)(1330.0525, 599.9929)(1331.0453, 548.87115)(1332.0425, 255.1441) 20, 22-Dihydrodigoxigenin \N 13456 31500 43969 44124 41283 39091 38223 36789 48009 47608 \N 36630 39372 \N 30508 30180 34274 78223 95745 26818 28605 27935 30644 28859 28001 40547 47760 43179 41698 46185 42245 27719 29383 30227 29179 24197 26288 80404 31396 32559 35464 1.61000 HMDB60730 \N \N (393.2544, 356.66156)(394.2513, 159.80428)(395.25766, 504.245)(375.2498, 4258.3716)(376.25452, 1153.0527)(415.2495, 147.8104) C20 Sulfatide \N \N \N \N 38345 \N \N \N \N \N \N \N \N \N \N 30452 \N 39590 32274 \N \N \N \N \N \N 36454 \N \N \N 24907 26230 \N \N \N 15961 25151 \N \N \N \N \N 4315 6.03198 \N \N LMSP06020010 (836.59424, 1764.6174)(837.6002, 812.79004)(838.61725, 147.495)(818.52466, 757.8744)(874.6697, 182.10556)(875.6739, 91.05666)(876.6853, 109.34889)(858.5934, 837.486)(859.5928, 226.88571)(860.59326, 269.1967) C22 H46 N13 O \N 33942 \N 45416 44033 42375 38043 37107 \N \N 30271 \N 38577 \N 35362 16943 18995 9865 12085 12063 13209 13439 13302 22149 11370 10517 12952 12442 11824 11225 28669 \N 18089 18891 18427 10107 14915 18130 40852 10776 11628 11738 1.78601 \N \N \N (509.40805, 336.75455)(526.4302, 1367.6251)(527.42896, 431.3087)(528.429, 80.77625)(531.3848, 1114.0631)(532.3813, 467.76184)(533.3845, 111.753006) C57 H26 N14 O20 P3 3987 \N 3411 140243 149248 132440 6432 6896 5490 15807 20669 16962 20483 12318 3377 \N \N \N 11240 9638 \N \N \N 4029 \N \N \N \N \N \N \N \N \N \N 6678 \N \N \N 17073 \N \N \N 5.79800 \N \N \N (1320.0731, 2207.3115)(1321.0765, 1704.8662)(1322.077, 712.1789)(1323.0806, 445.72107)(1324.0839, 319.06) C20 H43 O2 P S2 35000 13315 33183 27083 28163 26962 47187 47240 46714 56165 57063 52313 43851 38777 24149 26344 29978 33404 72388 93486 20711 22535 21291 27402 25655 26970 35798 44678 37143 47295 51878 48966 26934 26661 26029 26837 24533 29009 \N 34456 31204 30388 1.66400 \N \N \N (411.25043, 5865.9575)(412.25476, 1634.9989)(413.26056, 765.9486) C32 H68 N9 O4 P 43918 \N \N \N 30001 \N \N \N \N \N \N \N 41538 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.18092 \N \N \N (674.5184, 165.24666)(675.51886, 168.86)(696.50244, 2578.557) C32 H53 N26 \N \N \N \N \N \N 38492 38136 38936 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 517 \N \N 7.58902 \N \N \N (802.50195, 567.935)(803.50616, 284.5675)(824.4837, 533.18665)(825.49023, 268.91666) C32 H69 N4 46433 16490 46415 37345 39108 38509 37371 37614 38729 39040 39358 38633 50168 50321 22341 3015 3678 3980 8018 \N 3841 3938 3572 3878 3047 3257 13040 13725 12746 2786 3095 2813 7450 6542 6531 \N \N \N 26575 5785 4535 4797 9.62781 \N \N \N (510.5595, 1849.9359)(511.5626, 683.7226)(512.56384, 241.92116) C39 H51 N4 P 39413 15344 38817 33260 34677 34492 42885 43880 44614 41334 43747 42695 49538 49660 25920 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.50797 \N \N \N (607.39136, 2087.6707)(608.39557, 927.038)(609.40515, 254.48932)(645.3515, 148.30833)(624.41785, 908.31067)(625.4089, 834.77)(626.4118, 211.72667)(629.3735, 1458.4528)(630.3776, 616.81134)(631.3859, 98.608574) C59 H19 N14 O24 Esi+ 6.331984 11507 \N 10870 93623 92832 91786 42645 42991 39995 26160 25959 27163 16308 16649 4441 8834 7873 6989 443 103538 5477 5437 4415 8943 7758 6602 6397 6261 7124 \N 2495 1681 5887 6334 5624 \N 6041 7058 7067 6298 5103 5607 6.33198 \N \N \N (1308.0768, 1674.8256)(1309.0791, 1429.281)(1310.0782, 670.6679)(1330.0527, 610.3313)(1331.0459, 559.3767)(1332.0435, 258.5503) C37 H61 N21 \N \N \N 38137 36062 77944 21406 20407 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6556 \N \N \N 7461 10332 \N 5960 \N \N \N \N \N 11353 \N \N 6.36196 \N \N \N (400.7779, 968.66797)(401.27875, 489.83603)(802.5586, 1487.1322)(803.57477, 1091.518)(804.58026, 1101.3767)(805.58215, 229.83499)(822.5452, 568.078)(823.5446, 361.366) 7b-Hydroxydehydroepiandrosterone \N \N \N \N \N 38819 \N \N \N \N \N \N \N \N \N \N \N \N 24807 \N \N \N 3965 \N \N \N 13702 19242 13394 \N \N 5638 27250 \N \N \N \N \N 77306 \N 24161 \N 1.20701 HMDB04624 \N \N (305.2069, 1762.6158)(306.21558, 301.76404)(287.19843, 2622.98)(322.235, 635.808) C19 H39 N4 O P2 47442 21076 40507 35589 35751 13648 45492 45132 46878 41773 44247 41190 47592 44396 32903 \N \N \N 20394 \N \N \N \N \N \N \N 20891 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4.99599 \N \N \N (402.26724, 2621.8887)(403.2728, 578.04346) C39 H70 N2 O14 19558 \N 16620 66438 66439 65304 \N 7797 7474 64005 62810 64404 29728 20725 14576 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.57844 \N \N \N (791.4889, 1665.397)(792.49506, 676.40533)(793.50165, 287.28833) Glucosylsphingosine Esi+ 1.0060018 41611 13112 41879 18230 15680 15486 38779 39242 38124 66547 67988 64777 52827 45793 24036 20626 20408 21143 \N 35770 32389 31576 34788 22927 25075 22258 \N 38843 36448 34807 37665 35889 25598 26769 28123 29405 28337 27768 25397 \N 33063 30210 1.00600 HMDB00596 C03108 \N (462.34296, 4307.387)(463.34006, 1427.2129) Glucosylsphingosine 41141 13681 42649 16099 16839 15145 38779 39738 38124 66035 68260 65690 53220 46779 23811 21749 20408 22237 35222 35331 33635 32608 32859 22927 24569 22258 40174 38843 37796 34015 36968 35889 27118 25513 28123 29405 27709 27768 27921 33091 33063 30210 1.00600 HMDB00596 C03108 \N (462.34296, 4516.4023)(463.34, 1488.0822)(464.33563, 247.91649) C22 H47 N Esi+ 1.5250039 19409 21961 21345 109527 101005 110643 19940 19420 20061 26445 25283 24474 18017 19464 30040 22678 22732 25754 60358 80126 24083 23586 24513 22756 23737 22577 156898 217396 162077 27626 31311 29147 262403 268398 285695 30040 29386 30672 3307374 168269 164884 165109 1.52500 \N \N \N (326.37738, 31027.068)(327.37952, 7605.635)(328.3799, 1005.0832) dodecanamide 39741 9879 34917 54400 63223 38862 \N \N \N 26635 30364 28405 53511 40538 49231 8340 \N 6158 13261 17207 29879 \N \N \N 30415 \N \N \N 33774 31883 10470 32148 7561 \N 30209 \N \N \N 31639 \N \N 31646 1.34108 \N \N LMFA08010001 (200.20068, 3077.2712)(201.19997, 389.27084) C37 H69 N5 O3 44618 27239 39209 39573 41170 39855 42833 39292 39342 38875 42929 43922 36590 42453 31679 11230 17324 24339 19265 9963 10551 10478 16672 19193 7762 19800 16337 28015 22389 12779 10637 8350 6822 8897 21023 17503 11434 \N \N 13227 4705 18114 6.05343 \N \N \N (632.548, 3636.1243)(633.54956, 1606.8383)(634.55597, 415.8968) C30 H55 N8 O 41919 15509 42572 57674 56225 55150 \N \N \N 6594 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.40991 \N \N \N (544.4573, 4771.8345)(545.45917, 1773.4742)(546.4592, 405.155) Porson 45879 32165 44825 \N \N \N 59518 53242 61024 20710 \N 16016 \N 28478 32210 38683 37465 42708 132026 164102 28628 28410 26427 25287 24223 28889 44185 58472 45970 \N \N \N \N \N \N \N \N \N \N \N \N \N 0.96500 HMDB30810 \N \N (795.3466, 385.84927)(796.3527, 317.56873)(797.3546, 452.1)(387.18488, 3344.1448)(388.1895, 812.94226)(425.14377, 944.6048)(426.147, 238.01332)(404.2109, 2192.0623)(405.21924, 903.3639)(406.2146, 200.43124)(409.16467, 7225.07)(410.1698, 1791.0636)(411.17117, 106.76112) C57 H4 N3 O24 P S 19247 5275 18048 28938 30260 24873 101205 99130 103094 32620 30146 29814 29520 28059 11624 \N \N \N \N \N \N \N \N \N \N \N \N \N \N 14145 16071 14419 4913 \N 7499 8048 6917 5703 42632 \N 1813 \N 2.82400 \N \N \N (589.43463, 255.02315)(589.9452, 144.31999)(606.46594, 576.5839)(606.97, 365.76334)(607.46497, 204.39735)(608.94586, 790.19836)(609.4534, 722.22687)(609.94867, 185.04707)(597.95435, 261.58002)(598.45184, 273.0573)(600.4395, 289.97336)(600.93524, 104.74116)(1194.8994, 204.99847)(1195.8997, 141.368)(1199.8546, 164.91446)(1200.8584, 182.595) 1,2-Dibromoethane \N 46466 \N 32482 25029 29812 \N \N \N \N \N \N \N \N 64217 \N \N \N 42074 49486 \N \N \N 38184 \N \N 36170 \N 49918 \N \N \N 40538 \N \N \N \N 37078 33567 35830 \N \N 5.31698 HMDB60334 \N \N (744.49524, 1604.7251)(745.5003, 727.16003)(746.5044, 327.215)(372.7465, 2341.4702)(373.74973, 253.07857) Glucosylsphingosine Esi+ 1.0060022 43031 13175 42649 18995 16305 16908 38779 39738 38372 68741 68506 65690 53220 46406 24036 21749 20408 22237 37918 37616 33635 32608 34788 22927 25075 22258 41212 38843 37796 34807 37665 35889 27118 26769 28123 29405 28337 27768 27921 33091 33063 30210 1.00600 HMDB00596 C03108 \N (462.34286, 4396.6396)(463.3399, 1436.9365) Eremopetasinorol \N \N \N 39976 38607 40387 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.26800 HMDB29668 \N \N (209.1555, 5098.2896)(210.16144, 866.85333)(191.17438, 1193.6833)(232.1804, 120.165) C10 H29 N6 O2 S 46028 24272 \N 48109 \N 44636 \N \N \N \N \N \N 43487 43627 28429 10667 9953 12002 14365 19469 6370 5865 6638 \N 11201 10920 12253 12246 12088 17064 17031 17642 8797 10269 10578 13120 11983 12036 17451 9534 9705 9971 1.31001 \N \N \N (298.21478, 4162.823)(299.2108, 778.0708)(300.20792, 264.6556) C24 H51 N O P S 62262 23790 59903 40752 42099 38366 33825 35403 44334 30110 30831 30394 52222 45132 27586 10185 12056 14080 \N 52664 9719 9902 10048 32327 30881 30758 21360 25544 20884 110544 123369 \N \N 17662 18262 17006 18261 16898 41150 17586 14902 \N 2.66101 \N \N \N (433.34714, 694.5825)(434.3492, 199.94919)(435.34726, 109.45295)(436.3506, 32.67)(415.34372, 597.0783)(416.3523, 181.09644)(471.31738, 321.39697)(450.3762, 491.4314)(451.3722, 203.11798)(455.33295, 2661.6301)(456.3358, 788.97784)(457.3329, 256.75378) C42 H73 Cl N O8 P 45116 29445 45179 \N \N \N 37822 41067 23534 40753 39604 40792 \N 53585 41370 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 17738 23912 20401 \N \N \N \N \N 4.99499 \N \N \N (786.4822, 1040.5317)(787.48676, 484.24637)(788.4861, 475.05548)(789.48566, 142.93143)(768.51263, 193.06728)(808.4854, 503.70572)(809.495, 462.09146)(810.4832, 122.32) C34 H66 N7 O2 S \N 37300 \N \N \N \N \N \N \N \N \N \N \N \N 42435 20356 20799 19714 \N \N 20571 20068 17024 20473 22254 18896 22953 \N 22300 15100 17343 15970 18785 19867 18959 16900 17429 18596 \N 20172 20156 20767 3.19101 \N \N \N (319.25742, 564.9214)(319.75977, 230.05579)(320.25732, 79.51263)(637.50574, 2279.0552)(638.50757, 1266.7687)(639.50665, 702.2492)(675.45184, 254.71667)(659.4818, 251.68224)(660.4795, 142.15) C8 H22 N5 O3 Esi+ 1.1109977 59722 \N 53185 \N \N 12938 \N 18248 \N 49929 37704 49544 \N 38609 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 20469 \N \N \N \N \N \N \N \N \N \N \N 1.11100 \N \N \N (495.28714, 888.29834)(237.18073, 3008.6523)(238.17706, 780.42554)(219.17003, 529.62)(259.1682, 1009.8323) PG(17:0/14:1(9Z)) \N 40157 \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6887 \N \N \N \N 5680 \N 10331 7298 7380 \N \N \N \N \N \N 8018 \N \N 6349 6215 9034 \N \N \N \N 6.32695 \N \N LMGP04010007 (707.48914, 246.03857)(724.51135, 1088.2029)(725.4993, 486.976) 1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-1,6-heptadien-3-one 60700 27011 66646 21035 21101 21118 29352 28597 31464 64491 68604 63397 38690 39756 20666 5394 \N 9708 45711 62104 9254 10499 8029 2635 4899 2188 18382 24474 14753 20949 21508 20942 9929 \N 8036 7504 8783 \N 41017 \N 11079 10692 1.39900 HMDB29704 \N \N (233.19012, 4643.047)(234.19115, 907.2533) C42 H77 Cl2 N7 O 17169 \N 17086 \N \N \N 10151 13532 14327 49205 \N 47237 97938 91135 45617 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.50100 \N \N \N (766.5647, 1234.752)(767.5684, 625.795)(768.5531, 1626.878)(769.5521, 749.808)(788.55066, 602.907)(789.5524, 303.443)(790.54407, 448.33203)(791.5316, 288.9) C56 H111 N15 O2 P3 15443 \N 14304 25159 26286 24678 100621 101751 104542 26718 29734 30001 28472 25175 12902 \N \N \N \N 17826 \N \N \N \N \N 4549 5446 \N \N 15685 17674 16146 \N \N 7315 \N \N \N 49790 \N \N \N 2.66800 \N \N \N (560.4165, 208.58855)(560.9199, 128.03499)(577.44037, 608.4368)(577.94855, 339.4295)(578.4463, 209.715)(582.40063, 459.50998)(582.9046, 206.30592)(583.4015, 137.08572)(579.92474, 797.3859)(580.42523, 579.3368)(580.92847, 161.764)(568.93384, 261.24423)(569.4325, 270.7146)(571.4134, 434.64584)(571.9138, 116.11636)(572.41644, 191.98364)(1136.8596, 248.58165)(1137.863, 157.25876)(1141.8137, 174.98643)(1142.8184, 164.25334) C25 H51 N4 O 53464 18637 51384 10658 \N \N 32541 34374 34388 56704 56731 55767 \N \N \N 6290 5896 5721 56643 67648 6324 6487 5964 4011 3329 3705 13347 14957 13102 26342 31290 27534 6298 6320 6782 4652 4443 \N 25340 9424 9261 8659 5.98798 \N \N \N (424.41486, 2088.9373)(425.41602, 645.5762)(426.4173, 192.20935)(446.3948, 380.42746)(447.39276, 92.426155) C24 H35 N 43317 15532 44502 26720 26444 26943 37888 37022 37471 58661 59546 60715 53408 52312 27360 \N \N \N \N 11053 24725 23673 24994 16671 16894 15978 \N \N 3329 18473 21598 19645 24113 24480 24866 12454 9599 13702 \N 36715 36972 38057 3.57900 \N \N \N (338.2836, 4067.7178)(339.28793, 1149.688)(340.28284, 100.16333) C30 H41 N6 O P3 60149 21028 57718 36990 36300 36222 41839 42413 38839 46514 47957 44717 40839 37085 20147 18560 19103 20686 37908 50014 11565 10822 11739 13983 15854 14498 25746 33364 26816 26034 27461 25152 19896 19767 21768 16818 16803 16924 49726 16045 16340 14915 1.35403 \N \N \N (298.1354, 5313.131)(298.6362, 1983.4779)(595.9797, 286.6413) Glycocholic Acid \N \N 39441 40507 \N \N \N \N \N 33408 45085 \N \N 44488 \N 10048 \N 9978 \N \N \N \N \N 11883 \N \N 12089 \N \N 7721 9228 \N \N 8949 \N 9096 \N 13736 6690 \N 11267 4098 3.20406 HMDB00138 C01921 LMST05030001 (233.66446, 778.7689)(234.16061, 355.2516)(466.3379, 716.5679)(467.33755, 396.748)(468.3426, 1059.9661)(483.36923, 839.57794) C37 H70 N3 O3 \N \N \N 106684 108417 104152 \N \N \N 6875 5354 5891 11047 13301 3674 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.10700 \N \N \N (605.5485, 1478.722)(606.55273, 704.00336)(607.552, 200.25375) C47 H72 N4 O P2 \N \N \N \N \N \N \N \N \N 39525 42956 \N \N 40316 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.34302 \N \N \N (771.5257, 1107.3234)(772.5285, 775.82666) PG(16:1(9Z)/14:1(9Z)) 33841 33379 33321 35250 33275 34569 68646 70586 69277 34865 34291 33875 33705 31980 33868 \N \N \N \N \N \N \N \N 2404 \N 1957 13118 17291 13923 \N \N \N \N \N \N \N \N \N 13196 3055 2924 3155 1.26600 \N \N LMGP04010204 (691.4538, 267.85428)(692.4557, 89.31642)(708.4876, 1895.0981)(709.48865, 958.2125)(710.4892, 268.88687)(713.44293, 1234.0271)(714.44604, 509.93173)(715.4403, 169.9539) C25 H54 N O4 39155 16104 40520 41716 41643 38724 47614 45354 43665 42330 46275 45516 50658 48284 27574 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4.07099 \N \N \N (433.41324, 5118.4717)(434.415, 1699.2094)(435.39783, 786.13306) C30 H61 N O S2 63239 23856 63272 80863 80559 76831 \N \N \N 10688 13411 11874 12934 14659 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4.77697 \N \N \N (516.42474, 4823.419)(517.4282, 1802.3726)(518.4395, 740.74426) PC(18:4(6Z,9Z,12Z,15Z)/20:2(11Z,14Z)) Esi+ 5.0269938 \N 5074 10682 147390 49039 129936 \N 14130 10639 25125 \N 24409 21072 27905 28402 45654 45120 55541 193501 247067 42875 40614 32583 35040 40698 34856 95496 140374 100332 31178 28311 32950 40006 45419 47364 39001 31942 29392 232321 33108 33564 21643 5.02699 HMDB08243 C00157 \N (806.56775, 3413.1694)(807.5702, 1797.0256)(808.5682, 716.528)(828.5481, 1390.357)(829.5488, 753.3615)(830.55115, 357.29443) C24 H49 N O 47210 15976 47582 4461 \N \N 44662 45610 45424 56830 55159 54424 47575 45618 25339 5245 5012 5751 30858 36845 7038 8146 8203 5546 \N 3939 16019 21564 19114 10948 10145 9670 9236 9439 8642 4708 2826 4120 21483 8670 6867 7531 5.72499 \N \N \N (368.38962, 1839.7385)(369.38806, 514.1346)(370.38666, 127.90882)(390.36826, 831.8482)(391.36755, 266.95868) C15 H34 N3 O2 \N \N \N 24554 37269 60343 \N \N \N \N \N \N 42893 \N \N 142645 154910 162716 168345 189419 69094 58317 37660 207832 214346 204464 109800 167818 100322 853651 916553 270253 178449 180758 182596 148841 140841 156662 134327 68078 45621 60044 1.88843 \N \N \N (289.2694, 1222.8468)(290.26956, 281.83127)(291.27267, 110.42546)(271.22418, 171.2775)(272.22217, 53.92333)(273.2134, 293.36002)(306.29657, 1066.49)(307.29587, 184.47723)(308.2966, 80.73)(311.25455, 5111.071)(312.25336, 1190.8513)(313.26028, 182.58424) C30 H56 N3 O3 S 46795 28822 45072 48174 45502 33950 45709 46737 46611 35049 39891 40173 50594 50384 15557 25653 27226 29272 36162 54827 10074 10349 15584 21041 25493 21029 32692 39881 33163 40806 47999 40221 24384 25205 19810 13334 12228 17937 149865 35657 34626 33962 1.61900 \N \N \N (539.4024, 331.91653)(540.40735, 153.79796)(577.36755, 209.375)(556.44086, 2262.2007)(557.44037, 756.17474)(558.4381, 182.2261)(561.3945, 1807.2526)(562.39764, 604.49)(563.3923, 165.90903) 11,12-dihydroxy arachidic acid 50078 18144 42729 61995 60517 64432 24997 29111 32322 33811 31772 35220 52869 54952 27193 8196 \N \N \N 38333 \N \N \N 28486 28268 27678 15374 20589 19698 133833 145217 25106 \N \N 13883 \N \N \N 29372 \N \N \N 2.58600 \N \N LMFA01050095 (345.3012, 1716.6571)(346.29822, 497.32205)(347.2913, 192.51465)(327.20013, 605.31836)(362.3227, 904.62103)(363.31876, 206.94347)(367.28046, 3261.7988)(368.28183, 802.6387)(369.28387, 299.96457) C23 H47 O2 P3 40679 18192 41051 52445 51481 51568 54988 54549 51483 35141 38543 37959 38483 34676 20464 \N \N \N \N \N \N \N \N 24434 27472 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2.93500 \N \N \N (449.28494, 3967.3323)(450.29074, 1051.1064)(451.29883, 113.706665) C15 H34 N9 O15 P3 S3 \N \N 5088 138584 126803 \N \N \N 2294 23505 23842 24031 30371 30212 10581 51476 53583 \N \N \N 34097 35533 34200 47113 49463 48633 \N \N \N \N \N 58429 \N \N \N 60479 58760 58753 \N 53944 50174 57045 5.65399 \N \N \N (1539.1167, 2249.854)(770.06177, 2383.3022)(771.0639, 483.02557)(772.0718, 518.00574)(773.0673, 258.97284)(774.05566, 278.21) C41 H84 N2 O P4 18647 \N 21864 90633 89679 \N 12379 13415 13296 43166 31347 49365 61495 54740 41168 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.84400 \N \N \N (1512.1244, 717.04004)(745.5601, 3190.771)(746.5647, 1504.037) C26 H57 N3 O S2 30577 31182 51209 50392 36333 \N 46588 44664 39294 41656 49897 34897 30259 58226 37693 \N \N \N \N 4652 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4.39598 \N \N \N (492.4051, 1538.1432)(493.3966, 547.05865)(494.40103, 249.43268) C25 H55 N4 Esi+ 7.8509145 58365 19623 56189 26426 26908 27050 41791 41816 40820 50475 50093 49234 55697 55658 25929 5641 5526 5994 25467 20343 6856 6814 7617 6386 5790 5029 17243 19353 15948 7064 7966 7387 9893 9604 8501 18280 2054 3709 38649 10571 8552 8438 7.85091 \N \N \N (412.44995, 2360.7622)(413.45206, 734.1696)(414.44894, 176.30318) PE(16:0/20:1(11Z)) Esi+ 6.4028096 \N \N \N \N \N \N \N \N \N \N \N \N 41855 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.40281 HMDB08933 C00350 \N (746.572, 4204.6)(747.5748, 1994.81)(748.5769, 1146.09)(768.5567, 3575.29) LysoPC(20:4(5Z,8Z,11Z,14Z)) \N \N \N 44282 39651 41849 \N \N \N \N \N \N \N \N \N \N \N \N 58474 91418 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 40323 \N \N \N 1.40000 HMDB10395 C04230 \N (544.3405, 4069.8967)(545.33997, 1738.7383)(546.344, 556.37836)(566.3229, 1158.0566) C43 H81 N4 S5 38005 17958 37998 \N \N \N 24934 21705 22685 72441 72751 66828 \N \N 44778 199387 \N \N 9173 \N \N \N \N 218131 \N \N \N \N 22581 \N \N \N \N \N \N \N \N \N \N \N \N \N 5.72299 \N \N \N (814.5126, 1528.1521)(815.5151, 827.2349)(816.5231, 735.1429)(836.51404, 188.50998) Esi+ 6.181 42696 \N \N 31479 31286 \N \N 40158 \N \N 50055 47888 48063 45029 \N \N \N \N 2519 4439 \N \N \N \N \N \N 1122 \N \N \N \N 2317 \N \N \N \N \N \N \N \N \N \N 6.18100 \N \N \N (681.7067, 3774.2893)(682.208, 614.0424)(682.7109, 992.5417)(683.22064, 268.4582)(683.71246, 318.78696) PE(22:4(7Z,10Z,13Z,16Z)/P-18:0) 8836 \N 6258 123593 113357 106001 \N \N \N 21153 13940 15933 20757 22652 10660 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.47398 HMDB09610 C00350 \N (780.58923, 1437.3108)(781.5895, 1123.5663)(782.57635, 847.62537)(802.5735, 1361.378)(803.57654, 660.71893)(804.5774, 496.915) Cyclopassifloic acid B 75561 27962 73257 74470 73975 74073 \N \N \N 11331 13797 11578 15311 12876 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4.77497 HMDB38388 \N \N (521.3816, 5364.3145)(522.3881, 1794.2363)(523.394, 453.66104) C42 H85 N8 O 30211 \N \N \N \N 50347 \N \N \N 35148 44333 49424 61360 \N 26119 215523 232929 163326 156979 202527 19843 201045 202296 245295 \N 44038 62484 14721 84972 165955 273903 266567 36970 18712 23310 187065 228967 45033 265273 31569 229819 159813 5.11301 \N \N \N (718.7984, 4104.7383)(719.6333, 1653.3257)(720.63464, 476.89764)(721.54156, 86.296)(740.6737, 9000.87)(741.67676, 4318.605)(742.6537, 1349.0752)(743.5302, 440.96198) C45 H77 N2 \N \N \N 54589 58278 54581 \N \N 2304 \N \N \N \N \N \N 8379 \N 9593 19668 17210 10278 10778 9179 9479 9844 8632 \N 13159 \N 10186 12310 10922 10531 10795 11435 10811 11348 10926 26592 \N 9350 10339 6.90495 \N \N \N (646.60815, 510.10883)(647.6072, 227.90038)(648.612, 172.695)(668.5993, 1366.1156)(669.5983, 719.6445)(670.5973, 190.35149) C58 H23 N14 O19 P4 S2 34531 10917 31367 \N \N \N 71577 69609 70346 47689 47221 45858 32317 30207 18101 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.05098 \N \N \N (704.4899, 2305.8604)(704.9907, 1794.8601)(705.49603, 942.255)(705.99384, 368.80698)(1409.9979, 323.45816)(1411.0057, 363.44363)(715.4846, 467.1083)(715.9809, 326.52832)(716.4965, 216.375) C38 H49 P3 37608 35739 42725 \N \N \N 40711 36475 49268 50118 42664 51894 \N 37949 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.29999 \N \N \N (599.3107, 1223.642)(600.3153, 523.89197)(581.3631, 1788.9539) C47 H92 N2 O8 P 16837 6861 15827 103639 106813 105119 63310 63928 63681 17726 19019 17419 16839 14969 7834 34334 35212 34868 4884 \N 12257 12573 11247 44613 42657 39384 7657 8308 7693 4230 3710 3518 15080 14897 13866 19044 19125 20600 18939 15107 14202 13533 8.29389 \N \N \N (844.66595, 3265.7869)(845.6691, 1756.9537)(846.6753, 546.7711)(847.675, 177.87479) C20 H41 N O 23128 7839 22365 10726 \N 8802 31495 31716 29978 103942 109201 106389 56661 37541 17511 44024 44810 50385 34239 50866 \N 6011 \N \N 7815 \N 7985 15490 25517 3999 4697 3124 4099 \N \N 8798 9897 10585 253315 2638 \N \N 2.70401 \N \N \N (312.3283, 3253.5095)(313.3288, 790.042)(334.3111, 1819.9015)(335.30792, 568.86536)(336.3046, 149.79909) C54 H81 O19 P3 \N 11562 49402 \N 45365 50119 46220 \N 45678 \N \N \N 50559 \N \N \N \N \N \N \N \N 3893 \N \N \N \N 2403 15159 \N 4154 3415 \N \N 7836 \N \N \N \N \N \N \N \N 6.05193 \N \N \N (1127.4657, 4586.588)(1128.4734, 2629.163) 3-Cyclohexyldodecane 42014 18178 42376 44517 44303 45290 45668 46166 45825 45307 45863 46351 50674 50031 29341 6887 8217 8215 19856 23129 5959 6358 5432 6468 6851 6621 12441 14696 11504 7874 8656 8252 9558 9069 9134 6163 5945 6689 25484 7583 7210 6921 3.92101 HMDB36345 \N \N (253.28801, 3208.9426)(254.29012, 641.8437)(255.28938, 69.40437) Isopalmitic acid Esi+ 2.8140082 39101 23866 37711 63536 60018 65685 38339 36385 38342 43538 38236 42301 45843 41117 28353 23381 24861 24949 12849 19118 17944 19057 16993 20337 19582 17597 30077 29863 25468 23715 26025 20587 23529 23322 23502 18627 19260 21964 5438 19613 19197 19411 2.81401 HMDB31068 \N \N (257.24652, 3361.7964)(258.24893, 663.01227)(274.2723, 1086.6685) C44 H34 N13 O29 S5 \N \N \N 30106 29122 26894 86859 86324 87580 30381 32983 32279 28138 27658 16112 \N \N 3530 6283 \N \N \N \N \N 3105 \N \N \N \N \N 10886 11134 \N 5554 \N \N \N \N \N \N \N \N 3.27601 \N \N \N (685.33136, 343.27066)(685.5169, 481.47168)(1369.02, 139.115)(1370.0243, 119.371666)(693.52997, 924.19946)(694.034, 537.74)(694.52783, 530.0429)(696.0089, 737.4185)(696.51575, 793.11816)(697.0127, 246.07726)(697.52386, 192.88) C28 H52 N3 O2 S 47539 14140 50312 \N 47501 49034 53316 54003 53337 42104 44317 41709 36424 47930 18770 35023 37409 36942 47456 64571 15891 \N 14768 23808 22956 22563 29970 41235 31201 46223 50538 44014 \N 23388 22523 15274 15204 \N 145037 41160 41681 39394 1.64600 \N \N \N (495.38168, 506.70056)(496.38397, 74.984)(512.4149, 3212.6877)(513.4084, 1075.6069)(514.4054, 230.09628)(517.3693, 2673.237)(518.36456, 564.99225) Esi+ 6.1690364 \N \N \N \N \N 34963 \N \N \N \N 49340 \N \N 45006 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.16904 \N \N \N (709.7427, 3430.6467)(710.25397, 390.28336)(710.75073, 776.4333)(711.26434, 204.88666) C8 H22 N5 O3 \N \N 29331 \N \N \N 13997 \N \N 58182 59776 54436 \N \N \N \N 3788 \N \N \N \N \N \N \N 5831 \N \N \N \N 12427 \N \N \N 5366 \N \N \N \N \N \N \N \N 1.11700 \N \N \N (495.2878, 772.72)(237.18074, 2732.3945)(238.17912, 562.05664)(219.1655, 342.14624)(259.1618, 611.32135) C27 H56 N20 48769 29643 49413 49760 49731 49568 49124 47990 44490 38102 40747 41658 44394 36155 28875 14706 17494 16282 18483 21256 \N 13233 11954 13561 15206 14699 17559 17162 16178 11607 12886 14038 14988 12872 14002 12353 10522 \N 17101 15925 \N 14743 3.18680 \N \N \N (661.505, 561.8188)(662.5127, 177.27309)(643.49567, 174.29152)(644.51697, 64.19)(699.46387, 393.08682)(700.47284, 222.30908)(701.45795, 211.002)(678.53046, 1187.4008)(679.53485, 795.9516)(680.54504, 903.6036)(681.5602, 595.4678)(682.55334, 397.632)(683.5535, 271.8175) Esi+ 3.7180035 \N 46523 49634 \N \N \N 46229 47843 \N \N 49785 49656 \N \N 13166 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3.71800 \N \N \N (464.37335, 1675.0043)(465.37405, 955.54706)(466.37183, 291.30716) 13-cis Retinol 30243 6382 29100 61461 70464 63558 51754 48431 53511 32213 41785 43285 47487 50868 21331 \N \N \N 12161 9199 \N \N \N \N \N \N \N 3672 \N \N \N 861 \N \N \N \N \N \N 4400 \N 369 \N 2.14000 HMDB06221 C19962 \N (287.23828, 3899.9058)(288.2407, 980.9872)(309.2149, 737.81)(310.2227, 437.07) PG(P-16:0/16:1(9Z)) 55963 13765 56546 52843 51433 48689 50862 49761 52395 36619 36604 37051 46611 44668 18950 13472 13350 16404 33597 39841 11026 10514 \N 13063 13428 12928 16959 28810 18522 12621 13516 13623 12280 12789 13813 10302 9989 10862 49048 14279 14656 14460 3.19301 \N \N LMGP04030008 (705.5029, 3452.6697)(706.5076, 1644.0231)(707.5031, 513.19086) PC(18:4(6Z,9Z,12Z,15Z)/20:2(11Z,14Z)) Esi+ 5.026003 22954 \N 7726 105381 69836 97719 \N \N \N 8286 \N \N 47388 12527 19860 36397 31286 38928 147774 195913 27552 26661 25706 27718 27736 25425 66072 108097 73594 21958 23670 17411 28419 26431 37172 23386 24726 16699 183503 22679 23373 23148 5.02600 HMDB08243 C00157 \N (806.568, 3627.2773)(807.5708, 1907.8108)(808.56946, 753.787)(828.549, 1462.0172)(829.5489, 794.5456) C59 H23 N14 O5 P3 S3 53065 16287 53188 16353 16498 14829 40756 38866 38833 71251 75588 73128 60180 56537 28004 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.22097 \N \N \N (1197.0403, 1596.8367)(1198.0436, 1412.914)(1199.0475, 771.45734)(1200.0507, 299.95535) Esi+ 3.1439927 57287 9718 58317 1953 \N \N 22005 23961 21665 73130 76121 73995 66721 66997 14513 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 40115 \N \N \N 3.14399 \N \N \N (396.45462, 2085.427)(397.45624, 667.6685) C57 H73 N8 O4 S 18282 \N \N 40586 40632 44584 73508 73879 73543 39304 40443 36266 26929 \N 15069 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.48199 \N \N \N (966.5551, 651.42334)(967.5588, 437.70996)(968.5581, 185.60918)(989.5496, 796.13165) PE(18:4(6Z,9Z,12Z,15Z)/20:2(11Z,14Z)) \N \N 66236 \N \N \N \N 59980 \N \N \N \N \N \N 4578 214016 207814 241894 628243 741824 230340 222921 226823 243260 243850 232356 470085 571369 495581 390533 409548 435495 334754 345864 354975 382085 341527 395732 950887 282432 297631 272690 5.14201 HMDB09198 C00350 \N (1528.0356, 272.673)(1529.0385, 241.26602)(1530.0417, 163.57867)(1531.044, 145.435)(1550.1416, 213.43472)(1551.024, 219.25998)(1552.0214, 126.84546)(764.52277, 26297.148)(765.5258, 12427.613)(766.5282, 3911.0083)(767.5261, 1036.4581)(802.4993, 532.846)(803.4951, 387.5963)(781.54767, 761.6466)(786.5032, 9768.201)(787.5061, 4722.399)(788.51044, 1484.3362)(789.5048, 436.7748) C14 H33 N7 O2 60540 22469 61115 26746 \N 34255 58724 56146 57989 42479 42288 \N 44352 40066 20514 14032 15133 15663 45661 \N 26690 27468 26642 11303 12919 15524 18738 \N 20107 19887 23268 7219 25386 24400 26801 17768 16280 16880 \N 7021 7583 \N 1.14500 \N \N \N (332.27847, 5802.3286)(333.2743, 1171.3208)(334.27887, 257.7431)(314.27634, 222.08519) Bisnorcholic acid 57226 28225 56330 50895 53340 45908 \N \N \N \N \N 14597 \N \N \N 2238 4826 \N \N 19835 \N \N 14969 14978 14980 12876 \N \N \N \N \N \N 14228 \N 16719 6567 \N 8307 \N \N \N \N 1.14600 HMDB02082 \N \N (381.25922, 3873.2734)(382.2721, 945.2705)(383.2605, 510.115) C49 H74 O P2 11141 \N \N 68399 80256 83715 \N \N 11247 37812 43842 37221 36474 52984 18630 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.24700 \N \N \N (741.52716, 3229.2327)(742.53503, 1935.2118) C48 H87 N12 78002 24288 72377 \N \N \N 11948 10003 11211 75111 71430 72510 \N 11066 \N \N \N \N 58100 54920 4149 \N \N \N \N \N 20126 24007 18742 34517 41485 37338 7296 \N 8538 \N \N 10338 12712 19012 18252 16798 7.93892 \N \N \N (832.7266, 878.5562)(833.7269, 540.6715)(834.73016, 135.5808) C25 H55 N4 Esi+ 7.747918 60187 18576 63715 26656 28719 25959 45210 45056 41500 55922 53566 54303 57513 56108 26165 5371 5636 5066 25830 27576 6095 6761 6811 5483 4563 3685 15895 17560 16918 59150 7966 59897 9893 9414 8513 18280 2872 3667 34281 7076 6802 8438 7.74792 \N \N \N (412.45013, 3138.1323)(413.45242, 962.32745) C25 H55 N4 Esi+ 7.74692 60433 18612 63711 26939 28719 25959 45210 45056 41500 55999 53508 54346 57495 56106 25981 5371 5361 5066 25830 27576 5191 6761 6811 5821 4563 2839 15884 17633 16918 59150 7966 60260 9699 9414 8513 18280 2872 3934 34281 7154 6802 6745 7.74692 \N \N \N (412.45013, 3138.4573)(413.45248, 964.46356) C25 H55 N4 Esi+ 7.743919 60157 18576 63664 26656 28719 25752 45210 44792 41291 55922 53566 54303 59582 56162 26086 5371 34393 5065 25830 27700 44828 6763 6811 5354 4563 3685 15884 17633 16918 59153 69545 59715 62438 9414 58819 18280 2873 3667 34280 7077 6683 44351 7.74392 \N \N \N (412.4502, 3545.098)(413.45276, 1094.1748)(414.45102, 209.10129) C16 H3 O23 P3 S3 45440 9308 48883 \N 8684 8702 42403 43281 40407 79169 82536 78970 56813 51441 20381 2984 1708 \N 139005 199984 10639 12452 \N \N \N 2659 45340 64779 45933 22974 24888 23161 12093 11538 11890 7838 8219 8087 149483 14729 15117 12943 1.00300 \N \N \N (752.7507, 2200.443)(753.75183, 584.51544)(774.7325, 7737.0845)(775.73694, 1920.0486)(776.74304, 631.0338) C23 H49 N4 O3 Esi+ 2.0720067 23998 14285 23200 59849 60018 59139 13680 \N 12749 15360 18306 16802 125778 108646 65918 12851 12941 13136 30083 22757 8176 9067 8950 18872 19429 17096 15811 17174 15365 39026 135795 18464 16105 16233 16083 26278 26272 29772 28112 11344 11541 10007 2.07201 \N \N \N (430.38934, 3031.4297)(431.38977, 874.34204)(432.38776, 152.97699) Esi+ 3.1439915 57439 9718 58317 \N 7542 \N 22005 24435 22021 73692 77114 74108 66721 66997 14811 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 40115 \N \N \N 3.14399 \N \N \N (396.4546, 2035.2314)(397.45602, 654.34357) PC(18:1(11Z)/18:2(9Z,12Z)) \N \N \N \N \N \N \N \N \N \N \N 44252 \N \N \N 130097 197172 225266 514056 449962 174461 191259 142373 136538 158872 196125 184010 247939 301665 216134 132569 214869 103620 67483 167289 165650 110189 128104 281798 233681 170861 181196 5.73700 HMDB08072 C00157 \N (1590.1039, 113.41)(784.5826, 4964.5425)(785.586, 2369.259)(786.5823, 868.6675)(787.5858, 124.64288)(806.5661, 3130.6658)(807.56824, 1566.9482)(808.58105, 2607.3472) Lisuride \N 20603 36503 \N 66966 \N 69500 \N \N 48604 \N 53081 \N 35565 23228 37629 39077 38874 27641 29214 24058 27340 24233 33241 34829 35885 19375 28568 18484 16040 23200 15143 25993 25860 27907 33455 30555 36193 29560 28060 25192 25971 2.46101 HMDB14727 \N \N (170.1173, 901.4438)(170.61372, 189.08391)(171.11029, 172.80406)(339.22006, 2582.006)(340.2205, 955.9327)(341.2206, 242.32797)(377.22443, 837.6636) C40 H24 N10 P2 44917 8761 39896 24840 48602 61118 65403 55002 65191 48438 \N \N 43966 47339 22966 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.02596 \N \N \N (1413.5256, 2067.6433)(1414.5139, 1619.977)(1415.5109, 779.8231)(1416.5059, 331.949)(707.1735, 1469.8145)(708.1712, 731.05566)(729.25586, 682.8623) PE(20:5(5Z,8Z,11Z,14Z,17Z)/P-16:0) \N \N \N \N 37835 37094 \N \N \N \N \N \N 58412 \N \N 12356 11394 12852 30287 32324 10892 \N \N \N 12792 \N 17821 22932 18585 21003 20390 \N 19928 11078 21693 11741 11652 12162 45597 19787 18997 19744 5.17300 HMDB09477 C00350 \N (722.51135, 1867.0592)(723.51227, 949.1369)(724.51227, 297.8192)(744.51984, 1164.748)(745.51483, 515.532) C17 H33 P S \N 16340 \N 51384 52505 \N \N \N \N 60347 27163 \N 59165 \N \N \N 8134 19264 21278 51995 5397 \N \N 16470 16876 17112 8752 30345 24937 10664 33481 9544 18994 \N 9836 14534 3970 5088 21768 22012 21774 11778 1.85559 \N \N \N (151.09807, 1474.3624)(301.21173, 1443.0742)(302.21445, 334.1362)(303.2099, 224.06943)(318.24207, 922.81995)(323.19653, 609.71497)(324.19354, 69.98)(325.2016, 775.735) TG(16:0/18:1(9Z)/18:3(9Z,12Z,15Z)) \N 1099 \N 86465 91135 88157 27465 27357 27443 \N 6957 \N \N \N \N 3668 \N 4489 \N \N \N \N \N \N \N 836 \N \N \N \N 3433 \N 2761 \N \N \N \N \N 1868 \N \N \N 9.52795 HMDB44130 \N \N (855.7419, 1980.4196)(856.74664, 1179.1279)(857.75433, 575.7288)(858.762, 200.52667) C20 H39 N4 Esi+ 3.290011 28262 9375 \N \N \N 26587 9043 10214 9765 \N 52631 43737 149651 142957 10603 67258 36710 40977 \N \N 12118 \N \N 15126 18368 16593 21744 27855 21351 16575 16450 13047 \N 12763 \N 37779 16441 18928 177372 14623 16192 13765 3.29001 \N \N \N (336.32364, 3278.8044)(337.3232, 898.5932)(360.2909, 1449.8296) C22 H29 N O 43344 16892 42855 49310 47378 49850 49401 51382 49799 48468 51502 49202 49504 46324 26989 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3.02699 \N \N \N (324.23068, 4616.687)(325.23624, 1376.3187)(326.2366, 417.57864) C11 H30 N9 71353 \N \N 24080 \N \N 53364 40252 39396 62852 60694 63487 16934 21492 39920 108788 119308 131352 16445 34175 56119 \N 61346 159326 161255 146825 103556 133129 18193 622379 679748 208438 8530 141678 138268 115653 111391 127974 35453 22069 \N 18480 1.90134 \N \N \N (289.26575, 828.56683)(291.26825, 70.832504)(271.24716, 394.4753)(272.21188, 297.6967)(306.29544, 967.94214)(307.29504, 191.5462)(311.25455, 4593.4844)(312.25204, 1117.3927) Pipericine Esi+ 3.2860107 48971 16010 \N 41799 \N 42279 \N 12530 \N \N 68882 \N 25413 26513 122831 32217 32879 36482 \N 4714 2606 20029 18619 7723 8521 8687 12740 16089 11119 9261 9714 40183 \N \N 19447 10277 9624 10966 519547 39706 5446 \N 3.28601 HMDB31678 \N \N (336.32404, 3294.231)(337.32394, 924.6556)(358.3104, 5230.011) C21 H43 N4 O 53731 20882 53622 \N \N \N 33548 36119 32354 57679 59654 57811 \N \N \N 9603 9888 \N 108577 140864 12064 10397 10545 6320 \N \N 21310 28026 21210 39781 45888 43735 11997 12258 \N \N \N \N 48409 12508 12967 12630 4.40000 \N \N \N (368.3516, 4486.236)(369.35098, 1345.6653)(370.35373, 258.37485) cholesteryl beta-D-glucoside 49458 18531 48569 51517 52785 50018 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.40591 \N C03855 LMST01010173 (549.4124, 5934.73)(550.42017, 2205.925)(551.4268, 534.7217) C29 H61 S 47351 \N 46580 \N \N \N 33349 35417 34664 56382 58642 57192 52748 48513 26004 \N \N 5093 17984 22062 \N 5981 \N \N \N 2305 10921 11744 9635 6396 7271 \N 6662 7605 6462 4332 \N \N 17243 \N 6442 6017 6.30599 \N \N \N (442.45706, 3265.8813)(443.459, 1057.6403)(444.45312, 341.22562) C37 H N2 O P S 57499 18431 51079 47659 47915 38871 54382 57937 50299 40922 47357 40697 51833 50833 22138 \N 4124 \N \N \N \N 5737 5104 \N 5546 \N \N \N 4834 \N 2177 \N \N \N \N \N 3571 6818 \N 2886 \N 7029 6.04997 \N \N \N (552.96234, 3872.6465)(553.96625, 1884.0164)(554.96875, 513.99457)(575.0882, 1004.17395) C21 H45 N Esi+ 2.0500107 39139 \N \N \N \N \N 37836 \N \N 51253 54352 54363 57065 54054 14372 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2.05001 \N \N \N (312.36072, 1098.76)(313.362, 268.5175)(350.32214, 1921.6587) C18 H39 N4 Esi+ 4.091006 51455 17829 52246 23221 22818 22945 53652 54842 57551 67041 66917 62731 51721 50637 26276 9538 9923 11727 73703 99975 14517 13118 14566 6847 8265 8270 32154 43430 31445 18617 21478 18028 17643 16961 18343 8471 7476 8612 46995 12290 12442 11984 4.09101 \N \N \N (645.6222, 109.172)(312.32544, 2970.0623)(313.3263, 716.43713)(314.3244, 144.98703)(334.30557, 1117.3638)(335.3048, 280.6483) L-Menthyl acetoacetate 53689 21931 56079 40697 39379 40944 51895 48987 52064 51984 51790 52254 47933 48362 24666 24605 25793 29713 63613 96608 19388 19299 19460 19928 21709 22821 34818 50025 37871 24941 26097 23654 25098 27336 30905 20439 18708 19535 113555 25056 25094 27343 2.04501 HMDB32369 \N \N (241.1792, 7201.4673)(242.18208, 1261.9485)(243.17947, 159.90587) Esi+ 6.4390144 \N \N \N 98956 100823 100184 35444 34484 33756 1970 2054 1927 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.43901 \N \N \N (1171.8759, 472.58667)(1172.3715, 284.03668)(1199.4302, 1109.9456)(1199.9282, 1364.9779)(1200.436, 960.10547)(1200.9396, 626.64374)(1201.4595, 363.765)(1201.8646, 176.254) C13 H16 N5 O12 P4 48021 30956 50093 36805 36144 33388 49322 53200 56210 53473 47500 52903 47515 48121 39467 18291 19984 22914 34792 33465 \N 16709 17043 17792 16816 17823 26545 31905 24805 14880 18670 18177 21029 23503 20221 15873 15659 18068 39069 19045 16909 16858 1.29400 \N \N \N (1138.9358, 559.4636)(1139.939, 128.04839)(558.9824, 1274.1837)(559.98535, 171.64651)(560.9996, 240.53601)(580.9629, 3262.3083)(581.9662, 545.0844)(582.9663, 107.127304)(583.9607, 32.2) C50 H76 N3 O2 S 49248 10619 47105 53780 52957 48914 52481 53720 51426 48091 50136 51544 46196 51453 16460 16104 14916 17313 59935 87363 10256 9705 9915 13296 13174 13142 24415 8380 25728 17241 19681 16911 18457 17720 18095 11813 10990 12353 106513 16316 15087 14800 3.18601 \N \N \N (392.78336, 163.45932)(783.5726, 1875.5188)(784.57605, 1026.476)(785.5762, 382.90424) DG(18:0e/2:0/0:0) \N \N \N 44106 47660 45517 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7566 \N 7471 \N \N \N 34793 38265 \N \N \N \N \N \N \N \N \N \N \N 3.69198 HMDB11147 C03820 \N (387.34332, 1435.8885)(388.34372, 483.85147)(389.33395, 157.91858)(425.2966, 163.04)(404.3684, 896.46)(405.3675, 278.77432)(410.46402, 106.06) Octadecylamine Esi+ 2.1050062 31443 11925 34567 54742 54798 55281 40509 39997 44359 43053 43529 40892 78564 73905 39418 27033 27647 30517 101300 41490 23714 23680 23448 14866 13969 13681 55676 71198 55162 79526 86542 99974 34980 35460 36146 20994 21161 21813 39933 21230 21163 20063 2.10501 HMDB29586 \N \N (270.31464, 5836.2866)(271.31693, 1233.9854)(272.3155, 131.24931) Octadecylamine Esi+ 1.9770057 31443 11961 34567 54742 54798 55281 40509 39997 44359 43053 43529 40892 79487 73905 38688 27033 2661 3619 13999 12156 23714 2163 23448 14866 14399 13681 7090 8572 6776 4117 5460 5509 4077 3145 5258 20994 \N 2679 7780 21230 21163 3097 1.97701 HMDB29586 \N \N (270.3144, 2820.4153)(271.31662, 578.23346) C15 H14 N3 O19 P4 \N 17492 50673 38047 \N \N 49030 \N \N 44059 62767 58763 \N 56735 37459 \N \N \N \N 6649 \N \N \N \N \N \N \N 2350 \N \N 1835 \N \N \N \N \N \N \N \N \N \N \N 6.18296 \N \N \N (664.92456, 5718.6626)(665.9298, 1442.8867)(686.91656, 1862.8677) Tridodecylamine Esi+ 5.7279716 58091 19032 49192 30421 29556 31854 48463 47501 42032 47154 37401 48967 79187 94526 29087 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.72797 HMDB37822 \N \N (522.5928, 4419.691)(523.5977, 1713.4266)(524.5954, 329.6253) 2,3,9-Trimethoxypterocarpan Esi+ 1.0560057 46895 70897 \N \N \N \N 40426 \N \N \N \N 26857 \N 32123 59855 \N \N \N \N \N 37690 \N \N 37168 15445 \N 86153 \N 11389 \N 4923 32315 36680 56975 36754 11136 37643 56143 14448 \N 37930 \N 1.05601 HMDB33787 \N \N (315.1249, 1410.5867)(316.1293, 250.48619)(337.10718, 4040.3635) C33 H37 \N \N \N \N 56440 52607 \N \N \N \N \N \N \N \N 29691 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3.31101 \N \N \N (217.65117, 1150.1467)(218.15044, 577.55)(434.313, 1710.36)(451.32608, 2498.6633) C42 H15 N10 O30 S3 19625 7174 21800 31835 33787 31481 122849 116827 120675 34638 38322 37814 31997 32443 15531 \N \N \N \N 20654 \N \N \N \N 5177 \N \N \N \N 15707 20111 17707 \N \N 9134 9689 \N \N 52350 3091 \N \N 2.97600 \N \N \N (618.45917, 240.20554)(618.9644, 125.88384)(619.45325, 141.48099)(635.48596, 671.52563)(635.9911, 450.00446)(636.4923, 257.14893)(640.4451, 470.89478)(640.9463, 251.02524)(641.4455, 185.54958)(637.9671, 862.3575)(638.46375, 720.8939)(638.9695, 244.24191)(639.46484, 177.81714)(626.976, 286.63272)(627.47327, 283.30423)(627.9773, 118.95375)(629.4515, 280.43854)(629.9543, 127.99307)(1252.9558, 160.45557)(1253.9476, 127.48167)(1257.8971, 201.1675) Esi+ 3.7549913 \N 46597 \N \N \N \N 46529 45685 \N 63368 49643 51828 55019 \N 13166 \N \N \N \N \N \N \N \N \N \N \N \N \N 8391 \N \N \N \N \N \N \N \N \N \N \N \N \N 3.75499 \N \N \N (464.37292, 1611.9644)(465.3737, 919.83105)(466.37277, 280.80554) Esi+ 6.183967 52989 27435 49291 33442 40186 33509 48675 50345 43760 52943 53649 55768 54449 58655 44109 \N \N \N 9813 10025 \N 3206 \N \N \N \N \N 4507 5131 7306 8575 6470 \N \N 3914 2547 \N \N 5270 \N 3656 \N 6.18397 \N \N \N (1370.9521, 1141.4454)(1371.956, 1088.0912)(685.98956, 1741.2205)(686.9926, 1355.0737) Esi+ 4.902979 52219 16430 57875 21551 21748 18380 33277 38790 39440 91017 80184 88514 65819 50204 24309 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4.90298 \N \N \N (466.53333, 2861.114)(467.53604, 1048.64)(468.5304, 150.96625) Cer(d18:0/16:0) Esi+ 5.985978 \N 8404 \N 87452 \N 85333 \N 12473 \N 47891 \N 39622 \N \N \N 23132 25082 26990 16624 6710 14103 13682 12345 21224 19366 23620 13793 16141 15028 11861 11300 11708 18742 15915 17049 3722 13954 18673 26353 14552 15443 \N 5.98598 HMDB11760 \N \N (540.53326, 1254.6039)(541.53534, 457.76645)(542.53156, 171.8807)(562.5171, 1365.028)(563.5169, 572.70996)(564.5233, 297.0548) C18 H41 N4 O2 \N \N \N 48685 45813 46106 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3.96198 \N \N \N (346.33105, 7279.28)(347.333, 1744.5634)(348.32437, 239.46999) PGF2alpha isopropyl ester 37531 15549 35805 59628 58995 61972 49860 48351 48316 57194 61366 53604 48240 44349 22480 41546 45367 47802 91440 123140 31264 31890 30902 37714 37921 36771 48475 63355 49030 58572 58358 65253 32513 34441 39223 31619 29163 33614 92207 51446 47851 51909 1.57800 \N \N LMFA03010076 (397.28763, 568.958)(398.2879, 201.60464)(399.28317, 232.17665)(414.31915, 1228.6472)(415.3154, 344.6911)(419.27603, 4128.5596)(420.27994, 1157.0509)(421.2736, 360.6418) Rivastigmine 63759 66653 68204 \N \N \N 32329 31806 33555 66126 59007 59044 28134 27912 26286 \N \N \N \N \N \N \N \N \N \N \N \N \N 4700 \N \N \N \N \N \N \N \N \N 6229 \N 2383 2372 0.50800 HMDB15124 C11766 \N (251.1752, 7404.3325)(252.17723, 1339.9486)(253.17815, 180.92) C23 H35 O3 \N \N \N 58646 57055 54987 \N \N \N \N \N \N 17656 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.54000 \N \N \N (360.26733, 3665.6724)(361.2658, 1478.53)(362.26624, 515.1425)(382.2508, 843.04755)(383.25488, 421.76)(384.2587, 95.49334) PE(20:5(5Z,8Z,11Z,14Z,17Z)/P-18:1(9Z)) 21389 8538 18813 176211 179192 168717 13650 14815 16846 14614 13973 12597 15808 20961 12557 160175 160833 180311 190840 209526 164248 169246 118116 169511 213256 202122 178889 222240 204465 249638 254576 268759 235107 237021 239078 268700 227054 217403 261954 177537 213648 217170 5.41599 HMDB09480 C00350 \N (1496.0629, 596.8957)(748.52747, 5401.232)(749.52997, 2633.8916)(750.5366, 1238.1228)(751.5199, 20.19)(786.48914, 610.8319)(770.51324, 3345.7463)(771.5154, 1718.7045)(772.5191, 936.6092) C48 H80 O8 P S 24114 8194 21903 111734 114972 73636 23560 22199 21922 48810 51495 49653 57750 49736 30790 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.32098 \N \N \N (848.538, 1695.8687)(849.5422, 877.4733)(850.54456, 384.26425)(870.5391, 295.08334) C11 H24 N5 O21 P3 S2 13486 4518 13517 9861 \N 9565 5024 \N 5374 133461 138136 137928 61095 55429 29297 84325 \N 94543 10396 \N 5165 \N \N 25250 25369 22928 33315 \N 31278 30137 31528 \N \N 6877 6531 \N 27743 \N \N 12558 11897 11117 3.72700 \N \N \N (360.48758, 6177.412)(360.9876, 171.25032)(361.4916, 1264.6322) Erinacine P 44727 \N 43457 \N \N \N \N \N \N 53264 48848 \N \N \N \N 17844 17577 \N 30560 \N 14611 34156 35369 12196 17922 \N \N 26877 21420 12021 12915 31564 20170 \N 23293 \N 30682 10310 \N 14503 12112 \N 1.03000 HMDB36313 \N \N (247.14233, 196.645)(493.28375, 1873.3213)(494.28644, 657.9613)(495.29272, 882.65436)(496.3067, 449.8594)(497.29233, 431.1018)(475.27127, 962.4464)(510.30212, 315.6576) Dronabinol 14423 \N \N 75522 75649 80468 52859 49808 57543 35131 33459 37197 40382 42533 23508 \N \N \N 8791 12478 \N \N \N \N \N \N \N \N 6048 \N 3834 \N \N \N \N \N \N \N 20072 \N \N \N 2.48601 HMDB14613 C06972 \N (315.23376, 3717.3464)(316.2378, 948.3317)(317.23465, 199.26399)(332.26025, 2039.4286)(333.2641, 1039.6141)(334.2647, 261.91443) PC(15:0/16:1(9Z)) Esi+ 5.138003 18301 \N 11619 37758 128821 48850 \N \N \N 43608 30743 39644 52752 64613 \N 402794 \N 46546 188826 239960 370812 57653 57728 55761 29017 71566 139125 152454 98861 405436 440563 437571 40214 440609 36003 401592 50219 67539 335522 58979 404316 219030 5.13800 HMDB07936 C00157 \N (718.53516, 3229.9067)(719.53687, 1220.045)(720.53754, 429.07333)(740.5218, 5303.744)(741.52325, 3478.1135)(742.52856, 1611.5797) C42 H87 O11 P4 \N \N \N \N \N 47865 \N \N \N \N \N \N \N \N \N 75442 82589 60615 14372 26011 445623 82880 57012 96169 87474 401275 56774 16457 36625 29489 26851 55871 74310 44215 58926 70337 58012 92647 7979 92551 78336 69043 6.11998 \N \N \N (892.5265, 6904.9976)(893.53033, 3382.3972)(894.54944, 1233.1061)(895.5623, 240.92398)(896.5648, 430.14) C27 H59 N4 Esi+ 8.068906 66420 15152 66113 36348 22827 35682 48656 48202 43039 57240 58358 57551 67289 67114 28686 3849 4571 4281 23229 16856 6238 5962 \N 6672 4180 3545 17648 20106 14550 8595 10002 9265 10355 10005 9908 2363 \N \N 32600 9649 \N 5492 8.06891 \N \N \N (440.48093, 1700.0071)(441.4837, 534.3768) Esi+ 1.0310019 60949 23390 63028 61791 60826 64301 54354 55349 60446 39002 39366 40238 38667 38122 21170 41702 45205 53752 103072 137852 25754 26170 27583 40554 36985 35425 49291 69851 \N 23401 26197 \N 40733 44657 41108 26281 22350 28905 235640 36496 34055 33753 1.03100 \N \N \N (582.6596, 7238.167)(583.66394, 1655.6143)(584.66833, 426.7967)(604.64526, 9735.101)(605.65, 2150.5007)(606.6531, 404.1459)(607.6497, 76.28) C42 H60 O13 P 66697 52508 65149 18676 18707 19580 62545 60943 59290 56892 33995 55664 37993 51279 61587 \N \N \N \N \N \N 2247 2651 \N \N 494 \N \N \N 3109 \N \N 1485 \N \N \N \N \N \N \N \N \N 6.18997 \N \N \N (804.38104, 299.91263)(821.41064, 3974.162)(822.41614, 1909.0922)(823.4236, 752.63617) C23 H49 N O \N \N \N \N \N \N 47006 48251 48601 56747 56147 57168 46817 \N 25525 2555 1411 3917 21589 25764 5310 5349 4616 1570 3014 2617 11007 12252 10071 8822 8303 8483 6035 6267 7185 3276 2552 2966 11192 3540 3532 3801 2.07301 \N \N \N (356.38983, 2337.2812)(357.389, 600.37244)(394.3489, 1618.8544) 2-amino-14,16-dimethyloctadecan-3-ol 74855 25020 76118 18147 19544 20344 40086 39778 39273 71571 73179 72409 58944 63469 31852 9487 10484 11257 41158 50884 12038 12364 12211 8137 8194 6868 23651 29651 23101 17127 18333 16391 13516 13168 13822 8222 7341 7723 41998 15174 14980 13866 5.50699 \N \N LMSP01080031 (314.3408, 4094.2507)(315.34198, 914.5641)(316.34244, 122.88714) C30 H35 N3 \N 21956 \N 60586 \N \N 66106 65716 63416 47296 \N \N 38511 \N 23390 50208 45749 45657 48038 46790 34832 34738 30981 42695 43757 44066 37763 41214 38241 25137 27318 30368 40702 41030 37285 37656 38571 42481 \N 40431 41906 37741 2.47321 \N \N \N (219.64801, 857.1562)(220.14882, 376.49387)(438.2849, 753.2773)(439.28876, 237.40749)(440.3051, 1290.42)(228.17238, 1022.7324)(228.65572, 390.66678)(455.31403, 1437.1234)(456.30664, 743.89777)(457.30997, 894.1228)(458.31268, 470.59518)(459.29797, 453.78525) PC(14:0/20:3(5Z,8Z,11Z)) Esi+ 5.0119505 29719 4672 7832 77731 165724 152745 3371 6042 6212 42447 67901 37470 27465 79542 18521 176104 183867 207248 586594 748198 222339 235498 140158 91306 165298 104117 331403 288558 324632 291000 84320 280729 327287 319392 190317 146291 132213 160474 470841 301567 173885 289941 5.01195 HMDB07881 C00157 \N (756.5533, 14000.261)(757.5561, 6532.395)(758.5602, 2042.4209)(778.53564, 6058.0684)(779.5378, 2875.883)(780.5504, 5997.498) C43 H79 N2 O13 \N \N \N \N 16395 \N 113332 110858 112071 11735 11161 11376 \N 1271 \N \N 4446 \N 9144 21206 \N \N \N 15687 4075 4159 9529 8858 \N 6407 5918 \N 4091 4057 \N 7194 \N \N \N \N \N 5931 4.88602 \N \N \N (832.56525, 2022.2646)(833.56903, 964.2963)(834.57196, 334.7658)(835.5654, 301.59)(836.55115, 75.22)(870.5196, 392.35666)(871.5181, 258.0375)(854.5492, 1175.6215)(855.5475, 504.37463)(856.5551, 311.0533) C27 H39 N5 O2 \N \N \N 48552 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 17771 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3.20152 \N \N \N (233.66449, 830.895)(234.1576, 296.14)(466.35, 683.83)(467.3374, 118.83)(468.3432, 853.97)(483.36316, 1361.6951) C51 H77 N2 O3 S2 \N \N \N 101586 57396 87998 4683 5931 \N \N \N 45954 36375 \N \N \N 9095 \N \N \N 6796 \N 6489 5542 8345 6949 \N \N 9440 6065 6851 7850 10258 \N \N \N \N 20555 \N 7829 5142 \N 5.81660 \N \N \N (415.7833, 969.86)(416.28494, 866.3171)(416.7852, 536.8366)(830.54517, 897.79)(831.5414, 527.57)(832.55176, 356.2286) C15 H34 N3 O2 Esi+ 1.8890084 \N \N \N \N 60387 \N \N \N 36877 \N \N \N \N \N \N 141231 158221 169141 159391 184142 \N 58510 \N 199712 209830 193483 112274 170454 100561 812927 873266 269117 177721 186691 181611 149955 143340 161845 194143 41080 89965 63189 1.88901 \N \N \N (290.72385, 705.43555)(290.40042, 482.11374)(291.27884, 134.38286)(271.25592, 79.0175)(306.29666, 1134.7538)(311.25452, 5465.071)(312.25366, 1309.3688)(313.26184, 198.86307) 5beta-scymnol \N \N \N 50059 46538 50045 \N \N \N \N \N \N \N \N \N 10390 10201 8857 32944 42371 4753 6932 6497 9528 8157 \N 21590 27765 22980 \N \N \N 13141 9590 10594 \N 8977 10629 55548 \N 9583 10693 4.39177 \N C16260 LMST04030173 (469.35364, 3756.1257)(470.36002, 1388.5192)(471.3566, 518.87) 1,2-Dibromoethane Esi+ 5.761893 54703 27805 56318 \N \N \N \N \N \N \N \N \N 57491 \N 48234 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.76189 HMDB60334 \N \N (596.5715, 4044.5156)(597.5805, 2592.984)(598.58453, 804.89404) C34 H66 Cl N3 O5 58162 47289 49729 \N \N \N 57671 52594 47785 41423 48641 46271 47278 42786 47345 \N \N \N \N \N \N \N \N 27449 \N \N \N \N \N 18179 \N \N \N 18127 \N \N \N 25837 \N 22629 \N \N 6.07596 \N \N \N (632.4754, 1544.0541)(633.47705, 531.8753)(634.477, 1107.8694)(635.47955, 437.2506)(636.4863, 1632.1859)(637.4883, 693.713)(654.4575, 556.1076)(655.4604, 217.79091)(656.45856, 273.71457) Isorenieratene/ (Leprotene) 63259 22288 59597 49774 51702 46084 61028 70001 64180 48674 48887 51756 37996 40151 19164 10727 11856 13094 19528 23346 \N 8039 7562 10043 10330 9003 13872 14681 12940 11200 11588 14591 10317 9619 9692 9855 9576 11192 29193 12912 11448 9683 1.10100 \N \N LMPR01070124 (529.3809, 4023.0374)(530.3828, 1466.3682)(531.3737, 371.76883)(567.3306, 373.22723) Aspulvinone H 67262 \N \N \N 39368 \N 54401 \N \N \N \N \N \N \N 35018 \N \N \N \N \N \N 32385 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4248 1.36501 \N C02008 \N (217.10246, 5869.625)(217.60106, 2228.9817)(218.10449, 858.7666) C8 H3 O27 P4 S 55418 \N 48492 38866 \N \N 49596 49943 50840 47462 54177 48394 51151 49325 44596 \N \N \N 3865 \N \N \N \N \N \N \N 2406 \N \N \N \N 4812 \N 2208 1744 \N \N \N 1515 \N 1894 \N 6.18400 \N \N \N (687.7649, 607.6112)(688.76575, 235.81403)(689.7444, 58.53)(709.7424, 2540.2805)(710.7486, 613.35626)(711.74695, 144.155) C54 H29 N22 O15 P4 \N \N \N 106373 124564 94514 39608 44961 25605 1275 3298 2177 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7507 \N \N \N \N \N \N \N \N 4986 \N 15874 \N \N \N 6.39000 \N \N \N (1350.1208, 2969.6418)(1351.1239, 2400.07)(1352.1251, 1059.6599)(1353.1295, 698.25165)(1354.1302, 171.69832) C18 H39 N4 45080 16479 44187 43098 44203 45481 50565 49785 51646 72301 71771 71264 54236 50676 26761 41064 40987 47414 80585 100742 18894 20224 18119 26309 26885 25816 45857 61860 46602 42810 47949 36833 26805 29463 29391 23720 22597 23946 144050 24260 24467 25106 3.66301 \N \N \N (645.6249, 221.97429)(312.32538, 5558.007)(313.3272, 1308.2657)(314.3247, 270.65335)(334.30563, 1439.3698)(335.30438, 372.12286)(336.3031, 113.38894) PA(O-16:0/18:1(9Z)) 51995 \N 53713 56931 \N \N 55707 55064 49260 45940 44762 44603 53044 45336 34219 \N \N \N 21976 23000 \N 13780 13286 13885 15823 \N 18510 20103 \N \N 12713 \N 15028 12047 \N \N \N \N \N 17372 \N \N 3.19002 \N \N LMGP10020094 (661.507, 662.0263)(662.5162, 293.4645)(643.5031, 191.07532)(644.502, 82.32727)(699.4585, 378.40128)(700.4696, 188.94199)(701.4451, 180.98999)(678.53064, 1404.7081)(679.53485, 951.9526)(680.54596, 1151.6746)(681.56134, 676.92053)(682.54987, 352.67004)(683.5527, 281.85727) C50 H59 Cl N2 58295 26854 54602 \N \N \N 55988 55960 \N 49940 50747 49519 47795 43993 \N 26467 27847 29241 33102 37682 24784 24602 25576 26226 26548 26952 29420 37080 29168 24543 27561 27711 25410 25986 27215 25266 23735 24378 41746 25651 27030 27332 1.03000 \N \N \N (723.44214, 2330.2153)(724.4447, 1655.391)(725.4514, 1572.1735)(726.4576, 1073.2075)(727.4503, 449.4)(728.4575, 243.71251)(729.46204, 113.895004)(705.4171, 414.55884) C58 H24 N13 O25 P3 \N \N \N 82959 89819 80612 \N \N \N 14511 17030 \N 11400 \N \N \N \N \N 26822 31022 \N \N \N \N \N \N \N 16683 \N \N \N \N \N \N \N \N \N \N 39960 \N \N \N 5.11898 \N \N \N (698.5138, 224.7525)(1396.0293, 1290.0219)(1397.0323, 1061.336)(1398.0331, 510.95)(1399.0377, 319.725)(1418.0238, 1044.176)(1419.0175, 776.213)(1420.0212, 440.885)(1421.0265, 274.70572) Stigmatellin Y Esi+ 1.7910051 32130 11888 30182 71260 69043 69471 50873 51260 45772 57494 61402 53684 57158 52878 29015 21580 24819 27143 215225 271955 32926 31675 30389 17444 19341 22376 75420 87674 73277 63119 70035 58759 51124 49778 52533 26598 26933 31751 124816 31995 29235 31034 1.79101 \N C12150 \N (485.28995, 1420.2206)(486.29312, 484.438)(467.27325, 665.0155)(523.361, 416.15298)(502.32153, 660.5759)(503.31778, 402.35773)(507.27274, 2457.4204)(508.277, 782.7106)(509.28522, 381.58313) C16 H38 N4 O S2 58154 43002 \N 52392 52118 49427 53992 \N \N 44354 50412 50650 52177 46973 42020 17726 \N \N 9211 10611 \N \N \N \N \N \N 10358 \N 15797 4134 \N \N \N \N \N \N 14732 \N \N \N \N \N 3.20301 \N \N \N (184.13255, 1272.0327)(184.6306, 356.79736)(185.125, 181.96178)(367.25305, 2635.9717)(349.2446, 370.24365) PG(18:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z)) 46119 21573 37074 \N \N \N 34222 31532 30290 82873 87824 98011 42096 62717 23777 37470 38026 41058 37619 46350 26870 14380 33382 18911 17717 38200 26259 44010 38876 30353 25939 42263 37325 31565 40688 168025 40592 125780 62278 24743 25005 23509 6.43556 HMDB10655 \N \N (795.52527, 951.57983)(796.52637, 792.3379)(797.5354, 574.43463)(812.55194, 1032.9424)(813.5429, 556.8246)(817.49774, 1218.0814)(818.50977, 571.25354) C19 H43 N4 73836 27559 73009 18705 19342 18588 47866 47812 46772 70823 73587 68936 64545 65133 31791 11722 11510 12943 60533 75100 15724 16072 16301 10270 10497 10186 30573 39119 32271 19229 22124 19181 17966 17960 17305 8542 8730 10080 61605 17048 15869 16728 5.84798 \N \N \N (328.3565, 5278.833)(329.3593, 1249.2656)(330.35892, 185.8404) C43 H64 N6 O3 P \N 38704 \N 57939 \N 26167 \N \N 75223 \N 38638 51828 \N \N 61358 121775 117322 113694 129568 134752 116313 88879 100115 86683 130005 88667 111073 130618 110190 92797 92270 113810 94140 97791 122950 102622 97185 93340 121588 94048 107178 112824 5.36494 \N \N \N (372.74634, 1843.9172)(373.2478, 909.373)(373.7495, 199.42715)(744.52344, 2797.189)(745.5188, 1149.03)(746.5119, 606.3355)(766.53766, 3584.2466) C21 H41 S \N \N \N 57717 72333 82699 \N 38985 30294 \N \N 17851 \N \N \N \N \N \N \N \N \N 5309 4832 25688 24488 17125 \N \N \N \N \N \N 18185 13326 \N \N 15931 \N \N 13353 8020 12452 2.47301 \N \N \N (326.3, 2357.705)(327.30505, 685.1782)(364.26355, 232.27924)(343.9118, 5460.8525)(344.3226, 1793.0309)(345.33093, 3773.7625) C20 H41 N O Esi+ 2.7860203 \N \N \N \N \N 6266 \N \N \N 96560 95553 91603 15788 19690 24583 46885 46823 52100 \N \N 7510 3029 6684 13720 14924 4999 22962 14299 20478 8135 \N 4248 8752 5700 5631 10043 5753 11240 256831 \N \N 1445 2.78602 \N \N \N (312.3331, 1449.9315)(313.33243, 360.01123)(334.3093, 2064.1829)(335.307, 597.27454) C59 H18 N13 O10 P3 S 71402 24248 70201 24322 24338 23420 68648 66144 63757 52121 57088 54039 63427 54309 32675 18495 18751 21285 8200 3282 15519 15015 15772 15918 16583 15734 15675 18057 18610 12714 13978 12197 19178 20752 19936 13940 13083 14844 1258 18730 18181 18409 6.05298 \N \N \N (1194.0308, 3137.718)(1195.0342, 2499.0137)(1196.0371, 1068.0952)(1197.0349, 334.25153) C26 H58 Cl N15 O 59072 47974 51506 \N \N \N 58286 52596 50034 41898 49761 48394 48237 44235 50150 \N 22936 \N \N \N \N 22305 23330 26512 \N 19213 \N \N 13524 17120 14331 18960 13497 18383 14123 15877 16847 24077 \N 21550 19671 19113 6.06697 \N \N \N (632.47485, 1372.179)(633.4755, 528.76666)(634.4764, 1043.3062)(635.47614, 435.612)(636.4849, 1199.5669)(637.4852, 522.2077)(638.489, 140.60777)(654.4532, 462.3287)(655.4528, 176.91151)(656.4518, 247.27853) C22 H46 N5 \N \N 28273 25657 24462 \N \N \N 20259 88612 90197 89627 53388 53574 29071 77284 78154 83866 56835 63880 14403 14670 14536 \N 35182 \N 50565 68978 54265 28658 31037 24407 15556 17620 14962 30952 27814 32785 320782 23422 \N \N 4.49138 \N \N \N (381.38037, 896.53394)(382.38522, 299.82864)(383.3848, 92.44142)(398.4036, 4466.661)(399.4035, 1477.9271)(400.40842, 1161.8534)(403.35962, 672.3911)(404.35535, 153.083) C4 H2 N O2 P2 50286 \N 55615 \N \N \N \N 55550 52525 40053 46607 45549 58555 50749 \N \N \N \N 140700 124284 \N \N \N \N \N \N \N 91732 71537 54882 56459 \N \N \N 33014 \N \N \N 104918 \N \N \N 0.35588 \N \N \N (313.16583, 240.228)(158.965, 20726.352)(159.97018, 622.9595)(160.97057, 358.28)(139.07259, 2901.5498) Cer(d18:1/23:0) \N \N 1614 66221 67978 67067 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7.45394 HMDB00950 \N \N (636.62866, 2252.8225)(637.6277, 1085.165)(638.6265, 471.72998)(618.6157, 866.4133)(619.61475, 444.62)(620.6151, 202.48)(658.6109, 3324.4473)(659.6131, 2091.9668)(660.6165, 626.60333) C37 H79 Cl N4 O10 \N 6151 \N \N 111228 79094 \N \N \N 49834 21313 53682 34119 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7.32092 \N \N \N (775.55286, 602.7871)(776.55914, 284.5114)(777.5692, 326.89432)(792.5782, 1174.4943) C15 H36 N5 O P 60036 36360 59247 56592 57021 58688 52893 54280 52707 41799 44863 47928 52867 51722 36495 35113 36334 34514 40224 39237 32547 35706 32341 37124 34832 31466 42813 40322 37961 24830 25501 26374 33954 34552 32891 27588 28948 33362 47547 38728 35443 34431 3.19101 \N \N \N (334.2728, 4741.44)(335.27203, 1169.8396)(356.25482, 1063.7075)(357.25827, 181.30244) C22 H5 O23 P4 \N \N \N \N 184129 178735 \N \N \N 8009 8376 11762 600 14256 1542 22168 \N \N 53847 94711 \N \N \N 25413 \N \N 35605 34583 42672 17996 \N 24631 18538 19383 21420 4698 \N \N 58699 24147 \N \N 6.24999 \N \N \N (1562.6056, 400.47186)(761.8243, 1807.2284)(762.8283, 557.3822)(783.8108, 608.82263) C17 H36 N5 O17 P S2 \N \N \N \N \N \N \N \N \N 52386 49499 \N \N \N \N \N \N 43937 \N \N \N \N \N \N \N \N \N 8807 13029 \N 9467 \N \N \N \N \N 12641 9391 \N \N \N \N 3.73500 \N \N \N (339.5712, 5393.2227)(340.075, 663.17377)(340.571, 741.8062) C43 H74 N3 O16 19512 \N 16028 121061 123218 121817 \N \N \N 34211 36993 33526 24692 21874 8741 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 8.52588 \N \N \N (889.5143, 849.42377)(890.518, 406.33633)(891.5207, 139.015) 8,15-Isopimaradien-18-oic acid 45873 21541 46431 59703 64411 57447 49702 41814 50197 54556 64087 74258 55055 50021 32639 \N \N 11380 20862 31689 14828 14970 12297 18654 \N 17485 8937 14152 \N 15167 15317 16762 14528 \N 14142 15081 16142 \N 45063 22061 22193 21334 2.25000 HMDB35692 \N \N (303.23077, 2708.4363)(304.23688, 655.6196)(305.24063, 652.97375)(285.22037, 1486.9275)(286.22034, 331.08636)(320.2572, 803.2494)(321.2573, 243.9224)(325.22073, 736.1282) PE(16:0/20:1(11Z)) 11091 3723 \N \N 198715 144737 6854 8763 10628 \N 42046 37545 52665 46885 \N \N \N \N \N 524354 \N \N \N \N \N 53426 168943 228650 174563 \N \N \N \N \N \N \N \N \N 683156 \N 53901 \N 5.49498 HMDB08933 C00350 \N (1514.1157, 16154.266)(746.5647, 7359.911)(747.5673, 3340.5945)(748.5623, 1341.771)(768.55646, 4645.615)(769.5579, 1939.8711)(770.55835, 432.27332) Ceramide (d18:1/18:0) Esi+ 6.336957 2719 28123 2079 125148 129883 128547 \N \N \N \N \N \N 3383 3027 38673 10170 12183 11961 480 911 8138 9245 4566 11730 8977 7334 8199 11231 \N 3170 5710 3301 8343 6726 \N 9498 11659 8088 13352 6617 11262 686 6.33696 HMDB04950 C00195 \N (566.55115, 24519.754)(567.55347, 9677.258)(568.55804, 3152.0522) Esi+ 5.3130007 \N \N \N 51314 51441 51172 \N \N \N \N \N \N \N \N \N 34018 36469 29604 67227 70343 22237 25305 20428 31035 28366 24037 57131 57556 59338 31642 35312 35439 34748 39019 40412 38334 38108 42812 87576 35264 28210 32960 5.31300 \N \N \N (1120.4031, 407.49597)(1120.897, 416.37305)(1121.3989, 256.35934)(1121.784, 159.11696)(1130.3046, 113.57333)(1131.3007, 1592.7411)(1131.8005, 2226.1892)(1132.3038, 1576.8092)(1132.8002, 903.2163)(1133.306, 354.36816)(1133.7896, 178.897) C32 H48 N3 P2 \N \N \N \N \N \N \N \N 74775 72259 74082 4256 4265 79272 \N \N \N 9659 26071 22539 \N \N \N 8919 7140 \N \N \N \N 21221 20853 11112 10082 7099 8552 \N \N 12747 16662 \N \N 7657 1.14310 \N \N \N (269.183, 2109.2932)(537.34064, 2193.6538)(538.3433, 781.01605)(539.33, 201.90332) PE-Cer(d16:1(4E)/20:1(11Z)(2OH)) \N \N \N \N 51624 \N \N \N \N \N \N \N \N \N \N 3248 3919 3326 5344 6801 3670 4253 4721 \N 4958 3623 4352 4500 4358 3545 3914 4411 3929 4114 4543 3546 3696 3378 6533 4061 \N 4093 6.12799 \N \N LMSP03020083 (703.54517, 945.6869)(704.5443, 255.74998) Fexofenadine \N \N \N 53084 48812 53247 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3535 \N \N \N \N \N \N \N \N \N \N \N \N \N 3426 \N \N \N \N \N 1.41500 HMDB05030 C06999 \N (502.2958, 2162.4019)(524.27563, 1296.968)(525.27844, 356.222) C43 H85 N2 O6 \N \N \N 110164 111597 113333 3841 \N \N \N \N 6533 6294 11610 \N 75921 8031 10172 40858 40108 9686 10189 15979 22784 8803 21568 53096 26635 88241 19732 112128 83071 87607 78174 30819 13666 18201 23974 255706 97476 18290 18532 5.70470 \N \N \N (726.5418, 2234.2014)(727.54297, 1071.4685)(728.5207, 6960.9434)(729.52313, 3007.6414)(748.63, 1207.8704)(749.52527, 670.3342) Esi+ 4.842995 25466 81446 25915 59053 66374 60906 11637 151307 11494 37895 37689 33286 32784 29694 118286 \N 8660 11191 39668 31772 11126 \N 10251 \N \N \N 25599 34902 25483 15757 16426 15496 14796 13249 15355 \N 8934 \N 53202 15159 15308 15929 4.84300 \N \N \N (452.51773, 2096.8884)(453.51495, 755.0223) C18 H41 N7 O \N \N \N \N \N \N 61720 62163 63573 \N 38359 35381 \N \N \N 10624 10551 9515 118215 89820 40457 43128 42286 20623 19996 17666 60115 38668 49945 71146 76027 77490 27558 27650 22138 12417 11646 13809 \N 26631 24455 22359 2.18901 \N \N \N (372.34616, 6774.204)(373.34396, 1784.4219)(374.34265, 259.0543)(375.34396, 46.436665)(394.32278, 182.4126) C43 H75 O2 \N \N 32103 78086 74826 78991 56008 51035 \N 46444 47643 44971 36020 28715 \N \N 5410 8134 \N 2205 5466 5748 4531 4311 6973 \N 5832 6506 5364 3055 \N \N 5267 5865 \N \N 5452 7599 11756 5672 5565 6454 6.33005 \N \N \N (625.20734, 2028.0798)(626.56415, 818.47266)(627.44946, 548.50336)(627.6183, 106.05)(607.3906, 428.97)(608.393, 131.47)(646.5658, 1346.0037)(647.5686, 612.972)(648.5752, 120.35271) b-Chlorogenin 3-[2'',4''-dirhamnosylglucoside] 33470 \N 34306 79618 80040 79510 \N \N \N 54204 57572 55625 44002 37883 19645 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7.30995 HMDB36245 \N \N (887.4996, 946.50543)(888.50354, 475.80457)(889.5097, 275.52454) C36 H68 N7 O P2 57044 36437 57800 \N \N \N 59381 61578 56840 49140 56052 53262 53563 47271 41186 \N \N \N 5094 \N \N 10980 \N 11344 \N \N 7609 \N \N 9814 \N \N \N \N \N 9999 \N 10710 \N \N \N \N 6.05598 \N \N \N (677.50476, 303.4558)(678.4975, 178.804)(659.49255, 919.5737)(660.49725, 400.72)(694.524, 996.7948)(695.5273, 110.33601)(696.5206, 171.724) C38 H36 N30 O21 P3 S5 \N \N \N 79908 \N 63272 \N \N \N \N \N 14687 \N \N \N \N \N 101714 105113 102493 93388 92252 90569 89148 97402 \N 120510 \N \N 94530 \N \N \N 104311 102632 106967 \N 91453 102771 91400 98912 \N 5.32301 \N \N \N (751.53174, 1497.7047)(752.0294, 975.04504)(752.5315, 821.442)(753.0325, 242.65215)(1502.0522, 1075.3215)(762.5145, 1469.5955)(763.0197, 585.9578)(763.51526, 951.74567)(1519.104, 718.5227) C47 H79 N9 S2 \N 22444 \N 88454 94479 70722 \N \N \N 28416 \N \N 36301 \N 27599 183822 172274 194092 421508 576305 144401 147392 145595 176181 193941 190549 303124 377138 307212 204971 218702 212991 197702 200559 214360 169415 157047 173772 549443 165201 161401 153698 6.01397 \N \N \N (834.59894, 5770.804)(835.6012, 3245.5583)(836.58527, 1792.2831)(837.58954, 803.8366)(872.5357, 252.96999)(873.5351, 196.74869)(856.6429, 4683.3926)(857.58484, 2622.5684)(858.592, 919.61694)(859.59625, 175.4292) C29 H59 N3 O P S 13428 4708 11926 99310 96196 94074 114017 113914 117428 30296 30767 27861 15072 15287 6213 24964 \N 34543 \N \N \N \N \N 23816 \N 23524 \N \N \N \N \N \N 3610 \N 6432 \N 14038 \N 15121 866 847 \N 2.47200 \N \N \N (1079.8179, 482.59952)(1080.82, 255.20662)(529.4119, 1892.7101)(530.41254, 746.33)(511.41833, 172.65999)(567.3774, 177.70221)(546.4289, 556.84906)(551.4007, 3049.8752)(552.4065, 1055.8649)(553.3969, 428.69815) LPA(0:0/16:0) 57271 34191 57161 \N \N \N 59834 60995 54941 52718 57657 58477 53597 47754 38142 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.04900 HMDB07849 C00416 \N (206.12952, 646.97577)(206.6251, 244.3691)(411.2489, 136.14499)(449.2043, 415.4867)(433.22665, 3823.502)(434.22476, 1868.7074)(435.23413, 1040.9542) Ceramide (d18:1/22:0) 37914 11348 41915 \N \N \N 112014 121359 114213 42748 46263 44282 \N 5874 2396 \N \N 934 \N \N 3051 3624 3394 2545 2258 \N 7369 5788 6418 4483 5567 4669 2188 \N \N \N \N 1121 \N 3238 2014 2623 8.12490 HMDB04952 C00195 \N (622.61487, 2757.1614)(623.61615, 1221.1589)(624.618, 368.5039)(625.6121, 191.17001) C44 H88 N3 S 62164 19300 62390 65528 66112 64001 55500 57133 55819 47438 49428 47980 57628 55618 25956 16046 15598 19043 35520 40521 13085 12860 12453 16108 15397 16708 21931 28774 22756 9903 12217 10164 15122 16491 16296 10608 9180 10363 41289 17623 17147 16920 3.29801 \N \N \N (691.6762, 3775.6917)(692.6798, 2038.772)(693.67773, 784.44714)(694.67065, 150.78917) C12 H24 N5 O \N \N 27085 25855 \N \N 50841 98134 \N \N 93373 \N \N \N 21540 23405 27090 \N 9333 \N 18660 18688 19646 28212 29930 28788 \N 35326 32869 15575 31973 28821 25331 26906 25912 20542 \N 24687 61657 32942 \N 30058 1.85201 \N \N \N (526.43005, 1163.7819)(527.4288, 355.30856)(531.38214, 932.3912)(532.37933, 366.30457)(256.2941, 186.02524)(257.2945, 113.815) C53 H78 N O4 P 13297 \N 17269 110277 95964 105799 62709 63699 66864 37537 45282 40602 35609 29848 14539 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.46199 \N \N \N (824.6356, 705.5542)(825.56445, 447.5015)(846.5556, 1057.5306)(847.56024, 639.54)(848.56335, 167.30142) C20 H39 \N 29962 \N 70488 71664 67919 61407 62179 \N \N 60636 42509 \N 37014 24790 \N 20087 23261 39477 58974 20973 18196 14806 15230 19452 19266 38242 50545 39187 19663 20581 28829 22079 20150 26989 25023 21900 26197 95987 26703 24444 24089 1.35101 \N \N \N (581.59076, 600.51324)(280.30905, 5343.8887)(281.31155, 604.91034)(302.29465, 3629.9868) Vitamin K1 45966 17483 46300 63356 65677 64488 60218 57057 67389 56510 55743 55042 55673 57912 24039 54143 58301 60008 82421 119719 25830 30895 27863 34901 36608 35972 43910 59063 44184 60603 73822 63054 33829 37235 36252 26608 30055 27066 187774 57288 57040 58896 1.67800 HMDB03555 C02059 \N (451.35803, 909.5215)(452.36328, 315.17517)(453.3624, 65.3803)(468.39053, 3548.9878)(469.393, 1001.9363)(470.39725, 181.47836)(473.3438, 4788.0244)(474.3465, 1360.014)(475.34134, 240.8705) C48 H99 N 67745 24814 68197 84630 87235 85280 33371 34086 34283 48029 48833 47260 50727 53010 26174 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 8.52393 \N \N \N (690.7836, 3175.4873)(691.7867, 1715.8766)(692.78644, 502.87598) C38 H65 O4 P3 56433 25328 56268 31660 31187 31675 66034 64931 61623 61230 66803 61677 75812 61260 41791 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2.10799 \N \N \N (679.41693, 4468.406)(680.421, 1951.2094)(681.4254, 547.43866) Diethylhexyl adipate Esi+ 3.1931243 7428 30634 \N 210121 \N \N 147767 6457 \N \N 7551 6321 7139 \N \N 4190 7632 3583 \N \N 5371 \N \N 30205 22636 3528 6015 14382 \N \N \N \N \N \N 11705 \N \N \N \N \N \N \N 3.19312 HMDB40270 C14240 \N (371.31656, 3559.6401)(372.32184, 962.59894)(373.31656, 798.88214)(353.29694, 373.78143)(388.3398, 2564.843) 7-(bromochloromethyl)-3R,4S,8-trichloro-3-methyl-1,5E,7E-octatriene \N 39015 51056 52936 \N 43690 \N \N \N 63827 63822 59165 \N 56546 48497 \N \N 2461 \N \N \N \N \N \N \N \N \N 1978 \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.18697 \N \N LMPR0102030001 (722.748, 1571.502)(723.2519, 617.4054)(723.74176, 6554.417) C26 H56 N3 O S2 Esi+ 5.025997 68442 1033 12783 9675 8524 9375 74354 112740 66740 51447 122990 86255 61091 64899 47268 7402 14364 80602 29359 28935 \N 3847 \N 7130 6215 16108 11365 27609 12492 9187 20527 8167 28046 12803 35364 10935 9754 14537 42312 43025 9129 10550 5.02600 \N \N \N (529.3446, 703.68933)(530.3505, 390.9145)(508.42026, 2951.918)(509.4226, 1269.0797)(510.41904, 560.2555) Arg Gln Glu Esi+ 0.99800223 57872 29897 50879 \N 11115 14640 46984 51347 47607 84704 91351 84296 69350 63218 41792 12758 12578 12430 37661 36968 20743 21157 21119 11882 11857 11551 33586 38343 36558 27380 \N 31676 20844 20372 20106 19964 17098 18656 27921 22768 22269 24029 0.99800 \N \N \N (216.6121, 504.18896)(207.60703, 6238.427)(208.11264, 1668.5461)(208.61006, 263.40155)(449.3407, 1286.024) C18 H3 O4 P4 S5 26608 8988 26089 83823 84654 85442 93480 91561 94361 45242 47763 45402 26836 24840 13325 4158 4437 2110 \N \N \N 2112 \N 3391 4112 \N 1233 \N \N 901 \N \N \N 3489 \N 2318 \N \N 8539 \N 1083 \N 6.32898 \N \N \N (567.75946, 2932.4983)(568.76483, 751.04395)(589.7448, 3078.145)(590.74915, 726.4974)(591.75305, 191.9375) C17 H3 N O9 P4 S2 \N \N \N 56015 56071 \N \N \N \N \N \N \N 62156 55536 37173 \N \N \N 3951 \N 13554 \N 12672 \N \N 13808 \N 21511 \N 10923 \N \N \N 13542 14795 11962 \N \N 1865 \N 16914 \N 6.05698 \N \N \N (1128.6459, 950.0672)(1129.6506, 493.13553)(553.82715, 2519.4028)(554.8313, 633.67126)(575.8137, 2470.3374) C35 H76 N13 P4 69024 33472 59742 18086 23390 18036 67536 68795 68884 63702 65515 60962 68812 67170 48002 10389 \N 11911 53172 79933 7838 4792 7336 8178 9496 9430 20155 41261 18765 \N 9410 11004 \N 12334 \N 10278 \N 9511 101238 12475 9439 12420 5.00500 \N \N \N (402.26553, 1453.8068)(402.76974, 1292.5393)(403.27377, 584.18)(803.5359, 2455.7302)(804.54065, 888.3664) C29 H60 Cl N15 O2 S 62878 31778 58735 60138 62136 59337 61998 61274 56104 51405 52949 54411 51101 49696 28484 \N \N \N \N \N 23060 \N \N \N 24673 23199 \N \N \N \N \N 23712 \N 27625 \N \N \N \N \N \N 25567 \N 1.03700 \N \N \N (359.7354, 1596.0684)(360.23752, 1380.1614)(360.73438, 586.76764)(379.2391, 392.2525)(379.74228, 69.939995)(368.2446, 3041.9084)(368.74472, 1738.6957)(369.2403, 1586.5919)(740.4187, 445.3119) C26 H28 N2 O2 S 28837 50490 63028 41742 52463 40733 59868 72831 76455 52215 59560 58729 54893 49243 42204 44859 42996 41898 53222 54090 34166 24793 33788 35754 35646 36064 49589 53079 49111 42019 44056 44658 44617 44585 39891 37063 37205 39846 43694 40545 42261 34865 1.35558 \N \N \N (217.1008, 6526.503)(217.60022, 2281.0261)(218.10378, 795.9884) Talaromycin A \N \N \N \N 52364 \N \N \N \N \N \N \N 63512 67958 30841 \N \N \N 47009 64493 17478 \N \N 16530 \N \N 40172 \N \N \N \N \N \N 20640 23393 \N \N \N 176395 51787 \N 52002 1.08901 HMDB30143 \N \N (231.15752, 2115.44)(232.1581, 314.04916)(233.15564, 552.45)(213.1476, 3117.3772)(269.18073, 1536.5978)(248.18561, 762.27167)(253.14465, 5095.3906)(254.15062, 624.71783) Cavipetin C 50729 19448 46689 37372 \N 37112 62667 64228 63215 75255 75861 74885 58894 52403 33629 40612 35959 42286 96781 132026 26359 27963 29004 34776 32835 32768 51513 61272 49812 64814 71417 62798 33082 32445 34951 32831 33043 37299 86833 42167 41292 41068 1.66300 HMDB30366 \N \N (799.509, 202.94858)(800.5127, 124.35682)(389.26697, 1889.117)(390.27185, 603.9997)(391.27692, 580.6338)(406.36758, 1084.9377)(407.33405, 337.20996)(411.25043, 6064.861)(412.25473, 1695.626)(413.26068, 788.85315)(414.2609, 104.81333) C30 H68 N20 O2 P2 69024 34011 59742 18427 26175 20162 67872 68795 68884 63702 65515 61322 68946 67170 48002 \N 10184 \N 51517 79591 6878 4623 \N \N \N 9244 20155 41261 19885 \N 9176 3633 12719 12334 13951 9972 \N \N 101310 11764 9259 9781 5.01500 \N \N \N (402.26538, 1540.8256)(402.76974, 1287.1421)(403.27377, 584.18)(803.5368, 2798.9277)(804.5415, 1009.768) > limit Esi+ 6.339973 \N \N \N 53966 \N \N \N \N \N \N \N \N \N \N \N 45416 43868 48427 \N \N 38657 38173 40731 43848 45095 45235 44022 48631 45054 27864 30554 28017 38839 37823 39387 38186 36092 38159 \N 37548 38892 37389 6.33997 \N \N \N (1487.0767, 198.89496)(1487.5874, 236.35002)(1488.0889, 319.49454)(1488.5928, 130.41125)(1489.0912, 238.62914)(1489.602, 148.6039)(1498.0846, 1778.5037)(1498.5881, 327.60425)(1499.0822, 1553.1704)(1499.5829, 200.73239)(1500.0862, 869.4274)(1500.5941, 253.73238)(1501.0863, 485.27335) Cer(d16:1/17:0) 43521 16916 42020 77442 76889 75273 81570 78575 77760 49092 46434 45470 42577 38170 19960 10221 10979 10812 5584 4331 6933 7049 7686 10304 8400 8289 6648 5946 6520 6219 6326 6396 8517 9495 9012 9431 8675 9857 8416 8862 9045 7742 5.46299 \N \N LMSP02010015 (1069.9803, 157.67142)(524.50323, 1416.6539)(525.50574, 546.6883)(526.5026, 195.3495)(506.49042, 350.0267)(507.4901, 191.73561)(562.4669, 212.99399)(546.4823, 1231.3909)(547.48456, 501.08398)(548.4834, 333.6879) Cer(d18:1/24:1(15Z)) Esi+ 7.2529445 6874 3713 4934 225371 229966 229853 5692 8717 9501 5503 6536 7103 \N 10067 4027 12275 7468 13031 18733 9938 15395 15117 10177 9518 8763 8392 9939 11887 9813 9450 10779 10594 10569 11639 11880 10433 10489 10893 38676 10706 10824 10359 7.25294 HMDB04953 C00195 \N (648.6254, 822.5858)(649.6288, 415.1234)(650.6301, 264.84134)(670.6102, 1597.3235)(671.6111, 813.54047)(672.61255, 203.88316) C52 H95 N12 86823 29219 81538 \N \N \N 15727 \N \N 87061 85786 83576 14408 \N 3181 \N \N \N 23198 16918 789 487 \N \N \N \N 12203 14682 13568 25197 29152 26149 \N 957 \N \N \N 8151 \N \N \N 14681 8.61285 \N \N \N (888.7895, 607.80316)(889.789, 432.0369)(890.7907, 147.2695) Octadecylamine 40364 17488 41625 76721 78659 81205 51650 53812 \N 54868 52680 46129 62320 66523 41564 12431 14606 15172 128361 151334 14607 14102 15147 7988 8860 8907 34310 48127 35249 14529 16399 21363 20930 20251 22677 10743 10233 11154 38415 12179 \N 11273 1.56001 HMDB29586 \N \N (270.3147, 5674.278)(271.3175, 1171.5883)(272.3157, 147.95863) C28 H11 N8 O7 P3 49979 \N \N \N \N \N 40359 \N \N 61375 \N \N 67156 \N \N \N \N \N 6607 5779 1324 \N \N 1026 \N \N 3427 \N 3715 \N 1780 \N \N \N \N \N \N \N \N \N \N \N 6.17798 \N \N \N (1329.2191, 477.3617)(665.00354, 3028.6064)(665.99567, 928.5726)(686.9843, 1315.5165)(687.9945, 570.7844) Arg Gln Glu 69344 25922 52980 \N 11515 15811 49524 53993 47805 86871 83228 78396 79827 70927 40598 24870 15811 23630 39140 48060 28389 28927 32896 19061 19766 22582 39926 47028 45905 36646 38612 37130 28418 25461 31395 29581 25881 24913 27996 22316 33461 32518 0.99900 \N \N \N (216.61206, 285.92352)(217.1072, 61.07)(432.21103, 354.1425)(207.60692, 3706.2512)(208.11261, 953.77594)(208.60995, 153.42752)(449.24835, 904.7724) C10 H19 N2 P 41351 \N 42019 74617 \N \N 76179 \N 72111 \N 54582 50756 \N \N 26788 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 27138 \N \N \N 2.47201 \N \N \N (397.26224, 1733.1156)(398.2601, 999.64)(399.2674, 1016.05)(422.2678, 137.79)(199.13675, 1583.9133)(200.13878, 163.92) C21 H43 N8 O 42761 22129 44933 65474 60916 62866 62575 60510 63984 65716 67394 69036 55952 50895 27802 37579 41694 49488 78395 127143 24898 24200 23553 26530 29306 31356 32698 49916 \N 55496 62265 58671 1408 25274 30065 24532 23184 21443 90580 36196 39988 42855 1.71100 \N \N \N (424.36267, 9234.228)(425.36517, 2406.7197) Cer(d18:0/16:0) 22850 7983 \N 88454 89779 86413 94043 94042 96369 47509 41514 40551 24847 23397 12658 23472 20079 22621 16624 6963 14031 13682 12720 21273 19474 23895 12848 16141 15013 11996 11709 11715 18742 16082 16996 16322 16250 19248 26353 14788 15315 14691 5.98398 HMDB11760 \N \N (1102.042, 245.35667)(540.5334, 1799.6838)(541.5356, 667.4268)(542.53143, 240.30565)(578.4812, 171.13817)(562.5171, 1903.4668)(563.51624, 815.06464)(564.52325, 402.9429) Octadecanamide Esi+ 3.7310157 48442 \N 52045 43970 \N 42648 49644 53679 53236 160290 50534 60388 31307 47830 22004 31841 32902 36972 89886 92074 15335 14551 17391 25558 24237 23693 30848 38295 34984 25244 25432 23325 22087 19311 20986 14375 22321 5206 94274 14673 13436 35726 3.73102 HMDB34146 C13846 \N (284.2942, 4316.8857)(285.29285, 1115.3348)(286.29898, 330.6137)(306.26517, 95.44334) PG(18:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z)) Esi+ 6.443021 40670 26993 49944 24409 40264 \N 44319 33937 38341 125613 110248 114816 49018 40945 33409 85631 151438 23159 250023 \N 91668 139525 145000 89595 120883 147321 151082 150517 72096 115909 125460 178325 125242 156570 6498 103153 134167 120689 276727 168056 179481 124262 6.44302 HMDB10655 \N \N (795.5184, 1062.3557)(796.5237, 645.736)(812.55316, 702.0187)(813.5444, 402.83496)(817.4982, 2716.4155)(818.5074, 1416.4412) C40 H62 Cl N10 58959 \N \N 37841 \N \N \N \N \N \N 64027 60646 \N \N \N \N 22640 12003 \N 70113 \N \N \N \N \N \N 21290 \N 19323 \N \N 21857 14340 \N 3793 12951 \N 14676 127223 \N \N \N 5.90502 \N \N \N (718.492, 470.91)(738.5364, 1909.6428)(739.5347, 1033.7913)(740.52313, 4996.71) PC(15:0/16:1(9Z)) 22621 11267 22082 125613 \N \N \N \N \N 50975 54405 59514 82251 78833 47634 427897 427416 437374 994009 1131848 359004 392360 386181 431155 431778 431963 862047 964185 795933 457008 432597 478933 510984 486831 512275 455913 459679 512987 1411934 440834 414782 430094 5.82599 HMDB07936 C00157 \N (1436.0752, 154.81749)(1437.0747, 142.5875)(1438.0806, 298.13)(1439.0828, 219.065)(1458.314, 195.18124)(1459.0638, 190.6043)(1460.0712, 307.48288)(1461.0697, 229.27568)(1462.0729, 183.006)(718.5383, 7419.191)(719.54193, 3242.082)(720.55304, 7021.1323)(721.55634, 6478.172)(722.55615, 1775.58)(723.5495, 311.77667)(740.5208, 4443.684)(741.52454, 2076.8022)(742.5369, 6455.6396)(743.5379, 3611.5354)(744.5459, 2006.6864) PS(20:4(5Z,8Z,11Z,14Z)/18:1(9Z)) 60817 34172 61273 11134 8240 22403 82915 79332 77759 75201 70733 66811 65379 65579 54691 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.25497 HMDB12434 \N \N (810.57465, 1176.7087)(832.5085, 6130.673)(833.5139, 2789.2087) C41 H73 N3 O \N \N 35118 \N \N \N 67174 65184 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5347 \N 3682 \N \N \N \N \N \N 4851 \N \N \N 5894 \N 4533 \N \N 6.32699 \N \N \N (624.5964, 1867.5587)(646.5638, 1387.0989)(647.56805, 620.5738)(648.5741, 130.55376) Alpha-linolenyl carnitine 56310 30531 53644 56442 54695 58457 61475 60754 60198 66231 64953 64290 57625 53872 39643 18460 18920 19329 30477 41497 13059 14625 15632 15029 15194 17002 21369 25580 20487 21041 21204 22661 15492 16252 17673 15350 14892 15196 35641 17281 15839 16508 3.18501 HMDB06319 \N \N (422.3272, 3496.4011)(423.32877, 1212.6815)(424.33063, 204.07411) C58 H14 N8 O20 P2 S 75865 29368 72135 51773 51369 52113 69154 68590 61109 52150 54667 52860 65108 49445 33970 870 238 \N \N \N \N \N \N \N \N \N \N 1446 1568 \N \N \N \N \N \N \N \N \N 3282 \N \N \N 6.14798 \N \N \N (1236.96, 3684.6106)(1237.964, 3170.932)(1238.9658, 1486.0599)(1239.9695, 603.40735)(1240.9711, 135.68643) Prostaglandin E2 p-acetamidophenyl ester 64753 41839 60362 53262 \N 56265 60832 68368 \N 55294 62757 \N 57601 53912 37420 \N \N \N \N \N \N \N 37779 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 23990 39317 42682 \N 1.04400 \N \N \N (243.64677, 2355.255)(244.15056, 1058.4911)(244.65125, 395.11438)(252.15807, 2168.9133)(252.65431, 942.2787)(253.15176, 1775.4108)(503.6981, 310.75934)(504.3168, 150.849) LPA(0:0/16:0) Esi+ 1.0489959 65009 36339 59676 \N \N \N 60634 67644 57490 58127 63254 61730 54053 51789 37866 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.04900 HMDB07849 C00416 \N (206.13051, 605.3508)(412.2606, 934.6058)(449.3289, 138.3175)(450.34534, 375.61002)(433.2268, 3614.0818)(434.22473, 1741.9093)(435.23413, 972.7759) Arachidonic acid \N \N \N 20641 15159 \N \N 81577 80003 \N 86223 \N \N \N 53223 5162 3741 \N 39872 52363 10430 19243 17392 9517 9855 10722 9463 13417 14485 5956 7144 4277 4765 3758 2549 3799 3248 5176 23406 3454 2965 3329 2.37636 HMDB01043 C00219 \N (305.2472, 1755.6819)(306.24933, 406.46707)(307.24954, 218.13365)(287.23386, 719.2372)(322.2723, 652.05774)(323.27225, 254.71732)(327.2316, 1081.3787)(328.22995, 229.43286)(329.22876, 163.39) PE(18:0/P-18:1(9Z)) 8658 \N 6996 212837 212638 207335 5613 5994 5432 13242 12731 12707 12379 14491 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.59098 HMDB09018 C00350 \N (730.5758, 2696.1519)(731.58014, 1272.5917)(732.5779, 525.13007)(752.5518, 2393.9202)(753.5553, 1121.6239)(754.5646, 510.583) C53 H80 O12 P2 31368 10709 28265 51046 51853 54437 116707 117185 110938 57596 61960 57944 42501 32107 20337 \N 6212 \N \N \N \N \N 5980 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4704 \N 6.46297 \N \N \N (971.52484, 213.07762)(972.52966, 174.2231)(988.54645, 1139.6683)(989.5497, 621.8711)(990.55695, 261.12802) C43 H89 N 42683 13468 41699 159151 157746 156009 23035 23714 23034 36288 36901 34733 26777 \N 13385 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 8.37995 \N \N \N (620.7042, 3767.402)(621.70685, 1827.3217)(622.6979, 590.5064) Spisulosine 62750 22346 64013 \N \N \N 42233 42489 51356 92408 81214 86500 46151 55865 30649 \N 3812 4325 93516 90636 4470 4753 5508 \N 4404 3961 12341 12735 11654 84162 82771 88246 5171 4942 5119 \N 3995 \N 34972 7277 7713 7227 2.26801 \N \N LMSP01080032 (286.30908, 3373.9883)(287.30914, 714.3627)(288.3112, 104.649994) Stigmatellin Y 36732 15344 37839 62736 59133 62152 62894 66513 59738 67349 76368 66985 74528 62633 37325 20390 25067 22465 227503 299243 33678 30213 32180 16156 17229 22489 81472 100780 80511 70418 76663 71017 52439 55349 55283 25647 29016 33692 131756 30823 29524 27402 1.79001 \N C12150 \N (485.28998, 1485.2927)(486.29333, 507.4835)(487.30255, 75.27799)(467.2736, 675.1513)(523.2512, 574.4681)(524.25793, 180.6603)(525.26, 99.33455)(502.3197, 669.0193)(503.31616, 404.13)(504.31906, 131.35477)(507.2727, 2553.2908)(508.2769, 811.4924)(509.28476, 376.59076) C16 H19 N 64962 22600 64531 43027 \N 44279 48091 49037 49635 62676 62898 61139 88174 88328 43915 \N 2976 \N \N \N 39078 39915 38335 41434 43467 43033 13128 \N 10523 50020 52773 51099 45798 44388 45533 31863 31009 33421 19737 48938 47501 47530 1.58000 \N \N \N (226.15846, 8756.531)(227.16183, 1812.3572)(228.16179, 228.39499) C32 H41 O3 44510 14452 45482 91776 91194 90041 53420 51942 52814 51390 54390 56290 63417 59626 29929 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2.81999 \N \N \N (969.60077, 152.69916)(474.3138, 3775.5051)(475.31726, 1296.8474)(476.31735, 222.28665)(512.27106, 497.87466)(491.3473, 382.14938)(496.29556, 2046.8906)(497.3119, 811.4318) N-arachidonoyl alanine 51124 30458 50215 30082 38549 32187 27662 24731 21335 111279 117817 114657 85819 62301 52633 55952 64769 64306 17091 19667 14486 16061 15695 23510 31107 33883 26899 38751 33575 34641 37020 27102 13221 15155 17342 35743 32248 28169 103783 15842 22599 20135 3.72801 \N \N LMFA08020153 (188.64792, 1918.9545)(189.14597, 513.17566)(189.65039, 59.597366)(376.29858, 1866.2716)(377.29974, 623.3394)(378.29855, 197.95917) C42 H80 Cl2 N14 O18 P S5 \N \N 58839 \N \N 34787 59265 \N 64085 \N 72478 62465 59815 52240 46633 \N \N \N \N \N \N \N \N \N \N \N \N \N 2057 \N \N \N \N \N \N \N 488 \N \N \N \N \N 6.19301 \N \N \N (665.68207, 6289.226)(666.1902, 822.71545)(666.68976, 1074.826)(667.1938, 535.17)(1330.3566, 519.5572)(1352.3962, 2180.4622)(1353.3711, 1827.36)(1354.3827, 963.99) C21 H42 N10 43196 17025 44081 70567 68420 71624 69446 72188 53158 66303 64297 63171 64394 62751 23815 42375 42613 50729 71033 101949 24020 22479 24528 32367 32115 33591 37980 52220 38192 49732 55560 49006 31293 31651 31554 22708 21368 24844 103237 47901 46341 46363 2.21101 \N \N \N (435.36636, 770.5413)(436.36307, 145.37105)(437.36508, 78.3925)(452.39322, 1858.1118)(453.4009, 493.69727)(457.34857, 4411.6157)(458.35165, 1272.2996)(459.3445, 196.51833) C39 H66 N8 P S 70468 58666 68709 18638 19798 \N 68520 68603 64888 59955 63828 61455 62299 53597 59960 42379 46640 41594 13582 \N 46866 45118 45964 47792 46816 43678 32008 22767 28746 39256 41747 42356 44652 44829 39557 41579 40416 45902 \N 51450 47038 44645 6.06698 \N \N \N (710.4918, 4757.585)(711.49554, 2125.0999)(712.51215, 703.019) L-Palmitoylcarnitine \N \N \N 57309 56224 58045 \N \N \N \N \N \N \N \N \N \N 935 2097 3969 5350 \N 349 \N 1733 \N \N 2068 2155 1117 1392 \N 3025 2779 \N 2491 1071 2184 \N 7025 \N \N \N 1.56901 HMDB00222 C02990 \N (400.34195, 1370.4788)(401.34006, 549.48846) beta-Boswellic acid acetate Esi+ 3.3089967 68029 34136 64903 51272 57799 58931 58666 61212 54673 53009 87481 51022 69150 51032 36847 6404 \N \N \N \N 28720 \N \N \N \N \N \N \N \N \N \N \N \N \N 11449 \N 13795 \N \N \N \N \N 3.30900 HMDB35160 \N \N (1035.7074, 163.64368)(499.87018, 1201.4126)(500.37378, 632.87335)(501.36685, 114.506676)(481.36697, 2625.251)(482.37125, 1044.7883)(483.37778, 1074.4742)(484.37997, 221.74669)(485.3831, 403.32) PE(18:2(9Z,12Z)/20:2(11Z,14Z)) Esi+ 5.888977 43398 16937 42386 \N \N \N 22090 \N 26560 84647 74772 \N 134861 \N 70999 183113 190860 167471 465391 555066 163955 177963 159484 211747 205407 190525 325911 401138 325428 185896 200741 192370 213282 174991 154655 194566 172194 203907 623936 175681 204921 129220 5.88898 HMDB09099 C00350 \N (1574.0916, 98.035)(1575.0928, 75.72)(768.55273, 10360.127)(769.5554, 5360.138)(770.55664, 1649.0825)(771.54254, 541.0414)(790.53723, 4002.943)(791.5382, 2012.6361)(792.5475, 667.0062)(793.5234, 75.52) PI(16:1(9Z)/18:0) 8178 \N \N 144927 188500 172725 8550 7128 5328 33475 \N 28538 40038 34038 18887 \N \N \N 13042 13336 \N \N \N \N \N \N \N \N 8441 \N \N \N \N \N \N \N \N \N 10358 \N \N \N 5.31800 HMDB09799 C00626 \N (838.5231, 395.76727)(839.5186, 243.7409)(840.52, 150.582)(841.5142, 32.166668)(876.554, 195.24889)(854.5603, 365.1492)(855.55945, 290.03204)(856.56116, 581.4275)(859.5299, 1880.0304)(860.5329, 1012.11316)(861.5321, 585.75433) C39 H63 N7 P S 74882 60811 73520 20193 20848 21212 72540 72765 68409 63270 65013 64436 66273 56207 62628 42379 46565 41698 13582 \N 46726 45395 46568 48139 47196 43805 32368 22880 28782 39256 42268 43312 44652 44829 40208 41990 40248 46091 \N 51450 47336 44645 6.06398 \N \N \N (693.4638, 343.3395)(710.4918, 4685.4673)(711.49554, 2091.9885)(712.5119, 701.61145) Esi+ 5.6639404 \N \N \N 74087 74623 78131 \N \N \N \N \N \N 5206 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.66394 \N \N \N (1524.1165, 1997.2749)(1525.1196, 2130.335)(1526.123, 1630.4675)(1527.1318, 1341.0549)(1548.1074, 669.25)(1549.1061, 600.29333)(1550.1377, 1901.0299)(1551.1378, 1823.25)(1552.139, 1343.54) PC(18:1(9Z)/18:3(9Z,12Z,15Z)) Esi+ 4.90099 23328 4284 21145 198344 187522 176753 17216 17783 22303 36328 37251 38215 43013 42672 13323 \N \N \N 19984 \N \N \N \N 52419 \N \N 114580 \N \N \N \N 3770 46036 \N \N \N \N \N \N \N \N \N 4.90099 HMDB08107 C00157 \N (782.56775, 4993.9497)(783.5693, 2494.75)(784.5718, 822.96)(804.55084, 1766.2014)(805.5526, 922.6686)(806.5649, 4344.9404) C20 H45 N4 Esi+ 3.5759966 57445 \N 65779 \N 9987 8797 \N \N 47991 102113 60079 107197 56859 72582 \N \N \N \N 15528 14207 \N \N \N \N \N \N \N \N \N 86476 119436 97376 \N \N \N \N \N \N \N \N \N \N 3.57600 \N \N \N (342.37094, 3980.8704)(343.3669, 891.966)(344.3664, 98.25637) C13 H31 N4 \N \N \N 78473 66109 77207 93533 87820 38936 34707 24840 29182 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.07499 \N \N \N (244.26144, 8539.241)(245.26326, 1528.8711) C58 H87 N5 O3 P3 S Esi+ 6.1519675 80722 70358 76646 53272 54503 52777 72773 15566 73581 74441 74621 72001 17375 17218 78971 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.15197 \N \N \N (1027.5812, 3230.5742)(1028.5846, 2223.7888)(1029.5896, 876.1533)(1030.594, 274.03732) Octylamine 42657 21831 44238 115255 113786 116841 \N \N \N \N \N \N 25722 26253 25955 80013 86754 95650 156588 235175 65592 68487 73056 92457 102068 106118 74140 113948 78734 88554 103778 94109 82335 86478 99949 73505 71373 70800 508243 85241 84527 84711 0.44600 \N C01740 \N (130.15857, 20360.764)(131.16154, 1861.1576)(168.10103, 127.072495) C31 H68 N19 O2 P3 59550 33855 60241 15309 15989 \N 78677 77308 78472 73215 76370 72232 71916 65014 53796 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.25697 \N \N \N (832.50836, 6294.8433)(833.514, 2882.103) (3alpha,5alpha,7alpha)-14-Methylergosta-9(11),24(28)-dien-3,7-diol \N \N \N 59924 58829 60227 \N \N \N \N \N \N \N \N \N 9258 10402 11791 42378 57299 \N 7147 6767 5900 7520 8242 24979 34511 22891 4491 5063 4197 12508 10960 14295 9728 9739 10370 72944 8036 9765 10820 4.38901 HMDB41112 \N \N (429.37155, 2766.8083)(430.37686, 829.4642)(431.37674, 217.13655) C10 H19 N2 P Esi+ 2.473992 \N \N \N \N 69365 \N 66185 \N 62891 \N \N \N 40237 \N \N 31601 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 28643 \N \N \N 2.47399 \N \N \N (397.26147, 2314.865)(398.2591, 1222.925)(399.2644, 1143.835)(421.75555, 755.35)(422.2551, 350.58)(199.13658, 1764.5333)(200.13892, 173.99333) C60 H32 Cl N14 O24 P3 \N \N \N 52084 60943 66180 \N \N \N \N \N \N \N \N \N 184378 204108 214728 230119 284528 169654 178256 180835 189352 181597 155461 272604 239239 266416 156313 171879 137826 177462 180787 175773 155404 140100 181848 277917 171004 178120 161040 5.43000 \N \N \N (731.03735, 3410.5288)(731.5344, 3718.1597)(732.0369, 657.2649)(1461.0688, 4510.7983) 1,2,4-Nonadecanetriol 55289 12305 53397 89916 87762 85944 56223 58884 59024 56644 60582 \N 62995 \N 39919 19124 21480 19855 34859 41659 13373 16247 14757 18001 19197 17818 35272 24852 31053 18231 19426 17264 22522 26044 19782 16824 15319 21158 72808 24306 19461 19500 2.81000 HMDB32112 \N \N (317.3017, 1407.28)(318.30112, 326.52173)(319.29605, 70.785)(299.2928, 1386.8889)(300.29294, 477.61832)(301.29355, 217.53758)(339.2862, 901.96387)(340.29025, 220.6387) C36 H53 N17 O30 P4 S5 \N \N \N 65889 59063 54792 \N \N \N \N \N \N \N \N \N \N \N \N 379334 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.18300 \N \N \N (744.5425, 3990.3677)(745.0492, 1118.72)(745.5397, 1140.35)(1488.0923, 8693.141)(1489.0969, 5208.76) PE(15:0/20:5(5Z,8Z,11Z,14Z,17Z)) \N \N \N 59622 59742 60743 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.69096 HMDB08906 C00350 \N (724.4895, 7085.2534)(725.493, 3504.907)(726.48676, 1704.4967) C5 H8 N3 74663 25265 58723 60953 69747 69619 59812 72991 61910 64584 64342 60926 71021 58023 28219 31312 32853 37233 53930 68024 25087 28007 26430 27461 28965 28646 37910 46315 36673 28805 29996 27864 36117 36061 33294 25787 27461 30276 82233 30569 26557 32706 1.02900 \N \N \N (238.17424, 1071.4097)(243.13057, 233.52141)(111.077484, 6027.46)(112.077675, 434.8719)(113.08183, 112.32957)(93.06947, 682.2564) N-Desmethylperazine \N \N \N \N \N \N 35527 \N \N 65496 73123 62474 70638 68514 45035 \N \N \N 163904 234010 \N \N \N \N 16149 \N 65588 84003 62858 60950 65802 61494 41386 38537 \N \N \N 30727 188579 36820 \N 30044 0.92100 \N \N \N (326.16483, 5149.334)(327.17694, 1978.0432)(328.16296, 2442.0842)(329.17398, 940.8367)(330.16913, 163.795)(343.19128, 2322.5215)(344.20422, 618.9727)(345.1882, 1336.9991)(348.1508, 1767.786) PC(18:4(6Z,9Z,12Z,15Z)/20:1(11Z)) 37008 13653 36191 72687 181838 182338 53185 49619 37874 69396 24568 44656 32940 50415 18035 93340 50779 70834 172214 193496 59032 43240 78804 86027 74243 74648 135771 137034 88235 99231 86927 104232 47539 93667 95614 93855 72835 103895 206503 95774 84322 81822 5.53599 HMDB08242 C00157 \N (808.58344, 4233.9834)(809.5863, 2127.0496)(810.5808, 908.5635)(791.52625, 205.61714)(830.5655, 1468.623)(831.5671, 793.1479)(832.5646, 382.8661) C20 H45 N4 97818 30036 98838 28774 27588 28224 56268 56180 57395 79753 79999 79425 74729 75056 37726 9546 9459 11658 57296 68776 16081 17103 16463 9780 9578 8807 33304 36917 32661 24057 25370 21033 18296 19604 16217 7163 8348 7311 47413 16793 14722 16617 6.35597 \N \N \N (342.37204, 4808.437)(343.37457, 1184.0046)(344.3755, 195.13568) C20 H45 N4 Esi+ 6.3559723 97818 30036 98838 28774 27588 28224 56268 56180 57395 79753 79999 79425 74729 75056 37726 9807 11835 12596 57296 68776 16081 17103 16463 9715 9578 8807 33715 36917 33005 24057 25370 19509 18296 20230 16217 7437 8348 7311 47413 16793 14722 16617 6.35597 \N \N \N (342.372, 4789.868)(343.37457, 1178.1478) bacteriohopane-,32,33,34-triol-35-cyclitolguanine \N \N \N \N 230579 \N 3362 6150 2473 \N \N \N \N \N \N 7225 \N \N \N \N 7031 \N \N 11917 9011 \N 13114 \N 10475 7950 \N \N 6409 \N \N \N 12973 7822 22760 12857 7928 \N 5.99899 \N \N LMPR04000019 (752.5575, 2924.993)(753.55835, 1537.395)(772.5428, 605.41254)(773.5445, 312.86) C9 H25 Cl N7 O \N 20443 55620 55945 54639 64743 67627 62151 79521 77427 78655 75077 67659 \N 30160 6737 9280 55814 38643 76378 7009 \N 27547 42042 14316 32240 42029 13365 14894 \N 41653 24634 5634 24034 8800 9317 8708 23217 \N 7794 \N \N 1.16457 \N \N \N (565.754, 315.42734)(566.3372, 125.84071)(567.3314, 347.96783)(587.35425, 385.15424)(588.35815, 127.414215)(589.35333, 394.11526)(283.18585, 1811.2885)(284.19202, 421.58072)(285.18628, 1223.8981)(286.1891, 172.23334) C40 H77 N14 O2 P4 50866 22445 49092 \N \N \N 28503 29214 28787 93896 100279 87641 94461 79260 65721 \N \N \N 13972 15327 \N \N \N \N \N \N \N \N \N \N 2451 \N \N \N \N \N \N \N 7888 \N \N \N 5.73197 \N \N \N (912.53564, 236.0225)(913.5306, 116.185005)(892.52704, 1781.8386)(893.53265, 922.66626) C34 H67 N18 O2 P2 29338 10166 26594 125942 129769 124178 18943 18792 18091 70908 75368 69773 82297 67844 46404 402661 407293 373762 264142 82118 428862 430246 422169 421634 434696 392689 406641 338705 380386 362881 384940 406755 375494 386993 351595 373287 371326 352949 36433 415162 416600 384676 5.52799 \N \N \N (822.52356, 5647.587)(823.5272, 2658.8008) C56 H96 Cl N5 O 73054 34165 70687 70177 72122 67923 66054 67258 63184 56855 56315 56362 65465 59276 37575 26078 27325 27289 33927 35283 23922 23249 23277 24842 26589 26470 28025 33554 29960 18450 19523 18373 25364 25974 24918 20125 19444 20999 45016 27640 24689 25273 3.19301 \N \N \N (890.72253, 771.1674)(891.74384, 566.5407)(892.75824, 303.5953)(907.76184, 2648.734)(908.7646, 1807.9893)(909.77185, 1453.9364)(910.7754, 380.3025)(911.7661, 87.295) C25 H50 N O2 33342 17750 36472 81730 87919 106810 13351 17547 16170 105637 99090 102148 71650 78661 48895 50795 54851 56366 16462 15824 12128 12011 9648 22783 25615 25974 24622 35952 27190 24687 29182 16880 10200 10998 12782 26834 24219 22901 80586 15072 14372 17340 3.72901 \N \N \N (397.39362, 2866.2114)(398.39072, 1083.865)(399.3868, 353.25717)(414.42648, 419.14426) C4 H4 O7 P2 88417 22110 90872 7427 \N 9353 84314 82274 80091 72343 78013 73885 77649 67690 24318 54752 56672 66784 270686 328053 33077 31971 33701 26711 31111 31088 99523 145974 110393 78411 82395 31987 51008 53213 60687 45275 45616 46482 212135 43967 45273 46507 0.34600 \N \N \N (226.95096, 23221.447)(227.95564, 876.4725)(228.96022, 403.42337) C46 H98 N6 O2 S 43221 18227 42135 102761 102320 102822 99890 96419 90004 41754 44090 40802 37805 33955 24103 6146 6008 7644 \N \N 2914 2604 3084 6891 7564 8739 1111 1884 363 \N \N 685 3154 2728 3375 3846 3639 3120 3807 3029 3457 3253 8.29390 \N \N \N (799.7534, 2351.6882)(800.7576, 1289.0068)(801.7579, 523.0718)(802.76886, 295.249) C49 H55 N2 O2 \N \N 51663 \N \N \N \N \N \N 64822 69706 67381 62893 54959 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.01100 \N \N \N (352.71854, 5723.28)(353.22498, 4120.03)(353.7214, 733.57666)(704.4421, 157.40666) MG(P-18:0e/0:0/0:0) Esi+ 1.2190009 \N 65659 71613 \N 53425 \N \N 77516 67772 61472 65073 60531 49308 49703 \N \N 38901 37693 \N \N 35642 32905 \N 43697 \N 37774 67371 \N \N 37930 \N 40826 41661 42277 30939 35715 31965 \N \N 37604 38345 \N 1.21900 HMDB11153 \N \N (343.69873, 747.0346)(344.64758, 243.89374)(345.31808, 214.36572)(360.34277, 320.12347)(361.3448, 68.94143)(365.30032, 2970.7634)(366.30026, 713.1231) C32 H38 N2 65087 49795 66546 65778 62288 70369 63300 65863 64476 59493 64939 61002 61095 64292 49360 \N \N \N 26023 30913 \N \N \N \N \N \N \N \N 12304 \N \N \N \N \N \N \N \N \N 24618 \N \N \N 3.30752 \N \N \N (226.16054, 1387.6859)(226.65839, 685.5131)(227.16052, 113.10333)(451.3232, 2314.2197)(452.3158, 1350.68) C34 H73 N19 O2 P 11914 4122 \N 187931 141862 151207 13706 \N 14642 20288 15416 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.87294 \N \N \N (811.60266, 3734.0776)(812.59326, 1619.8767) Esi+ 6.186947 \N 44851 73883 54136 54869 \N 74348 \N \N 72619 \N \N \N \N \N \N \N \N 18264 20042 \N 4637 \N \N 3745 4416 \N 11161 \N 12803 13088 14079 \N \N \N \N 6117 \N \N \N \N 5131 6.18695 \N \N \N (726.6914, 1971.485)(727.19006, 328.7754)(727.6954, 1058.4891)(728.1838, 232.05714)(728.6917, 216.45166)(729.18494, 133.798)(743.7104, 1254.0364)(744.22156, 264.772) C39 H35 N10 O2 P 59997 11349 34874 \N 62863 69315 77924 73500 92265 66479 64203 66251 73094 \N \N 7734 \N \N \N \N \N 6594 \N 14547 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 9984 \N \N 5.03197 \N \N \N (1413.5261, 1550.2651)(1414.5115, 1271.4636)(707.27576, 3127.8723)(708.2769, 1681.6238)(729.25867, 980.8187) 2,4,12-Octadecatrienoic acid isobutylamide Esi+ 2.7080133 \N \N 2779 \N \N \N \N \N \N 124606 127736 127850 21764 24008 12684 60578 62773 67716 \N \N \N \N \N 11794 11090 13836 13928 21187 8997 5144 15836 4671 2203 \N \N 15472 13367 21453 314289 3203 3732 3969 2.70801 HMDB32033 \N \N (334.31085, 1932.3895)(335.30817, 540.72266)(372.2703, 239.73999)(356.2925, 1311.2604)(357.29523, 349.87463) C23 H51 N O P3 \N 35834 68651 78524 72937 \N 63400 63788 63790 59706 63164 \N 65464 59299 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3.28797 \N \N \N (226.16164, 1423.3875)(226.65822, 762.1719)(451.3256, 2296.741) C11 H23 N4 O Esi+ 0.9539815 \N 44663 \N \N \N \N \N \N \N 70112 71154 67112 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 0.95398 \N \N \N (228.195, 4971.577)(250.17767, 5182.1924)(251.17218, 1084.5)(252.17345, 466.03748) PE(20:0/P-16:0) \N \N \N 61789 56359 71831 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.70696 HMDB09246 C00350 \N (732.5857, 2600.7932)(733.5881, 1205.3267)(754.56915, 2395.87)(755.5732, 1093.7367)(756.5629, 3622.2468) C43 H73 N4 O4 P2 24688 \N 28856 \N 134691 100336 \N \N \N 53054 76456 70978 49696 58899 36238 \N \N \N \N 21609 \N \N \N \N \N \N 2627 \N \N \N \N \N \N \N \N 4779 \N \N 12149 \N \N \N 5.72700 \N \N \N (386.76236, 1703.1771)(387.26462, 842.00604)(387.7649, 191.02666)(772.5339, 1393.7233)(773.5339, 806.77246)(774.5456, 642.3875)(789.55334, 412.12997) C36 H77 N6 O 63568 29150 63878 61041 60298 61691 87962 86798 86991 70437 77320 70064 58352 44407 30839 6592 6464 7107 11710 5864 6651 6787 6891 4962 6009 5749 9475 14456 10146 13775 16453 14573 8814 8099 10720 6446 5433 \N 14835 4249 5701 5537 6.60997 \N \N \N (610.62164, 3583.7852)(611.62463, 1550.1682)(612.6262, 416.74878)(613.61926, 143.503) C18 H15 N14 O13 P3 \N \N \N \N \N \N \N \N \N \N \N \N \N \N 63848 \N \N \N 262316 \N \N 179539 \N \N 193836 \N 264593 253022 254180 \N \N \N \N \N 176160 \N \N \N \N \N \N \N 5.33205 \N \N \N (1474.0764, 2186.4543)(1475.0778, 1031.7372)(729.0224, 9477.488)(730.02496, 2180.5974)(731.01636, 319.31125) C13 H32 N6 O 87356 10914 42207 \N \N \N \N 68777 56951 78959 73991 78430 75149 85282 44327 11025 \N \N 19775 \N 64276 16490 67524 \N \N \N 130419 \N \N \N \N \N \N \N \N 121877 121993 \N 39846 \N 6331 9737 2.10600 \N \N \N (289.26395, 877.24054)(271.25797, 195.18001)(306.2935, 615.2445)(311.2542, 2692.0212)(312.24966, 808.50726) PC(16:0/14:1(9Z)) 25193 4873 25906 178567 188334 205589 11151 5009 5861 27749 47492 48008 73231 75059 36784 322040 316574 359716 970043 1277180 268763 258476 261482 274558 275645 271134 572505 782961 590679 228918 245631 239219 251766 254293 254159 224997 220001 234939 1048447 236283 232415 241042 4.68500 HMDB07966 C00157 \N (704.52203, 6571.6416)(705.52454, 2821.1128)(706.5284, 831.9894)(707.5201, 236.1611)(726.5054, 2885.892)(727.5096, 1295.1426)(728.5216, 2935.619) PA(17:2(9Z,12Z)/18:4(6Z,9Z,12Z,15Z)) 17075 11703 18297 243047 239603 245709 17439 16582 17634 17870 16318 17372 30538 31140 18738 \N \N \N \N 11654 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.68896 \N \N LMGP10010291 (1379.8334, 1034.8066)(1380.8374, 948.08)(1381.8392, 575.6734)(1382.8412, 274.91666)(679.43054, 6512.7354)(680.4429, 6853.186)(681.43317, 3139.6426)(682.43976, 1087.8633)(717.39, 644.8568)(718.39386, 295.4656)(719.39435, 172.53714)(701.4131, 1086.9694)(702.41693, 505.1906)(703.41595, 191.6275) C44 H66 N4 O8 P2 S 115150 26391 116438 53181 51606 52362 61516 60325 61902 76257 80720 69098 58361 51859 25116 30925 33488 39793 113468 174971 14369 13392 11316 18983 19679 17796 49275 87943 56147 47819 51973 43114 32063 31700 38397 23263 24688 25977 248957 24769 27094 26939 1.35200 \N \N \N (437.21088, 11879.164)(437.71216, 5748.85)(438.21466, 2147.8918)(438.71655, 481.3891) C50 H75 N2 P2 38199 6275 38395 206010 \N \N \N 12632 27802 65485 67499 67821 84415 98208 55967 574860 598551 615766 \N \N 419336 409650 481876 531775 558697 435393 881264 522127 477602 401310 \N 495339 521949 557902 425744 583533 \N 431504 \N 511353 514768 518347 5.43899 \N \N \N (1570.0426, 346.7359)(1571.0444, 403.10544)(1572.0536, 299.37814)(766.5377, 2661.7717)(767.5419, 1809.7092)(768.5518, 1343.4344)(783.5701, 12062.97)(788.60614, 1442.2665)(789.6075, 738.4217)(790.58575, 547.9774)(791.519, 185.16) C27 H59 N4 88889 19714 78016 47125 44936 47754 63775 64569 60481 75132 76585 76846 88528 88717 40179 6019 5449 4953 26569 21152 7624 7017 7322 7985 5370 4543 21519 25189 20358 10843 11569 8198 13849 12289 12234 2775 \N 4214 41748 10984 8033 7067 8.07190 \N \N \N (440.4809, 1621.4342)(441.4836, 509.1685) C36 H60 N P 54099 62801 49922 \N \N \N 81647 81679 82778 59335 59341 59219 58845 60145 64607 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.29800 \N \N \N (538.45483, 384.22)(576.41077, 7668.303)(577.4094, 2958.8264)(578.4062, 762.0667) Megestrol \N \N \N \N 57728 62430 67090 75259 72660 56998 60416 \N \N \N \N 32477 32297 36724 67295 91151 \N \N \N 22817 23339 22933 39093 52055 40229 24272 27840 21230 27907 \N 27600 16990 24606 22454 139077 \N \N 23538 1.52600 HMDB14495 C07120 \N (329.21124, 7345.3525)(330.21664, 2156.0784)(331.21902, 865.1794)(367.16592, 279.8625)(351.19937, 4919.647)(352.20773, 1133.8718)(353.2123, 2161.0906)(354.2215, 544.936) Cyclotricuspidoside C 19026 \N 19165 132431 134755 131229 \N \N \N 58635 63117 59114 40018 34610 20658 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7.34595 HMDB33636 \N \N (861.48364, 1932.8817)(862.4877, 900.50543)(863.493, 281.82) C21 H47 N5 S \N \N \N 34876 29204 38497 \N \N \N \N \N \N 111400 103249 72086 7932 \N 8947 26485 27102 \N \N \N 10718 11320 11902 10792 9906 10934 33416 122059 10695 11847 12496 11758 15806 14524 15803 21312 8445 \N \N 1.60801 \N \N \N (402.36172, 5290.979)(403.36368, 1493.1388)(404.36307, 365.7219) (3R,7R)-1,3,7-Octanetriol 107017 58499 116567 57561 49114 60173 74598 77071 83045 15200 7493 14409 95453 99884 58324 55511 58839 75052 208968 330901 46431 44229 47948 48594 58516 58856 114779 163845 127196 91265 101374 74696 63508 74900 83975 74866 73769 70347 325607 76442 79907 80457 0.73100 HMDB33625 \N \N (163.13213, 7763.6377)(164.13202, 699.78314)(165.12732, 192.96399)(180.15762, 1850.446)(181.15591, 180.94487)(185.11409, 10081.391)(186.11745, 1036.4716)(187.11992, 225.89601) 5-Oxo-6-trans-leukotriene B4 75909 50637 \N \N 72230 \N \N 77010 \N 65525 58615 \N 68501 62752 53688 37236 41242 38514 46250 50906 34901 37152 38212 38416 39355 35986 38582 40963 40866 30263 33553 33639 35954 36006 34442 31471 31839 \N 44846 34848 41225 39653 3.29678 HMDB12824 \N \N (669.43317, 341.95294)(707.39453, 181.506)(168.12099, 288.52)(335.22336, 4862.5234)(336.22754, 1116.777)(337.215, 782.3396)(317.22028, 83.19693) PC(18:1(9Z)/18:3(9Z,12Z,15Z)) Esi+ 5.082982 23007 9113 26242 214506 197121 215906 19331 19091 14444 51532 41728 39491 46993 41295 15565 \N \N 71729 \N \N \N \N 56541 57369 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.08298 HMDB08107 C00157 \N (782.5686, 5256.41)(783.57056, 2637.2705)(784.5722, 816.2706)(804.55066, 1749.1877)(805.5525, 919.31323) C54 H84 N2 P2 S2 \N \N 2790 122577 144403 134823 \N \N \N \N \N \N 21064 18421 11397 \N \N 72815 121062 178633 74078 72609 79865 34440 88178 55969 99955 102393 97007 62421 69627 38843 73692 77442 68557 64722 75189 72370 103640 62999 61489 59522 6.06798 \N \N \N (887.5519, 1136.7498)(888.5524, 695.33765)(889.5438, 347.4778)(909.5437, 1373.7948)(910.55347, 813.1565)(911.55725, 397.5459)(912.54755, 101.81876) C59 H27 N17 O28 P2 27728 5116 27823 124442 126345 121258 70897 70955 73464 66458 67259 66970 55837 53544 19229 12896 12233 12441 \N \N 9851 11753 11454 13252 13239 \N 9926 10373 \N 6871 \N \N 9151 8231 \N 9146 9844 10624 \N 12124 \N 9145 6.32798 \N \N \N (1484.0764, 2261.75)(1485.0709, 1972.9386)(1486.0663, 908.8448)(1506.0582, 1133.9907)(1507.0498, 1717.1044) Esi+ 6.1966324 \N \N \N 57797 106319 66306 \N \N 30210 \N \N \N \N \N \N 9797 \N \N \N \N 9453 9577 \N \N \N \N \N \N \N \N 13228 \N 8537 11169 10121 \N \N \N \N 9914 \N \N 6.19663 \N \N \N (739.53375, 1342.5775)(740.0258, 247.59999)(740.539, 1211.57)(741.0252, 88.399994)(1479.922, 303.12833)(1480.9064, 299.7975)(1481.9568, 256.01892)(1482.8118, 197.6225)(1484.0566, 158.6) C35 H64 O2 S2 38525 12344 36669 107473 104216 96006 98593 110961 100229 57256 64106 59572 38647 38530 17321 35166 33799 33371 17214 \N 15522 15935 14307 33300 33684 30156 11563 14183 11469 8016 7385 9197 20125 17880 18214 26545 29969 30325 43397 19258 16551 14636 2.46737 \N \N \N (291.2264, 1581.7463)(291.72714, 291.74472)(292.23312, 411.0663)(581.44226, 2772.4614)(582.44403, 1661.8164)(583.4471, 1254.6619)(619.4185, 431.88126)(620.4443, 479.46)(621.4154, 579.67)(603.4255, 835.36066)(604.4254, 686.81)(605.4096, 259.2) PC(18:2(9Z,12Z)/18:3(9Z,12Z,15Z)) 10602 \N 11099 223943 230271 222667 9420 9290 10614 26604 21440 23922 45927 44448 27963 143021 180493 196891 65958 88542 135403 135669 136866 154968 142356 112405 242809 335812 37433 142158 163043 157219 166305 166335 7818 97785 6906 147799 65439 176260 161682 144769 5.00601 HMDB08141 C00157 \N (780.5526, 4093.7922)(781.5565, 2024.3148)(782.5615, 1188.1005)(802.5345, 1357.6327)(803.5359, 709.588)(804.54553, 587.3885)(805.5456, 294.48596) 2-hydroxy-tricosanoic acid 78716 29516 73824 82941 83591 82018 70483 67206 \N \N 59137 58675 69763 67802 32853 \N 58204 57015 99995 118857 \N 51136 48129 \N \N \N 70215 87937 \N \N 39254 41059 53529 51545 \N \N 38291 47403 134824 58508 56490 \N 3.19301 \N \N LMFA01050212 (371.3498, 9001.908)(372.352, 2684.164)(373.3511, 1718.4326)(374.36453, 812.79004)(409.2957, 864.0134) Coenzyme Q10 \N \N 1259 215829 218420 212828 \N \N \N 1999 1614 2110 3337 3741 2395 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 8.25691 HMDB01072 C11378 \N (863.6893, 1300.1466)(864.6939, 804.31006)(865.7, 315.16333)(880.7241, 3765.95)(881.7223, 3148.5876)(882.72534, 1404.0967)(883.73895, 352.87)(885.6748, 4074.0598)(886.6769, 2889.021)(887.68274, 1126.3534)(888.6873, 1087.7567) C6 H12 N O 102871 36696 96561 \N \N \N 50484 53981 52565 89648 92123 87751 54429 53319 26514 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 0.37200 \N \N \N (251.17531, 9969.053)(252.17805, 1796.4385)(115.03513, 319.99142) C28 H61 N4 Esi+ 8.145896 87772 27728 82997 48012 50915 49258 64945 63649 58372 80177 78486 77784 93284 96146 39632 7389 7529 6948 28744 21745 8805 9186 9696 7903 6488 7256 22152 23511 21060 12936 13804 12652 14384 12969 18766 4798 4192 5989 32485 11472 11065 9112 8.14590 \N \N \N (454.49707, 4228.3896)(455.50006, 1418.5198)(456.4903, 146.83716) beta-Boswellic acid acetate 78471 40994 79456 63950 66486 68002 75113 80646 67207 56720 70797 67110 61719 72814 50348 11744 11299 8869 \N \N \N \N \N \N \N \N \N \N 16273 \N \N \N \N \N \N \N 5996 \N \N 21002 15652 \N 3.31000 HMDB35160 \N \N (1035.7064, 194.12808)(499.3774, 4593.9575)(500.38007, 1662.1102)(501.37805, 638.7405)(481.36667, 2543.7034)(482.3702, 1018.7557)(483.37625, 1054.6224)(484.37845, 211.09706)(485.38278, 398.77814) PC(18:4(6Z,9Z,12Z,15Z)/20:2(11Z,14Z)) Esi+ 5.0260043 \N \N \N 153548 153536 129305 \N 12652 \N 17182 \N \N 21072 18659 28291 44498 46364 56439 193501 244934 34182 42353 32634 45281 38192 38555 96427 137838 100586 30850 27493 28979 44638 40687 45972 33923 33821 33455 235924 28036 34657 33398 5.02600 HMDB08243 C00157 \N (806.568, 3628.8533)(807.5708, 1913.4388)(808.56866, 759.976)(828.54913, 1459.5157)(829.54913, 798.7022)(830.552, 359.48486) 2,4,12-Octadecatrienoic acid isobutylamide \N \N 5889 \N \N \N \N \N \N 130652 134281 131969 31743 16294 17319 61726 64507 69105 \N \N \N \N \N 11294 11442 13145 21033 26631 14087 4443 6918 4893 \N 1748 \N 15455 15468 23315 329719 \N 1960 3594 2.70801 HMDB32033 \N \N (334.3104, 1914.0945)(335.30704, 547.48456)(356.29233, 1312.5007)(357.2967, 350.46878)(358.29474, 89.31812) C28 H61 N4 Esi+ 8.145896 :3 87772 27771 86640 48012 50915 49258 64945 63649 59137 80177 78486 77779 93284 96472 39632 7389 7529 7356 28680 21745 8805 9186 9696 7903 6488 7256 22050 23511 21060 12936 13804 12652 14384 12530 18766 4798 4192 5989 32810 11531 10887 9112 8.14590 \N \N \N (454.49707, 4226.0483)(455.50006, 1417.1127)(456.4903, 146.83716) C39 H72 O4 24233 1932 21516 181220 183264 176865 \N \N \N 45550 44826 44584 31863 32435 15447 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 8.53387 \N \N \N (605.54974, 1364.1158)(606.5549, 594.1617)(607.5587, 144.85901) C33 H34 N7 O4 P4 26051 8267 26568 158528 158526 155793 26095 28067 28435 57136 62305 63260 80313 80573 45148 360429 370668 380823 574590 583949 324855 322447 323498 399188 399968 384256 523236 564656 515452 363781 387492 389141 445024 447548 436806 337657 332586 369428 591591 396498 389341 375552 5.36499 \N \N \N (1432.0385, 313.59592)(717.16925, 14028.722)(718.1735, 5461.532)(719.17523, 977.0288)(719.5307, 106.236664)(738.5068, 3933.4893)(739.5101, 1770.9844)(740.5217, 7240.6865) 5-Methyl-5-pentacosanol \N 7794 \N 78769 74058 \N 75774 75928 \N \N 90050 \N \N \N \N 32835 \N 42719 \N 343269 \N \N \N \N \N \N \N 94657 \N \N \N \N 31086 29611 \N 19157 19371 22658 \N \N \N \N 3.18500 HMDB32642 \N \N (803.78326, 11800.112)(804.27454, 1253.0106)(804.78735, 6637.1426) C17 Sphinganine Esi+ 0.37199327 \N \N \N \N \N \N 70922 64804 74761 61175 77029 58383 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 0.37199 \N \N LMSP01040003 (288.2899, 14821.062)(289.29297, 2867.335)(310.27, 1091.0968) C10 H22 O4 104398 54362 112091 66356 61781 69082 67324 71953 74886 35393 43675 35448 80329 88183 52755 \N 30479 \N 78754 119292 22043 30595 \N 15313 \N 20478 44745 64617 53640 56782 52099 38773 22903 30188 32052 29335 30590 36590 199418 60950 61364 63554 0.66200 \N \N \N (207.15535, 1820.7323)(208.15341, 301.48102)(209.14865, 242.37929)(224.18265, 936.9949)(225.18454, 59.03133)(229.14107, 4145.421)(230.1472, 537.0539)(231.141, 168.97353) 4-Hexyl-2,5-dimethyloxazole 81436 \N 77746 75010 \N 78394 \N 54495 \N 60552 63028 62033 \N 59036 \N 25558 26176 33018 59863 86102 \N 14619 \N 24963 22147 \N \N 44608 35124 45339 49427 41008 23463 23148 23896 \N 31302 \N 84125 21611 \N 18864 0.96100 HMDB37890 \N \N (182.15355, 3678.7202)(183.15173, 472.50085)(184.15335, 152.96999)(199.17708, 6426.653)(200.18375, 1038.135)(204.13632, 959.1952) C32 H38 N2 Esi+ 3.2922654 74453 51862 77733 \N \N \N 68345 78479 69551 67242 72885 67842 67637 \N 51850 46751 40729 39562 31231 \N 40569 36753 \N 38405 41737 39680 42886 43630 45728 35115 33498 37711 41324 42965 37890 32517 36874 38948 \N 40469 42748 38751 3.29227 \N \N \N (226.15857, 1477.0968)(226.65839, 600.0166)(227.16107, 107.24454)(451.31232, 2599.763)(452.3087, 1364.4462)(453.29996, 1541.6686) C45 H85 N4 O3 52074 2209 48103 51499 69304 38887 67432 77208 51722 51213 65571 60209 194780 181188 11505 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3.20899 \N \N \N (730.66956, 5920.528)(731.6722, 3064.2356)(732.67413, 886.84564)(733.67444, 165.29616) MG(P-18:0e/0:0/0:0) 19464 \N \N 91707 89480 92305 80557 89352 84115 32619 34914 \N \N \N \N 64578 65554 63884 \N 34221 25006 22709 23900 59973 61189 54471 \N 22821 20069 \N \N 12916 31584 29679 31754 45488 46419 52530 40060 \N 30183 30138 2.46501 HMDB11153 \N \N (343.3201, 5756.9995)(344.32297, 1564.928)(345.3262, 2804.0435)(346.33313, 607.92004)(381.27448, 184.99142) 6-oxo-Nonan-1-ol \N \N 73258 \N \N \N \N \N 63381 \N \N \N \N \N \N \N \N \N 51258 66520 \N \N \N 6923 \N \N 23010 29341 18333 \N \N \N \N \N \N \N \N \N \N \N \N \N 1.19000 \N \N LMFA05000138 (355.1984, 130.17)(159.13748, 3578.0962)(160.13695, 345.43002)(161.12845, 44.435)(141.1251, 1202.2224)(181.11325, 254.882) Octylamine Esi+ 0.38300163 41159 24328 28559 121391 102283 114814 33588 \N \N \N \N \N 92488 87799 42507 45354 48898 53169 47387 45259 44308 45613 43290 68810 65362 62868 42883 51509 45153 50999 50331 52934 54987 58283 51649 44997 47350 49338 495129 61353 54926 51808 0.38300 \N C01740 \N (130.15869, 16763.705)(131.16173, 1562.5247)(168.11903, 465.89108) PC(18:4(6Z,9Z,12Z,15Z)/20:2(11Z,14Z)) 42934 22386 44517 \N \N \N 64348 65576 54807 93134 79977 101523 111764 86675 59319 1212899 1262554 1368446 2799163 3453480 1013845 1033822 992394 1167833 1166663 1131111 2101411 2659577 2103050 1530742 1652990 1619888 1574159 1580753 1638684 1892993 1840098 1956237 4385322 1355118 1356242 1341205 5.26800 HMDB08243 C00157 \N (806.5698, 61562.438)(807.5727, 30628.186)(808.57715, 8675.801)(809.57666, 2684.8467)(810.5653, 531.9582)(844.52325, 517.3388)(845.52356, 354.1407)(828.5516, 30708.928)(829.5547, 15424.312)(830.55664, 4348.9272)(831.55475, 1054.8767) C58 H32 N26 O12 P3 S4 4917 \N \N 185808 180724 207097 \N \N \N 10528 23156 20962 25818 20099 10152 \N \N \N 36403 52827 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 96171 \N \N \N 5.71401 \N \N \N (753.54675, 2112.5876)(754.0441, 1557.8134)(754.5493, 1293.777)(755.04755, 415.81226)(1506.767, 1155.2078)(1507.764, 1249.6033)(1508.7631, 1260.9323)(1509.1066, 1347.6775)(1510.1101, 1151.735)(1511.1188, 1024.6166) PE(18:1(9Z)/18:3(9Z,12Z,15Z)) \N 7370 17621 194089 197474 182158 15315 12804 16623 58082 48480 47879 66227 62828 38374 251594 311520 290051 644788 716725 280877 311437 282596 314828 324166 291637 422826 588981 512956 323739 377429 315470 305087 323319 332394 290390 279763 362051 529641 305206 332385 469966 5.27600 HMDB09062 C00350 \N (1480.0425, 321.60727)(1481.0422, 303.11063)(1482.0432, 188.67622)(740.5227, 20416.248)(741.5259, 9617.363)(742.53046, 3081.5798)(743.5275, 871.2807)(757.5511, 1983.7072)(762.50684, 7155.0396)(763.51074, 3353.4214)(764.5208, 1138.2334)(765.5198, 392.63434) SM(d18:0/13:0) \N \N \N \N \N \N 64093 65673 56450 74015 81177 73602 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.00999 \N \N LMSP03010033 (663.5399, 3450.5432)(664.5423, 1502.3234)(665.5415, 366.15) C38 H78 Cl N13 O2 S 54998 33907 \N 127197 129396 130775 49222 49233 \N 61876 63540 38244 54652 50681 57276 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.18497 \N \N \N (408.77512, 205.16249)(409.2738, 309.75)(409.7731, 58.96)(816.7334, 1198.38)(817.58075, 734.60333)(818.5871, 1825.9066)(819.5837, 1752.9729)(798.54584, 1352.1477)(838.5726, 929.81384)(839.5666, 460.22186)(840.5666, 434.8836) 3 beta,7 alpha-Dihydroxy-5-cholestenoate 5953 119129 67501 67053 69691 35544 72708 67928 \N 80361 62693 70049 75459 35120 143168 \N \N \N 74533 98631 \N \N \N \N \N \N 82793 110705 \N 51046 54538 41664 \N \N \N \N \N \N 138122 \N 73697 68556 3.99999 HMDB12454 C17335 \N (433.3307, 1344.5585)(434.3337, 375.84583)(455.31418, 1362.2362)(456.32056, 468.103)(457.31458, 172.38826) 1-(14-methyl-pentadecanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol Esi+ 7.332975 39650 \N 42731 166129 158585 165161 21665 17902 20114 73804 71316 54880 52307 59923 30815 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7.33298 \N \N LMGL02070004 (603.5361, 1349.6708)(604.5433, 647.71643)(605.53925, 195.16501) C19 H42 N3 O3 57759 \N 60801 89188 85053 88498 36760 61211 63114 86379 87456 84131 69880 71969 34142 3266 \N \N \N \N \N \N \N \N \N \N \N 12943 3595 16635 \N \N \N 3600 \N \N \N \N 11147 7422 7420 \N 2.66701 \N \N \N (361.3242, 591.10315)(362.3327, 24.49)(378.35477, 815.5507)(379.3536, 261.13998)(380.34766, 94.876656)(383.31183, 2913.3784)(384.31604, 683.8096) C41 H63 N15 36621 12404 33375 154428 152066 146127 15501 22235 21272 62618 68014 68613 106761 96467 55900 112307 90627 69277 145477 164430 69827 52768 106026 89783 90249 56895 139504 145038 125658 78350 116467 102468 106509 126524 110927 100386 109861 101936 147876 34326 81215 58076 5.59299 \N \N \N (1571.0569, 271.27817)(767.1849, 4447.1777)(768.1877, 2843.6763)(768.5553, 1309.4221)(788.5279, 1117.7916)(789.5283, 601.021) PE(18:0/18:2(9Z,12Z)) Esi+ 5.975983 64429 26322 65281 \N \N \N 41022 43175 43022 120382 124280 122586 73552 79724 42636 49732 40406 28263 57827 78405 53451 35357 48411 60264 72869 69702 46220 62440 20245 54890 38742 58980 88890 67872 55141 43881 38294 43397 47792 31266 58290 66877 5.97598 HMDB08994 C00350 \N (744.55206, 3171.236)(745.55457, 1526.5846)(766.53845, 2168.5208)(767.54083, 1185.1492) C19 H50 N16 O5 P3 \N \N \N \N \N \N \N \N \N \N \N 100856 \N 40964 \N 72100 75866 79933 6782 8277 \N \N \N \N \N \N 20880 31781 \N 21955 \N 10407 \N \N \N \N 19666 \N \N \N 7803 \N 3.73403 \N \N \N (338.67606, 7721.1606)(339.1693, 1425.9763) C15 H27 N5 O 36595 10767 21345 191818 170601 168161 24364 23358 74623 66426 17645 55192 13912 140816 48998 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 0.37700 \N \N \N (294.22906, 13425.788)(295.23013, 2579.6929)(296.2325, 411.71597) C15 H27 N5 O Esi+ 0.37699753 36595 10767 21345 191818 170601 168161 24364 23358 74623 66426 17645 55192 13912 140816 48998 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 0.37700 \N \N \N (294.22906, 13425.788)(295.23013, 2579.6929)(296.2325, 411.71597) C13 H39 N10 O2 P \N \N \N 83668 84619 \N \N 64706 \N 64376 \N \N 57855 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 40333 \N \N 6881 1.99298 \N \N \N (399.30637, 4732.339)(400.30783, 860.9857)(401.3048, 187.02667)(402.2801, 31.52) C45 H67 N11 P \N \N \N 68291 63634 81871 \N \N \N \N \N \N \N \N \N 5012 5055 5612 \N \N 3502 4903 4480 \N 6413 3867 6224 4989 7550 4748 1913 5363 \N 3669 8783 \N 7488 6102 \N 4296 4455 \N 4.96701 \N \N \N (793.54095, 1051.0208)(794.53455, 599.9652)(775.546, 269.24197)(815.50006, 216.2115) C16 H34 N3 O 52394 22311 55035 128770 113181 124264 86509 86041 92457 56365 55458 49023 56663 57694 34591 14675 14034 15710 31619 41690 15368 14430 13807 37449 35118 35824 20744 28229 21362 137783 146575 32986 17166 18212 20132 19844 19533 19561 36057 20562 17561 18008 2.93601 \N \N \N (285.28214, 1553.6138)(286.28903, 499.53076)(267.2672, 6749.341)(268.27036, 1424.6241)(269.2745, 341.45584) C35 H45 N29 O24 P4 S4 \N \N \N 43732 93106 77575 \N \N \N \N \N \N \N \N \N 59580 58800 87327 \N \N \N 47254 17759 \N \N \N \N 107914 93882 28750 52295 \N 44835 \N 43246 \N 52974 68882 47687 \N \N 46412 5.44200 \N \N \N (1508.0751, 675.29224)(1509.0731, 463.6517)(1510.1012, 778.64996)(1511.0928, 371.99)(1490.0995, 2949.204)(1491.0999, 1543.0994)(1492.0804, 1047.6859)(1530.073, 646.6944)(1531.0754, 467.11218)(1532.1161, 1575.62) C53 H85 N6 P2 S 79436 59329 76058 61812 61833 63814 75456 75612 73832 74873 76493 74648 78100 74575 69930 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.17897 \N \N \N (902.22955, 357.46634)(901.58484, 351.515)(902.5917, 740.12)(917.63824, 3609.3667)(918.64136, 2345.1624)(919.6342, 1089.7361) C30 H66 N16 O3 P \N \N \N 74903 61672 78641 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4.99897 \N \N \N (730.5301, 9756.79)(731.53534, 2774.49)(752.53485, 1096.42)(753.53156, 727.98) Isopalmitic acid 61628 38150 59925 108787 106351 109945 58653 63393 60416 70461 68711 70768 76440 74401 50642 44352 46353 46427 82828 97593 32645 36700 32096 38535 36326 33548 55243 57446 48792 44023 46968 37183 44870 43159 41977 35734 34874 41282 101184 39453 34967 36286 2.81401 HMDB31068 \N \N (257.24664, 4000.9631)(258.24896, 787.68994)(259.2453, 166.78844)(239.23558, 1829.1956)(240.23691, 346.76242)(274.27252, 1258.1731)(275.27045, 226.92476)(279.22662, 2496.4458)(280.22855, 447.5521)(281.22943, 107.63353) C20 H50 N5 P2 S 105064 38018 106710 56664 52585 57773 109493 108231 115152 81564 75566 73768 39189 38741 20919 63822 67275 75763 191799 249139 27403 27882 25834 49016 46055 44992 65642 91393 66507 166738 184505 180150 43815 46247 43806 70075 67626 78491 292222 61823 55467 54995 1.11300 \N \N \N (455.3339, 22530.2)(456.33707, 6043.0537)(457.32965, 1307.0135)(458.33255, 104.35376) C36 H80 N14 O30 P4 S \N \N \N \N 38982 \N \N 77324 \N 101201 \N \N \N 72604 \N \N \N \N \N 2623 \N 469 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.17699 \N \N \N (1345.3909, 11750.382)(1346.4028, 3967.7551)(1347.3972, 1818.6061) Esi+ 3.8170002 94144 36062 92639 24288 23303 21125 51186 52229 51166 123061 127902 122941 111787 107353 53109 \N \N \N \N \N \N \N \N \N \N \N 11687 \N 11967 \N \N \N 6078 5508 \N \N \N \N 52995 \N \N 7419 3.81700 \N \N \N (424.4865, 2446.238)(425.48837, 790.9009)(426.488, 137.23563) Esi+ 3.8059916 94144 36062 92639 24288 23303 21125 51186 52229 51166 123061 127902 122941 111787 109442 53109 \N \N \N \N \N \N \N \N \N \N \N 11687 \N \N \N \N \N \N \N \N \N \N \N 52995 \N \N \N 3.80599 \N \N \N (424.48663, 2858.6816)(425.4888, 935.1823)(426.488, 135.81686) C44 H77 N10 O2 63913 40691 60388 42096 41327 32049 \N \N \N 117781 112492 115419 96294 79517 78888 45203 47866 47651 55825 74308 14870 15404 15047 31183 30307 30043 69512 91578 69770 43893 50694 33078 29978 30207 31037 42315 39703 43872 185051 45979 43713 41793 3.73801 \N \N \N (778.631, 3774.458)(779.6342, 2033.97)(780.6328, 658.24005) 1-(14-methyl-pentadecanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol \N \N 14116 190660 190204 190516 \N 16110 10781 44496 43588 41734 59847 47888 31041 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.40600 \N \N LMGL02070004 (603.5329, 2126.2925)(604.535, 1003.3449)(605.53516, 255.81245) C47 H88 N O3 P S 63913 40691 60388 42097 41327 31858 \N \N \N 117781 112492 115419 96430 79517 79462 45033 47866 47651 55825 74308 14870 15404 15047 31183 30307 30043 69584 91578 69770 43893 50694 33078 29978 30207 31037 42315 39703 43872 185170 45979 43713 41793 3.73801 \N \N \N (778.631, 3778.0073)(779.63434, 2035.7882)(780.6328, 659.3849)(781.6271, 153.0588) C35 H2 O10 P4 \N \N \N 73525 \N \N \N \N \N \N \N \N \N \N \N 208566 215193 240766 503037 520914 160324 \N 159515 177193 183216 174206 330123 431716 320315 145389 161619 164227 183129 191904 193135 144891 148172 169996 545793 183784 176024 176186 5.34000 \N \N \N (706.8663, 12779.421)(707.8707, 7432.569)(708.8723, 2056.762)(728.8461, 2163.3945) Palmitic amide \N \N 43863 130219 127695 131874 46102 \N 45809 64909 62916 62645 51644 50466 \N 29485 28170 32634 62023 87030 16207 15288 14351 16813 17465 17245 34063 43255 35041 27291 29018 25422 22458 23711 24221 16833 17914 18741 113142 20690 18191 18059 2.21101 HMDB12273 \N \N (533.49335, 109.62858)(256.2626, 5421.062)(257.25867, 907.61505)(258.25833, 147.60567)(278.24408, 926.19806)(279.23776, 183.96625) PC(18:4(6Z,9Z,12Z,15Z)/20:2(11Z,14Z)) Esi+ 5.0240045 \N \N \N 153548 153536 128036 \N \N \N 17795 \N \N 21072 19444 28120 44498 46522 55407 193697 245067 34125 40991 33634 45735 38192 38555 95561 137838 98161 28655 27519 28979 44638 40687 46469 34197 33821 29757 235999 31467 33366 33398 5.02400 HMDB08243 C00157 \N (806.5682, 3736.4575)(807.5708, 1968.4917)(808.5691, 783.4765)(828.54956, 1498.6014)(829.5488, 822.0023)(830.5523, 370.39737) Cer(d18:0/18:0) \N \N \N 203515 211043 198977 35836 38549 35709 22386 23532 20847 15166 14139 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.51299 HMDB11761 \N \N (568.5647, 3201.2776)(569.5663, 1207.0175)(570.56836, 338.083)(590.5485, 1204.9718)(591.5478, 462.06448)(592.55066, 165.845) Cer(d18:1/24:1(15Z)) \N 3979 5295 250411 255682 256860 5931 9483 10210 6101 \N 7451 \N 10709 \N 12501 7700 13020 19456 9446 15118 15079 10530 9620 9077 8207 9799 11597 9907 9771 11164 10417 10633 11461 11947 11169 10750 10927 42120 11104 10934 10493 7.25594 HMDB04953 C00195 \N (648.6254, 872.6097)(649.6288, 430.49945)(650.62854, 288.71002)(651.63947, 249.885)(630.60974, 407.6931)(631.6097, 265.43182)(632.6199, 373.94003)(686.58966, 263.544)(670.6103, 1684.1)(671.611, 851.4726)(672.6128, 208.25475)(673.6107, 222.676) Cassaidine 53639 20537 55258 149792 149864 127981 \N \N \N 61568 71365 66648 52767 57923 29972 28244 30748 30511 7500 10599 2977 \N \N 12829 12026 12250 2084 4422 \N 23621 22288 \N 9180 7119 7177 9469 12924 13434 44930 7647 7764 8408 2.52501 \N C08669 \N (408.308, 4347.0547)(409.30707, 1247.1964)(410.30612, 418.27863) C37 H70 N16 O P4 29081 9557 29883 168997 224981 214816 9134 10786 7661 90674 96346 90365 61443 51814 30360 \N \N \N \N \N \N \N \N \N 21331 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7.35095 \N \N \N (879.4785, 245.11401)(880.485, 141.12)(861.4834, 1508.1555)(862.48804, 685.67944) C13 H35 N7 O4 80649 30462 82219 57895 53224 55599 86508 83520 90423 95918 96285 94183 87408 85387 46308 38307 40129 48088 89586 125249 29154 28497 30280 29833 34069 37611 53480 74848 56039 33519 \N 30385 43103 41833 51401 29862 26868 26319 149016 37487 42201 42290 1.13800 \N \N \N (354.28333, 13756.395)(355.28192, 2660.2095)(356.2767, 461.81058)(336.25632, 424.62216) PE(14:0/20:0) Esi+ 5.4399896 51876 17449 44795 \N \N \N 25539 20586 26609 119842 115002 122131 150755 148825 58384 123294 132751 164894 \N \N 90586 118568 99477 122111 136542 88378 \N \N \N 103090 108193 112677 133808 101347 108643 91019 97629 97119 \N 108038 99651 124405 5.43999 HMDB08833 C00350 \N (1440.0898, 4956.7915)(720.553, 5558.0493)(721.55475, 2508.3274)(722.5523, 751.19415)(723.54736, 194.92099)(742.53534, 4915.824)(743.5427, 6657.2695)(744.54034, 3277.7295)(745.53143, 671.95776) Ethyl hexadecanoate 63915 41233 67646 89769 92517 92054 73519 79899 72931 77316 79235 75939 85687 82151 53549 30728 29941 29850 53109 60472 24366 24863 22911 29527 27412 23662 37153 38525 34850 33470 37776 29772 28634 30009 27075 24917 23130 28633 67722 28944 25181 24798 3.58401 HMDB29811 \N \N (285.27835, 2467.7239)(286.28473, 543.291)(267.2657, 1371.6462)(268.26843, 285.5349)(302.30386, 1429.2543)(303.30362, 275.85974)(307.25882, 1997.9222)(308.26086, 441.42953)(309.255, 153.38527) Armillaripin Esi+ 1.0590019 44311 \N 41865 \N \N \N 91556 88765 92452 105688 108454 107390 51900 58422 36030 \N \N \N 77648 \N 13768 \N \N \N \N \N 33423 10199 \N 17769 \N 21556 \N 23008 22306 \N \N 12491 \N \N \N \N 1.05900 HMDB30404 \N \N (415.2221, 2186.099)(416.22424, 1353.8002)(417.21832, 342.5625)(435.06488, 1839.1301)(434.2506, 262.11)(435.2588, 1068.05)(437.19644, 3732.3809)(438.20102, 996.10626) TG(18:0/18:4(6Z,9Z,12Z,15Z)/16:1(9Z)) \N \N \N 132336 136247 130856 18137 18695 17880 \N \N \N \N \N \N 5826 6594 7096 \N \N \N \N \N \N 799 \N \N \N 605 2517 3222 950 2594 \N 1498 1051 \N \N 4554 \N \N \N 9.11889 HMDB45321 \N \N (853.7256, 1856.6973)(854.7295, 1082.3683)(855.7356, 644.49)(856.74854, 304.416) C35 H66 N8 \N \N \N 174792 160727 181891 11789 10093 13439 \N \N \N 41632 50055 37061 22696 24888 29824 2001542 2661523 24633 22718 25684 13788 13733 14000 106141 151935 109552 36662 42510 72267 29828 28802 34474 35140 32385 32290 180687 28751 29956 29917 0.61000 \N \N \N (300.27838, 22935.992)(300.7794, 9426.616)(301.27997, 2027.4325)(301.78152, 567.6166)(302.2823, 663.76)(599.54767, 4155.796)(600.5505, 1678.9591)(601.5538, 907.61664)(602.55695, 528.83997) C35 H66 N8 Esi+ 0.6100027 \N \N \N 175801 162606 182617 11789 10093 13112 \N \N \N 41802 47474 36377 22367 24025 29824 2006560 2640180 24328 22521 25499 13788 13733 14225 106449 151812 109552 36552 42510 72267 29828 28802 34474 35140 32281 30884 181305 28751 29827 29720 0.61000 \N \N \N (300.27838, 22946.066)(300.7794, 9432.138)(301.27994, 2029.5063)(599.54767, 4160.0483)(600.5505, 1680.9868)(601.5538, 907.61664) Dodecanal dimethyl acetal 73848 23329 73878 \N 146918 147239 \N 54077 52634 79822 72535 72581 77453 74466 36971 33120 34119 38928 91900 125295 23074 25066 25791 28041 32141 29941 60712 83297 61573 64749 69104 63597 38783 40574 43647 34775 31324 32164 145118 30898 28882 29999 1.88201 HMDB32246 \N \N (231.23083, 2024.1539)(232.2312, 312.11346)(248.25687, 1885.1133)(249.25676, 351.0097)(254.2471, 6221.755)(255.2439, 349.73)(256.2588, 114.23) C13 H3 N O11 P4 S2 117481 29720 116774 44078 45905 42422 37202 37666 39135 132798 136622 133255 94971 95158 37425 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.67096 \N \N \N (537.8166, 9789.767)(538.8197, 2018.2213)(539.82196, 402.12778) PI(16:0/20:4(8Z,11Z,14Z,17Z)) \N \N \N \N 83837 68262 \N \N \N \N \N \N \N \N \N 26037 28110 8757 61060 94878 8247 13598 20749 11142 14597 6739 39458 13348 44635 6981 14468 30245 8177 27615 7519 63721 7336 14680 39515 14466 24777 7154 5.03501 HMDB09790 C00626 \N (859.8161, 767.9207)(860.5275, 490.41995)(861.5236, 420.81503)(841.5001, 572.2861)(881.5151, 1034.7386)(882.5166, 582.26355)(883.5297, 921.55817)(884.54047, 528.0987) Cer(d18:1/26:0) 65990 18794 66316 \N \N \N 157393 166388 159917 62783 62962 64410 5738 6313 \N \N \N \N \N \N 2061 3302 2820 2189 1523 1306 5822 3954 5228 3916 3964 3684 1442 1558 967 \N \N \N \N 3077 2558 \N 8.95384 HMDB04955 C00195 \N (678.6764, 3003.6467)(679.67926, 1449.6482)(680.68243, 868.8725)(681.6852, 233.17442) C52 H98 Cl3 N6 O24 S \N 41013 \N \N \N \N \N \N 88209 \N \N \N 100438 \N \N \N \N \N \N \N \N \N 982 \N \N \N \N \N \N 1615 \N \N \N \N \N \N \N \N \N \N \N \N 6.18985 \N \N \N (664.77704, 7172.538)(665.2836, 1417.79)(1328.5122, 911.58496)(1329.5138, 715.92004)(1350.5311, 3112.0535) C37 H76 N4 O P 49558 25152 53657 112109 108750 117446 100372 96667 96035 74866 76026 \N 53242 \N 32370 \N \N 10387 \N \N \N \N \N \N \N 11634 6861 8539 6397 \N \N \N \N 7468 \N 9064 \N 9469 13987 \N \N 8545 6.32997 \N \N \N (625.3053, 2708.132)(626.3111, 1304.4061)(627.07684, 604.8961)(627.6122, 118.744286)(646.56604, 1623.8759)(647.5666, 705.60864)(648.5744, 152.96602) C51 H90 N3 O P2 27922 7446 28405 146025 146686 136816 137604 140073 134718 58909 62528 59659 26230 27306 10218 52118 54341 56202 19866 23091 14971 14301 14703 51883 50768 51555 10285 14598 11785 4017 3986 4367 21026 21906 22966 41578 37068 42987 31276 21243 19092 20371 2.46901 \N \N \N (412.3336, 863.1919)(412.83954, 490.24594)(413.3372, 137.50916)(823.6683, 3238.398)(824.6703, 2039.886)(825.6772, 1614.576)(826.6779, 183.73833)(845.6475, 332.58182)(846.6494, 169.91176)(847.6469, 327.52798)(848.6535, 160.31125) MG(0:0/20:3(8Z,11Z,14Z)/0:0) 87866 16521 89817 86809 97139 91592 89092 94777 94527 71379 83864 78398 \N 75252 17496 \N \N \N 73763 102338 \N \N \N \N \N 14061 34266 45066 31779 \N \N \N 20173 18612 22623 \N 12748 \N 121593 \N 16869 18141 3.22100 HMDB11547 \N \N (783.5732, 1999.6063)(784.57697, 1103.6066)(785.579, 424.3988)(381.29535, 810.12036)(382.29358, 148.4923)(363.28564, 237.13387) Esi+ 6.280972 71569 46477 79074 32444 27470 34161 64971 51565 69310 139963 136357 134579 102260 100682 79621 \N \N \N \N \N \N \N \N \N \N \N 15769 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.28097 \N \N \N (534.595, 2975.4016)(535.59784, 1236.4923)(536.6078, 1332.2275)(537.6121, 664.4171) PE(18:0/18:2(9Z,12Z)) Esi+ 5.975983 :4 62813 28306 67378 \N \N \N 43892 44542 44004 120470 125982 120391 108941 100635 70346 53844 43405 25132 33000 48773 48499 35071 45156 42666 32556 85906 36887 104249 21352 53585 52100 62707 80991 67851 56528 42759 24916 23883 71527 54694 72895 66246 5.97598 HMDB08994 C00350 \N (744.55237, 3299.609)(745.555, 1681.6783)(746.5674, 6168.6255)(766.53845, 2252.057)(767.54083, 1215.6356) DG(18:0/16:0/0:0) 104845 44711 105894 120007 127109 127950 49263 48538 50184 55957 53516 60661 90916 85014 48515 9065 10303 13361 18971 \N 13087 11966 13734 21801 24629 27525 11517 17554 13964 97640 110449 23246 13353 14614 18908 15594 14282 12275 16267 12652 14246 16089 7.17495 HMDB07156 C00165 \N (597.5448, 270.7135)(598.54535, 159.7664)(579.53345, 2066.8052)(580.542, 880.04553)(581.5439, 262.73373)(635.49786, 789.0649)(636.5029, 324.47028)(637.5004, 146.44429)(614.56946, 1944.8284)(615.5722, 1410.2117)(616.5766, 538.3565) C60 H30 N27 O10 P3 S3 \N \N \N 76991 81118 76963 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.36897 \N \N \N (1478.111, 2482.9568)(1479.1147, 2294.67)(1480.1138, 1218.3934)(1481.111, 488.28003)(1482.0991, 223.5) C57 H78 N2 O2 S2 \N \N \N 169414 147387 141541 \N \N \N \N \N 31113 14142 17166 29548 \N 24320 65409 105348 135037 58717 61920 \N 65964 70144 65221 60001 81392 77928 \N 53564 53261 59199 51924 \N 48744 49026 \N 84614 50781 51213 38466 6.07899 \N \N \N (887.557, 1220.6625)(888.5644, 806.48676)(889.5535, 406.2322)(904.59845, 275.10184)(909.5452, 1437.8623)(910.5538, 846.6312)(911.5581, 414.13144) C57 H103 N2 O5 P 90646 43626 89992 87487 88211 84124 84695 86041 82650 73533 79044 75158 85634 80213 50484 29762 29685 30961 44531 52987 25607 26303 25340 26906 27358 29445 32821 41627 34931 20159 23204 21028 28634 27668 26834 22611 19999 23010 65694 31430 29996 29206 3.30001 \N \N \N (464.3847, 1081.9121)(464.88974, 545.10834)(465.37482, 613.65393)(927.7677, 2810.8337)(928.771, 1778.1481)(929.77356, 610.04584)(930.775, 125.86179)(965.7127, 460.77203)(966.71515, 260.8236)(949.7488, 955.18854)(950.75195, 603.687)(951.7505, 193.2505) 1,2,4-Nonadecanetriol Esi+ 2.8090088 68326 \N 67375 98836 95938 92148 \N 70063 65219 \N \N \N 72301 \N \N 20641 30283 7301 \N 81586 16146 15613 17218 18293 22000 19100 40197 \N 31522 \N \N 21852 20669 \N 19171 \N 16280 22720 \N 24956 19006 22372 2.80901 HMDB32112 \N \N (317.30176, 1251.8175)(318.30142, 320.4041)(299.29263, 1180.1115)(300.2926, 352.1053)(301.2919, 140.5347)(339.28622, 964.27966)(340.28955, 217.39043)(341.2795, 332.60638)(342.27985, 87.07714) C43 H62 N O3 P S \N \N \N 106682 84210 103471 \N \N 30064 \N \N \N \N 123457 25580 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7.27696 \N \N \N (704.42554, 8007.44)(705.43115, 3830.8748)(706.43317, 1331.6918)(707.4436, 362.22748) C36 H68 N3 O2 92524 19399 94352 110681 108174 111139 81964 79186 84567 67570 70136 66701 85516 82860 29141 32363 33078 40778 106485 155182 25236 25287 26336 31144 30619 30136 48833 76393 51484 20141 21719 19743 31479 30662 33056 19186 18835 20501 214738 34097 34966 35556 3.29801 \N \N \N (575.53894, 8308.883)(576.5421, 3483.564)(577.5429, 825.1149)(578.5409, 162.69499)(557.5266, 629.2194)(597.51154, 170.06) MG(0:0/14:0/0:0) 103043 47976 104810 \N \N 86695 58773 \N \N 80625 78259 76846 93090 96800 50142 36785 37845 \N 109965 152642 \N \N 36631 57793 66548 63568 54694 61285 60057 267843 281052 57596 48456 46852 48431 \N 29700 44539 123425 41832 49684 49082 1.76901 HMDB11530 \N \N (627.4757, 379.2157)(628.4801, 192.53427)(629.4714, 156.444)(303.25034, 3472.5688)(304.25287, 875.8403)(305.2428, 791.74384)(285.24445, 466.57733)(286.24835, 56.451252)(320.28516, 5905.785)(321.2786, 840.13074)(325.23282, 5655.66)(326.2392, 1282.2604)(327.22845, 641.40845) Purine 131106 28236 174521 141228 122806 154260 38948 113710 40849 25295 36501 62034 41132 57419 32908 10621 \N 47694 2853 14478 19749 21185 \N 18940 14204 18402 9512 11421 5863 9063 13816 54962 \N \N 456 \N 11554 26249 \N 37481 23315 \N 0.43100 HMDB01366 C15587 \N (121.0509, 27467.494)(122.05636, 2280.2744)(123.05733, 611.572)(103.04209, 344.58167) C20 H39 N4 \N 12002 \N 31219 \N \N 10730 \N 9438 \N \N \N 203229 205670 91081 23784 \N 259459 21526 35447 13425 14841 11949 56050 8088 58800 77789 12108 8444 56004 52854 4217 15506 15902 16918 66359 66882 60319 480692 \N \N 27479 3.16301 \N \N \N (336.32547, 5923.2847)(337.3268, 1564.0316)(358.30954, 5062.49)(360.30338, 772.2921) C55 H77 N2 S2 \N \N \N 88792 102250 99790 \N \N \N \N \N 32397 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.71401 \N \N \N (415.7833, 2279.4075)(416.28433, 1824.3125)(416.78494, 1097.4025)(830.55444, 227.05666)(831.5383, 162.64) Ethyl methyl-p-tolylglycidate 80024 33444 87789 76042 75903 79943 79045 79947 87166 98035 89116 86794 100995 106258 52649 4021 4171 2839 \N 8937 2225 \N \N \N \N \N \N 5853 \N 9061 7240 \N \N 2966 \N 3344 \N \N 18880 \N \N \N 1.24900 HMDB37492 \N \N (441.2468, 166.70168)(221.11993, 4022.4202)(222.12236, 546.7048)(203.10475, 4625.025)(204.11008, 717.8381)(238.15218, 763.1977) C20 H27 N5 \N 59500 86911 \N \N \N 78402 \N 82953 \N 87195 97179 79020 93122 63933 47346 49922 57914 \N \N 50582 45419 47631 \N \N \N \N 62624 51784 \N \N 56096 47027 46123 52656 40727 \N 40988 \N \N 41091 37445 1.35501 \N \N \N (338.2333, 5616.236)(339.23672, 1982.3472)(320.19794, 79.96) (4E,8E,9Me-d19:2)sphingosine 96660 57267 92781 81332 90684 89898 79972 91294 78063 71288 77068 78170 91171 82147 56529 45499 46559 44997 59037 61910 43578 41550 39280 46564 44561 41195 56584 53277 50594 29581 31707 36104 45216 45126 44199 32957 33201 38044 64819 50522 43527 43385 3.19101 \N \N LMSP01080012 (661.5059, 516.5738)(312.29312, 2907.1902)(313.29102, 105.3)(350.24203, 688.3508)(334.2729, 4710.9746)(335.27203, 1166.1221) C17 H26 N6 98285 54191 99273 97896 94925 99131 86218 84321 86366 66359 70560 69965 82462 81095 55598 53451 57890 57698 65615 69648 51952 56079 50745 57077 55718 51499 65315 67076 60266 39551 41527 43892 53681 54310 52122 45525 45795 52360 89496 60612 56925 53974 3.19301 \N \N \N (667.4168, 360.17664)(315.22867, 4484.017)(316.23148, 968.2474)(317.22824, 166.74959)(334.27283, 4723.1265) C54 H101 N26 O S2 94552 39999 89471 34598 35906 33882 101460 98756 102338 99011 98685 100087 116405 114595 67329 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.77997 \N \N \N (1194.8159, 7954.144)(1195.8188, 6550.265)(1196.8231, 2910.0032)(1197.8201, 1061.48)(1198.7997, 402.97998) N-Undecanoylglycine Esi+ 0.8840017 \N \N 101555 \N \N \N \N 62477 \N \N \N \N \N \N \N 27302 \N 37833 \N \N \N \N \N \N \N \N \N \N \N \N \N 20929 \N \N 22352 \N \N \N \N \N \N \N 0.88400 HMDB13286 \N \N (244.19038, 3633.0518)(245.1867, 670.4433)(226.17119, 703.77496)(266.17255, 2840.6316) PG(18:2(9Z,12Z)/18:3(6Z,9Z,12Z)) 50213 15792 50628 \N \N 178428 31730 29673 31485 161945 155327 160461 77610 82909 43605 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.57196 HMDB10651 \N \N (769.50055, 1675.8064)(770.5099, 766.63763)(771.512, 343.59845)(791.4896, 1123.4054)(792.4967, 480.61383) C32 H52 N3 O3 S \N \N 71066 83257 79407 81648 92564 90080 91828 \N 71547 \N \N \N \N \N \N 14942 \N \N 5879 \N \N \N \N 8677 \N 26210 \N \N \N 13114 \N 12962 \N \N \N 8871 \N 7574 \N \N 1.30500 \N \N \N (559.3717, 1436.4507)(560.3751, 560.23425)(561.3551, 521.1827)(576.408, 4362.5586)(581.36127, 2949.829)(582.3655, 1171.0776)(583.361, 438.53) N-(2R-methyl-3-hydroxy-ethyl)-16,16-dimethyl-5Z,8Z,11Z,14Z-docosatetraenoyl amine 85931 36033 92466 53120 51624 55197 103568 97705 96778 91001 101176 95727 102474 114894 63785 \N \N \N \N \N \N \N 1035 \N \N \N \N \N \N \N \N \N \N 1153 \N \N \N \N \N \N \N \N 5.26198 \N \N LMFA08020043 (857.70764, 164.24364)(858.7096, 106.593)(418.36768, 5186.942)(419.3693, 1656.9093)(420.36737, 388.49734)(456.32428, 276.36847)(435.39502, 1096.3022)(440.34998, 2245.74)(441.3524, 764.1166)(442.34622, 111.644554) C29 H43 Cl3 O2 P2 S 40681 15500 43254 132210 131446 122236 131837 129190 129795 70297 69097 70380 38809 35182 \N 51469 52683 52735 \N 32943 \N \N \N 48559 50531 50207 \N \N \N \N \N \N \N \N 26501 42129 36794 43724 34976 23815 \N 23880 2.47200 \N \N \N (312.08347, 547.65424)(312.23557, 251.0025)(622.46906, 2127.4436)(623.47253, 1263.0078)(624.4851, 1550.5988)(639.48566, 4623.906) C22 H47 N Esi+ 2.217994 18663 4301 5126 171484 167524 173784 \N 120863 126083 14818 130727 22801 19474 183497 8504 \N \N 4599 \N 7307 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 9018 \N \N \N 2.21799 \N \N \N (326.37662, 6613.2734)(327.377, 1619.5665)(328.37918, 434.795)(364.33298, 750.1813) C43 H87 O3 S4 99367 56848 82405 \N \N \N 88742 90816 77305 86473 91273 88152 87491 79837 72900 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.18297 \N \N \N (780.562, 3946.446)(781.5661, 1924.2919)(782.55804, 1483.2227)(802.5515, 1106.7557) DG(18:0/18:0/0:0) 122762 47647 118377 112541 117486 119823 60185 60069 60221 59626 63372 59147 104517 94737 55833 12324 13089 15074 5269 6291 14781 14266 16678 25041 28021 31133 15652 20828 16605 104495 117544 25354 17467 17248 19755 18389 14806 15600 19350 15334 16257 19056 7.55293 HMDB07158 C00165 \N (1272.1285, 709.4027)(1273.1312, 625.6447)(1274.1205, 383.75073)(625.571, 336.15958)(626.57794, 227.39366)(607.5653, 2164.7944)(608.57214, 1022.99475)(609.5737, 290.80444)(663.52203, 686.12555)(664.5271, 179.4026)(665.52747, 101.51173)(642.60205, 2318.0488)(643.6041, 1135.5823)(644.6089, 370.46878) Sorbitan oleate Esi+ 1.719999 13652 34971 81430 22087 \N 20020 115718 121681 113938 124224 134104 127733 104486 105796 53720 \N 107376 \N 225806 296940 \N \N \N \N \N \N \N \N \N 127893 137082 \N \N \N \N \N \N \N \N \N \N \N 1.72000 HMDB29886 \N \N (429.3191, 19767.197)(430.32474, 4909.606)(431.32227, 1034.0195)(451.30847, 511.54337)(452.31494, 319.79333)(453.3047, 249.48999) Monoethylhexyl phthalic acid Esi+ 3.1850078 75414 26389 82291 102837 96870 95426 95483 91257 90671 101544 96750 93218 83572 90629 39082 40559 41025 47895 91191 127488 30702 \N 32777 \N 34935 35609 42478 73055 47208 65118 66040 58397 36595 36605 45278 36647 32744 \N 108383 \N 38537 44808 3.18501 HMDB13248 C03343 \N (279.16013, 10812.152)(280.16473, 2018.2056)(281.16037, 830.92883)(261.142, 2865.229)(262.148, 442.14938)(263.13837, 373.49966)(317.1125, 274.88406) C35 H56 N4 O3 \N \N \N \N \N \N \N 84367 \N \N \N \N \N \N \N \N 34043 \N \N \N \N 13779 \N \N \N \N \N 17471 \N \N \N \N 17786 \N \N 24907 28947 \N \N 18319 \N \N 2.46402 \N \N \N (291.226, 1470.24)(581.44275, 3066.9014)(582.4439, 1615.7188) N-Oleoylethanolamine \N \N \N \N \N 90905 83256 84347 79884 \N \N \N \N \N \N \N 60029 \N \N \N \N \N \N 54477 55313 51178 \N \N \N \N \N \N \N 28631 \N \N \N \N \N \N \N \N 2.47201 HMDB02088 \N \N (326.30066, 2964.8936)(327.3058, 827.2722)(328.31058, 277.05875)(364.25793, 180.96)(348.28735, 262.4578) C39 H3 O5 P4 \N \N 3802 2224 2039 2118 634 \N \N 271042 276741 267038 51000 45614 15515 95582 107785 150038 1754 3693 \N \N \N 9234 8125 8283 12533 24707 12753 14401 15160 \N \N 1241 1083 11225 11606 11861 \N 2511 2576 2626 3.72802 \N \N \N (675.89716, 6277.8765)(676.9023, 3372.7686)(697.88306, 1908.406)(698.8878, 1004.44305)(699.8915, 377.14456) Tolterodine 108095 51985 109525 \N \N \N 73589 76138 74845 85430 80726 86127 105004 111311 62707 50437 51966 57274 73948 89601 34809 36248 35963 48642 52042 55916 58470 70312 61692 77181 90579 84892 47473 51678 54393 73977 66242 65271 77472 50756 50293 52422 1.31100 HMDB15170 C07750 \N (326.24518, 11301.783)(327.24225, 2557.4326)(328.23456, 770.5496) C47 H78 O6 P S 100393 \N 91941 29179 35025 \N 99484 99704 100615 79558 96763 90446 105687 97358 \N 21358 27266 43795 147000 179747 19733 27833 21099 33233 20095 32305 26747 116581 70678 33677 29152 36023 28647 31170 43094 21025 30144 19220 347945 36372 34744 38208 5.00701 \N \N \N (402.094, 1244.4081)(402.26718, 2885.6445)(402.76974, 1339.1283)(802.53424, 4394.4224)(803.5333, 2208.9985)(804.5429, 901.27606)(805.5394, 317.56235) 3-Oxododecanoic acid 113731 62523 108746 94769 93712 93278 75320 73676 74779 \N \N 43291 108154 \N \N \N \N \N 86276 117199 \N \N \N \N \N \N \N 79543 54817 \N \N \N \N \N \N \N \N \N 259661 \N 79607 65977 0.97600 HMDB10727 C02367 \N (467.25977, 689.7929)(215.16144, 4164.7524)(216.16711, 552.37354)(217.16145, 304.10397)(232.18988, 5231.235)(233.18454, 580.65393)(234.18222, 115.345)(237.14708, 14640.73)(238.15273, 2232.92)(239.15471, 1718.2628) Glucosylceramide \N \N \N 110273 113928 115610 \N \N \N \N \N \N \N 3940 \N \N \N \N \N \N 2881 2827 2840 \N 3911 3577 4399 4083 3865 \N 4623 4075 5720 6185 \N 5016 \N 6034 16287 5172 5200 5445 7.14793 HMDB00140 C01190 \N (812.68634, 479.73764)(813.6921, 80.61)(814.69226, 46.3725)(834.67487, 1289.0997)(835.6744, 989.7049)(836.67303, 382.15955)(837.66895, 185.766) Octadecanamide Esi+ 3.877009 95702 37103 90670 43747 \N \N 87669 83937 89355 161392 111178 98769 85608 87978 45440 17596 31916 36972 158501 172038 28061 31648 26091 25664 23332 23693 66729 86637 61623 46242 51592 50375 37008 38437 39554 14375 23070 12023 94274 23621 24618 35726 3.87701 HMDB34146 C13846 \N (284.2942, 6770.949)(285.29404, 1592.0588)(286.29926, 360.10696)(306.26828, 86.55222) C29 H63 N4 118843 34426 117786 66822 67137 66555 79576 81131 83037 92621 93534 93122 122975 125595 49615 7979 8194 7784 27618 16824 9766 9639 11139 9924 6211 8239 25948 29591 25201 9423 12443 10764 17574 14990 14978 6410 5210 7183 82228 15471 13023 12063 8.51759 \N \N \N (468.51047, 4954.639)(469.51276, 1724.8406)(470.50818, 314.3016) PI(16:0/14:0) 82355 51445 82601 74659 70841 74006 86980 83227 93047 107037 101085 106377 95330 102557 82445 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.18097 \N \N LMGP06010945 (783.5017, 6373.6113)(784.51263, 3912.2256)(785.525, 1523.475)(805.4643, 1505.6633) LysoPC(18:1(9Z)) Esi+ 1.6920091 \N \N \N 87599 85861 85921 \N \N \N \N \N \N \N \N \N \N 13785 18892 94159 136099 10171 11153 10405 7964 9450 8415 19497 25642 17386 10147 10220 9670 14113 10211 15944 \N 8275 9855 56753 7276 \N \N 1.69201 HMDB02815 C04230 \N (522.35364, 2289.2173)(523.34894, 733.99)(524.35175, 194.35042)(544.3383, 683.4857)(545.34595, 587.02893) C27 H49 N3 S 63302 24237 65312 186603 182231 187637 68863 65896 69121 41390 \N 39047 88253 86557 49031 \N 26323 29788 16190 29538 14209 15860 16031 28251 28115 24324 14887 24827 17073 21694 25673 \N 26424 23866 27497 19818 17569 \N 131668 25659 26201 22013 1.02300 \N \N \N (448.37167, 6140.2944)(449.3692, 2223.0024)(450.36682, 504.275)(486.32883, 459.0157)(487.33008, 233.31416)(470.35593, 4687.341)(471.3521, 1532.1637)(472.35138, 307.8791) C27 H52 N3 O2 S2 Esi+ 1.3231689 95458 84161 87297 88209 84900 90974 99351 98770 95146 76976 82405 85505 85408 81907 84718 10865 \N 20182 17149 18664 \N \N 7000 10340 10357 10299 24343 27207 25435 13577 23511 14276 12979 12354 14587 9744 7485 10816 24097 \N \N \N 1.32317 \N \N \N (515.33673, 630.952)(497.2885, 146.42761)(532.3817, 2742.558)(537.3386, 2941.1003)(538.34186, 1005.6415)(539.3374, 556.0949) PE(O-18:1(1Z)/20:4(5Z,8Z,11Z,14Z)) Esi+ 5.95197 15059 5979 13664 345835 414484 330214 13633 15280 12980 18677 17412 25398 51110 30270 14430 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.95197 HMDB05779 C00350 \N (752.55865, 5982.266)(753.5604, 2917.0776)(754.56714, 1440.7084)(774.67883, 3169.169)(775.54987, 1647.3256)(776.5601, 2692.7659)(777.5625, 1289.6571)(778.5671, 854.7308)(779.5681, 671.19885) C38 H79 N 106549 41609 111918 \N 46107 44367 \N 84272 86963 \N \N 150752 129557 101442 70789 \N \N \N 70161 76467 \N \N \N \N \N \N \N \N 71586 \N \N \N \N \N \N 80640 \N \N 77618 \N \N 75696 6.99294 \N \N \N (550.62665, 2410.7715)(551.6294, 1054.1106)(552.6188, 192.85999)(553.5998, 91.22) C49 H103 N3 O3 \N \N \N 93489 \N 84875 \N \N \N \N \N \N \N \N \N 23977 22336 23732 57107 68224 15860 17512 16631 19798 16837 18053 44873 45190 43386 20473 19059 22374 20841 25052 18009 17816 24468 23121 72009 19735 22863 \N 5.45500 \N \N \N (782.8065, 2197.9585)(783.81146, 1025.879)(784.81805, 359.52786)(804.79395, 293.4439)(805.7987, 190.49861) LysoPC(18:1(9Z)) \N \N \N 93683 84527 89352 \N \N \N \N \N \N \N \N \N \N \N \N 102373 144353 \N \N 11141 \N 9965 \N \N \N 19487 14753 8028 \N 15430 11579 17744 \N \N 8957 58721 \N \N \N 1.69101 HMDB02815 C04230 \N (522.35425, 3129.4841)(523.3512, 990.6625)(524.3553, 252.22769)(544.3387, 913.534)(545.34906, 751.4033)(546.34827, 110.93799) Octadecanamide Esi+ 3.8770092 95410 36988 90539 \N \N \N 87176 83990 89242 159395 111046 98780 86744 87786 45252 17618 31942 36972 158523 172106 28078 31656 26172 25664 23378 23693 66665 86665 61614 46247 51744 50274 37029 38502 39515 14375 23070 12048 94274 23621 24618 35473 3.87701 HMDB34146 C13846 \N (284.29416, 6869.771)(285.29422, 1605.1764)(286.29922, 358.3714)(306.26828, 86.55222) Esi+ 1.0330023 108670 59148 109170 98396 100533 101213 99460 101691 107906 77202 76753 78482 82083 85670 59155 82209 83828 92497 106196 117923 55738 56463 58369 75582 70971 72380 83595 96563 84865 51966 54820 51935 78119 75942 76029 56788 51820 58639 181733 68707 66482 66751 1.03300 \N \N \N (600.42236, 3094.0674)(600.92566, 2279.322)(601.41925, 5607.5376)(601.9264, 445.76642)(602.4249, 16001.045)(602.9173, 276.0868) C32 H58 N27 O3 \N \N \N 87990 90202 91677 \N \N \N \N \N \N \N \N \N \N 5468 \N \N \N 4429 \N 5520 \N 4126 \N \N \N \N \N 2748 \N 7254 \N \N \N \N 5521 \N 5418 5612 \N 5.66398 \N \N \N (869.52936, 400.37085)(870.5278, 205.68916)(886.5346, 891.7011) C27 H52 N3 O2 S2 Esi+ 1.2250079 \N \N \N \N \N \N \N \N \N \N 89119 91873 89546 \N \N \N \N 9405 \N \N \N \N 8760 7922 6753 \N \N \N 10191 21252 \N \N 7937 \N 8500 \N \N \N \N \N \N \N 1.22501 \N \N \N (515.3506, 654.4975)(516.3521, 368.44333)(497.27774, 271.18332)(532.3805, 2958.7559)(537.3396, 2029.4984)(538.3432, 725.6582)(539.3358, 289.6275) PE(O-18:1(1Z)/20:4(5Z,8Z,11Z,14Z)) 13279 4940 13243 391787 380266 387478 12800 12292 12156 17401 11777 23256 30399 28893 13928 24033 24136 25348 69062 92146 22907 19985 24917 34902 31171 38681 35428 39790 32425 27903 30589 29982 30578 27084 32974 32682 26839 28303 98372 27568 26120 31296 6.00198 HMDB05779 C00350 \N (1507.1167, 243.352)(1521.1326, 1373.7561)(752.55817, 3240.5957)(753.56, 1638.9648)(774.9776, 2451.1301)(775.5475, 1213.6086)(776.56085, 2879.5684)(777.56396, 1441.1476) C22 H29 N2 O 98889 \N 94666 \N \N \N 81846 87452 84887 92732 90229 95271 83121 93525 \N \N \N \N \N \N \N 40635 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.36600 \N \N \N (338.23453, 6417.3457)(339.23856, 2028.9371)(340.232, 399.81183)(320.1962, 129.99) C49 H65 N7 124385 60604 115036 \N \N \N 67111 66902 54300 103967 113946 101093 114745 94057 67577 152808 149234 321764 256055 467752 137597 129782 186611 137714 144842 137812 93243 248376 155134 \N 15600 \N 39183 29658 45162 19531 16765 144806 696533 255473 9105 20949 4.99900 \N \N \N (1504.0416, 272.87573)(752.5234, 8569.335)(753.52655, 6245.905)(790.4933, 2141.7202)(791.49603, 1178.7535)(792.5017, 393.1177) SM(d18:1/14:0) \N \N \N 90896 91204 89588 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5587 \N \N \N 4.10198 HMDB12097 \N \N (675.5415, 4206.005)(676.54285, 1810.7925)(677.54376, 438.085)(697.52313, 1381.5975)(698.5248, 590.58997)(699.52716, 188.01001) Cohibin D \N \N \N 199240 202654 195844 \N \N \N 24222 22102 22335 28894 33062 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.32800 HMDB35398 \N \N (577.51685, 3540.7563)(578.5197, 1570.4801)(579.5182, 391.99252) C60 H118 N24 O2 P4 102982 \N \N \N \N 79141 \N \N \N \N \N \N \N \N \N 3631 3493 3617 \N \N \N 4721 \N 5534 2535 4037 \N \N \N \N 7944 \N 4407 4353 \N 4176 \N 6847 \N \N \N \N 6.18498 \N \N \N (1331.891, 180.63216)(1332.8832, 157.21715)(1333.8843, 57.630005)(1354.552, 1889.8369)(1354.9028, 253.0082)(1355.9045, 120.08091)(1356.9266, 413.3218) C34 H71 Cl2 N3 O P 46478 15046 45656 145714 142964 132508 143796 144924 136077 73210 83819 78628 44360 41741 \N 67229 68116 67971 31506 40907 28860 28296 26462 63660 67644 65907 18603 28602 21468 11680 \N 14076 35110 33707 35134 54268 52140 56767 48298 34638 33947 32799 2.46601 \N \N \N (320.24466, 875.0287)(320.74747, 372.4124)(321.23782, 569.7783)(639.4852, 4003.8875)(640.4859, 2649.8467)(641.4943, 2892.094)(642.49634, 1376.7373)(643.49445, 783.76953)(644.4937, 312.33212)(645.48865, 169.0215) N-Acetyl-leucyl-leucine \N \N \N 128264 125775 123136 135326 132566 141325 38861 36903 38672 \N \N 13676 45157 45636 58875 16496 17162 17801 16494 17318 41892 44797 43009 14595 16145 14073 8819 9800 10275 18955 18959 19622 34896 31633 33778 19267 19783 19674 19434 2.46501 \N C11333 \N (287.19586, 7358.7305)(288.2018, 1409.317)(289.20285, 204.605) (-)N-(1R-methyl-2-hydroxy-ethyl) alpha,alpha-dimethylarachidonoyl amine 85791 28752 84553 88698 88739 93741 101795 99162 107196 100106 101562 99062 120796 120078 58995 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4.52698 \N \N LMFA08020038 (801.64514, 351.72855)(802.6374, 212.48915)(390.338, 7912.518)(391.3368, 2459.5955)(392.33563, 496.48602)(428.29703, 453.61002)(429.30084, 124.426155)(407.3595, 745.4454)(408.36258, 339.15714)(412.31845, 3621.9287)(413.3228, 1231.5614)(414.3203, 88.51833) C48 H80 O11 S \N \N \N 179819 209605 190751 \N \N 59319 24017 \N 23430 \N 45689 3633 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.48799 \N \N \N (865.54834, 2098.939)(866.551, 1104.0725)(867.55597, 530.11127)(882.56824, 325.1575) C22 H39 S \N 81228 78394 146284 152153 146720 73036 74977 82315 69829 68894 65281 \N 84147 77799 31417 32865 24036 \N 17308 \N 25842 27518 31453 \N 31085 \N 17294 \N \N \N 24128 25433 27086 \N \N 25818 \N \N 31647 26910 \N 1.03800 \N \N \N (336.28516, 6942.8345)(337.28238, 1828.7452)(338.28058, 391.69727) C27 H52 N3 O2 S2 Esi+ 1.2808194 87521 \N 86795 89610 108426 92174 99519 101449 99076 86274 88539 89187 87994 \N 85520 7821 8891 21604 15894 28797 7619 \N 8388 9238 10464 11713 23382 28019 25620 16686 19412 \N 12777 6248 16327 8433 5505 4795 29558 9374 10186 11483 1.28082 \N \N \N (515.3469, 721.8534)(516.35425, 390.59152)(497.2714, 187.589)(532.38135, 2631.4854)(537.339, 2614.4722)(538.3424, 900.8929)(539.3423, 562.29) C57 H30 N20 O30 P2 \N \N \N 136426 \N 135327 \N \N \N \N \N \N 6617 \N \N 195075 203336 202808 243166 233759 130492 157584 144893 178719 167203 161352 237079 238422 223927 135381 129701 172878 150286 154776 144801 195599 154109 168410 182123 148787 131628 167148 5.46200 \N \N \N (769.05286, 1684.7788)(769.5526, 1262.5332)(770.05756, 578.80536)(1536.0955, 2608.8809)(1537.0988, 2574.9436)(1538.1057, 2255.5554)(1539.1095, 1490.4576)(1540.1177, 1403.9559)(779.5433, 2638.5493)(780.0455, 2333.7078) C17 H37 N 52614 22381 55109 130143 126407 128700 81189 82755 81993 73850 73467 69584 162289 155055 97678 49815 53172 57641 274836 268151 42553 41112 42642 32934 33341 32417 106356 144677 108215 60473 65236 78319 72971 73517 76567 48003 48547 49472 129378 46129 46970 43510 1.60400 \N \N \N (256.2991, 13782.607)(257.30148, 2677.0273)(258.3029, 246.75897) C25 H53 O2 S2 112331 53936 114463 9702 9709 9304 126619 124102 125465 130330 130157 131721 121726 122027 80861 74598 74434 88034 126410 156976 61229 57669 62048 66552 67953 69817 89023 108736 85512 98300 107267 98851 69496 68947 79055 67831 60523 63833 133453 77796 75850 79913 3.18501 \N \N \N (899.69904, 588.7877)(900.7019, 327.1179)(450.35678, 10852.851)(451.35623, 3609.408)(452.34814, 1174.1218) C21 H45 O3 P 74352 \N \N 106334 108240 \N \N \N \N \N \N \N \N 85222 \N \N \N \N \N \N \N \N \N 10449 \N \N \N \N \N \N \N \N \N \N 3998 \N \N \N \N 8699 \N \N 1.99401 \N \N \N (377.31854, 566.414)(378.3236, 147.5875)(394.34976, 1448.2843)(395.3486, 361.31335)(399.30518, 3350.9746) C41 H83 N Esi+ 7.5089483 111656 41443 112925 43771 45359 43032 67103 66165 66961 161951 165368 172158 122765 122758 60726 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7.50895 \N \N \N (590.65814, 3399.0752)(591.6609, 1572.8694) Esi+ 6.4520097 3610 \N 3868 219959 226751 220031 105132 103340 99511 \N 25187 23022 \N \N 2165 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.45201 \N \N \N (784.8221, 4019.229)(785.82513, 2108.4736) C26 H56 N3 O S2 136776 108399 136620 \N 9990 21985 29037 \N \N \N 158745 44432 200810 \N 92819 7684 22926 6727 29298 36750 6877 8294 11697 6154 7084 11806 34135 21678 22423 10159 16468 85370 24866 19320 13439 30895 8404 7722 62583 11132 12559 69251 5.03100 \N \N \N (1003.76245, 245.88182)(1004.7659, 190.326)(1005.7739, 131.3)(491.39954, 267.05487)(492.3909, 79.35999)(529.3464, 827.56995)(530.3504, 464.5457)(508.42007, 2626.2434)(509.42252, 1150.0931)(510.41855, 459.21484) 2,4,12-Octadecatrienoic acid isobutylamide Esi+ 2.7060158 \N \N \N \N \N \N \N \N \N 137446 139010 134403 64931 60503 27517 61652 67129 74754 \N \N \N \N \N \N 13199 \N 14885 26755 15399 10381 13543 7931 3377 4022 \N \N 9415 \N 330783 6931 7397 3827 2.70602 HMDB32033 \N \N (334.31113, 1990.7765)(335.30856, 540.4013)(372.26312, 192.65857)(356.29266, 1395.0175)(357.2973, 354.6913) C21 H36 N13 \N \N \N \N 92777 \N \N \N \N \N \N \N \N 95215 \N \N \N 55644 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.35101 \N \N \N (471.31778, 419.28)(472.3209, 268.725)(473.333, 310.74)(474.3508, 29.07)(488.35678, 2104.1333)(489.35257, 782.6567)(493.65103, 4260.2397)(494.65527, 1651.8099)(495.322, 554.825) C32 H63 N6 O6 107484 64496 107966 16335 18281 18720 201466 198036 191753 93643 99177 93584 73160 65419 60918 83451 85374 79167 46237 24529 62390 63157 58942 82411 78147 72038 58297 52799 53916 42636 43182 44291 67836 68363 61331 66821 65271 73253 47965 70302 67203 64310 5.76599 \N \N \N (628.4884, 6925.0024)(629.492, 2755.9521)(630.4928, 677.2733)(631.4942, 142.83565) C18 H34 N10 O 103842 47376 97633 42305 40977 43020 91367 98069 92966 143214 149427 149750 135123 126633 66053 9391 7680 8786 23368 26690 15398 14630 15801 9932 10489 10196 20601 23389 18845 17752 18374 18058 14134 13629 14251 12707 12971 12340 19170 13412 14004 15385 0.99900 \N \N \N (407.2999, 6426.8936)(408.3014, 1758.5977)(409.2969, 304.1078) C59 H74 O P \N \N \N 91067 104626 89933 \N \N \N \N \N \N \N \N \N 29139 23383 24212 8822 9495 19422 25614 21410 30570 27020 21721 32257 21792 32640 25284 29593 32054 36882 36031 28248 21138 24704 18471 \N 20211 26313 24149 6.16998 \N \N \N (415.7824, 1094.5707)(416.2833, 862.2182)(416.78415, 319.4814)(830.5528, 148.9172)(831.5501, 114.855995)(868.51447, 3022.5332)(869.518, 1624.7035)(870.5357, 1186.2767) Esi+ 0.3450018 \N \N \N 17755 \N 21179 \N 141804 \N \N \N \N 158442 142884 \N \N 155541 \N 501882 389298 109932 103395 \N 91922 100118 99291 247026 321612 260405 191825 85684 99687 151471 151519 164922 131288 132546 135893 350596 131029 135216 132803 0.34500 \N \N \N (90.9767, 53320.566)(91.98044, 634.96344)(92.981606, 298.98145) LysoPC(18:0) \N \N \N 159691 159627 157425 \N \N \N \N \N \N 2834 2906 \N 46115 50957 55875 186458 262172 46983 45792 46100 66071 70107 70596 82569 116743 84467 59679 60070 63011 79224 83697 87513 46950 46408 44772 178918 42384 43239 44317 2.07001 HMDB10384 C04230 \N (524.37103, 6664.1)(525.3723, 2028.2109)(526.37415, 430.98935)(546.3593, 2071.517)(547.35333, 806.5391)(548.352, 152.41136) C49 H99 N2 O 2382 \N 4983 392002 402129 391935 795 1764 1180 25097 27338 27477 34797 30122 10795 620805 636970 \N 1607900 1897476 525828 542850 \N 586515 \N 581241 1189781 1441190 1182383 \N \N \N 594534 592488 624678 511513 \N 529103 1735568 \N \N \N 5.44701 \N \N \N (732.7834, 25864.0)(733.7886, 12208.483) Oleyl Anilide \N \N \N \N \N \N 39318 37594 \N \N 174713 190656 \N \N 42066 77122 3013 89438 \N \N \N \N \N \N 24738 \N \N \N 5646 \N \N \N \N \N \N \N 17399 \N 7935 \N 10887 \N 3.18504 \N \N \N (358.30948, 6959.722)(359.31256, 2168.2354)(396.3064, 128.2825)(397.30832, 65.34667)(380.2928, 825.18756)(381.29654, 640.51) Sorbitan oleate 88614 38309 82146 133410 23638 130147 115171 119351 114288 122449 127500 121424 97158 93794 47144 101999 107705 114747 225711 297865 \N 56164 58519 79052 \N 70954 90054 117317 90269 125427 131285 129184 70447 71056 70037 56461 55446 63989 261895 108317 \N 98444 1.71123 HMDB29886 \N \N (429.31857, 20944.6)(430.32275, 5164.829)(431.3084, 264.66)(452.24637, 240.64821)(453.27658, 453.13663) PC(14:0/20:3(5Z,8Z,11Z)) Esi+ 5.014996 54923 7993 55200 176828 168915 184104 34872 35720 42545 134879 136185 87457 145851 139796 60508 258644 279881 312792 958343 1233896 200934 213543 144533 269461 257601 248304 513402 689831 \N 168478 255894 250575 281502 128486 \N 188524 \N 218807 \N 223537 228132 219050 5.01500 HMDB07881 C00157 \N (756.55316, 10917.787)(757.556, 5131.945)(758.56, 1540.8728)(778.53564, 4002.6152)(779.5376, 1922.888)(780.55225, 6284.185) N-Undecanoylglycine Esi+ 0.8900306 118475 50316 121852 132549 127987 128848 73625 64362 69593 116988 112543 115379 98335 77172 60738 41287 39717 54635 \N 122816 \N \N 26286 \N 71679 16350 \N 50318 \N 56897 54325 18036 41329 52448 26966 \N \N 42539 98993 46046 23695 \N 0.89003 HMDB13286 \N \N (244.19081, 4037.8452)(245.18802, 770.9081)(246.18394, 270.2069)(226.17998, 1919.3352)(266.17224, 2847.455) C39 H79 N4 O3 \N \N \N 97478 99516 97264 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 9565 \N \N \N \N 2446 \N \N \N \N \N \N 6.98391 \N \N \N (652.6225, 3011.7397)(653.6255, 1413.0339)(654.62335, 457.32196)(634.6054, 694.0866)(635.61206, 276.57333)(674.60504, 6034.6636)(675.6076, 2801.6934)(676.6108, 812.69) C54 H85 N4 O9 92659 32918 90468 93671 92312 92601 109760 105811 109191 111655 113381 112743 129123 126904 63397 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4.07899 \N \N \N (934.6393, 9883.696)(935.6427, 6181.1987)(936.6455, 2142.6807)(937.639, 650.50134) Normammein \N 81236 \N 87522 87218 \N \N 127934 \N \N 135738 \N \N \N 72091 120827 126655 121703 180121 186499 97033 98105 90822 107686 101153 94622 150699 158377 148946 127497 127158 129800 127689 131007 115811 101955 103275 122993 176024 122299 112801 105738 1.35101 HMDB30784 \N \N (359.1841, 20764.607)(360.18604, 5815.0225)(361.19714, 1853.6866)(381.2066, 116.675) C22 H48 N5 Esi+ 3.7280078 62833 26951 60397 57148 55069 55204 34261 33243 33879 214929 215205 214312 159727 157397 104216 64093 61702 68619 17999 21271 12248 12837 13103 31731 33025 33870 37510 42536 35494 42881 45212 25949 14020 14017 14818 35189 36492 37141 90147 21398 20432 18716 3.72801 \N \N \N (383.399, 6866.8726)(384.4012, 1940.8789)(385.39865, 274.7507) C22 H48 N5 62833 27424 60397 57148 55069 55204 34261 33243 33879 214929 215205 214312 159727 157397 104216 64093 65753 69013 18262 4782 12248 \N 13281 416 33025 33870 37510 42536 36081 42881 45212 28565 \N 14251 14982 \N 36492 861 88892 21398 20432 \N 3.72800 \N \N \N (383.3988, 6891.375)(384.4007, 1937.0763)(385.3977, 231.09) N-Undecanoylglycine 114266 54746 125354 133192 130110 139632 73720 58789 71680 119537 122673 107936 97426 82192 61174 36603 42625 32747 46134 52999 8501 9627 48713 \N 42277 17096 \N \N 26451 47254 53502 19492 18604 34454 99657 33422 38317 \N 93600 \N 16719 \N 0.88906 HMDB13286 \N \N (244.19057, 4213.6953)(245.18813, 796.81775)(246.18657, 255.12526)(226.17944, 1975.0835)(227.17467, 323.6889)(282.14896, 210.86382)(266.17215, 2974.0535)(267.1704, 1484.98) C28 H61 N4 Esi+ 8.46588 141989 46669 146508 93800 94975 95061 118053 118159 21390 125037 1448 123076 152573 156452 69545 12184 11741 12739 5854 6141 2487 15454 14771 12657 11509 10764 5383 4865 5551 13705 16352 14971 4721 22448 21112 \N 7605 9139 9541 16788 \N 15108 8.46588 \N \N \N (454.49707, 7716.3384)(455.4999, 2552.3762) C33 H47 N3 O2 108125 35745 102925 35080 36500 32432 93617 94269 91892 162078 178271 169037 149049 145610 70393 \N 7113 \N 70295 97892 \N \N \N \N \N 3771 20740 27730 19681 \N 17487 \N \N 9467 10640 \N \N \N 38700 5600 \N \N 3.56200 \N \N \N (518.3754, 8397.179)(519.3753, 2964.818)(520.3831, 711.6222)(521.39325, 204.505) C34 H72 N5 O2 102848 49829 102019 36225 39173 34408 172915 176182 166195 122033 123953 122667 89193 96251 71301 18053 17293 18052 14041 8008 12081 11977 11599 15974 15871 14919 14089 14411 12901 8673 9368 9221 14222 14681 14551 15545 13073 15357 19155 14156 13193 13136 5.76099 \N \N \N (583.576, 4186.289)(584.5787, 1721.8445)(585.5795, 347.0838) C52 H93 N3 O2 180651 64865 186827 \N \N \N 41075 40172 41177 191027 162569 193621 44079 42497 16642 \N \N \N 63107 65354 2760 2058 \N \N \N \N 19626 23441 18358 32372 38380 18938 5101 5204 6127 6916 6281 6962 \N 12984 12063 14126 7.94090 \N \N \N (792.7344, 1225.7439)(793.737, 740.7255)(794.7404, 290.25375)(795.74347, 228.58498)(814.7035, 119.4925) C24 H53 N4 Esi+ 7.518932 139433 45986 144324 55680 55754 55071 100382 101026 100960 126084 125727 124519 135645 135406 62580 13669 13489 16051 78513 83245 18672 20393 19970 15816 13243 12502 46887 53912 44382 25481 28023 23768 25729 24489 25209 \N 9062 11010 104490 22658 21845 21460 7.51893 \N \N \N (398.43478, 9717.428)(399.43793, 2844.5178) C23 H51 N4 142105 45013 142947 44606 44747 42596 102422 109465 104986 136743 136114 136809 136719 135184 56416 12980 13133 14840 67013 71307 20480 21530 21354 14652 13393 12936 41524 46689 38739 24565 28938 24751 24256 24895 24277 8788 9678 10139 74390 24672 22541 21814 7.16494 \N \N \N (384.41885, 4001.0308)(385.42133, 1112.8268)(386.4215, 166.13719) > limit Esi+ 6.248987 \N \N 22886 222333 228680 215742 73084 71045 76176 67657 69105 67702 56548 53410 \N \N \N \N \N \N \N \N \N 402307 \N \N \N \N \N \N \N \N 477832 \N 513631 \N \N \N \N \N \N 434009 6.24899 \N \N \N (1473.2987, 555.5581)(1473.7992, 801.1606)(1474.3004, 891.0113)(1474.7808, 525.6567)(1475.2843, 568.778)(1475.8363, 189.2275)(1476.5256, 1040.3342)(1476.5875, 254.1525)(1477.0984, 978.36)(1490.4846, 678.1681)(1490.5773, 359.30334)(1491.0768, 1490.77)(1491.5732, 311.08667)(1492.0746, 1334.4266)(1492.5664, 345.47998)(1493.0768, 848.58)(1495.0933, 704.9345)(1495.5989, 628.9391)(1496.0977, 962.5481)(1496.5997, 391.12814)(1497.0472, 547.079)(1484.0707, 2370.0063)(1484.5765, 414.36624)(1485.0631, 2490.5884)(1485.5739, 324.05713)(1486.0758, 1193.5227) Esi+ 6.2449665 \N \N \N 108109 \N 97767 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.24497 \N \N \N (739.5288, 2194.095)(740.0299, 556.605)(740.5449, 1657.27)(741.0245, 142.73)(1479.0709, 318.38)(1480.095, 387.55)(1481.0933, 318.325)(1482.0763, 241.41) (Z)-15-Oxo-11-eicosenoic acid 107824 43495 105533 110824 109192 104079 90959 101850 97713 116222 119645 122418 126125 133477 64573 71442 70789 74540 173169 231093 65686 66072 58384 61485 51068 54991 108898 138540 106727 100894 111183 104609 81660 77143 80239 57008 56783 65232 289130 85685 83969 83645 2.40801 HMDB29797 \N \N (325.27066, 17474.883)(326.27533, 3435.9426)(327.27725, 338.3391) Peroxysimulenoline 136153 75288 133904 73467 74119 75116 112025 115516 107471 113790 123746 118963 116628 112785 70907 63984 69160 68794 96611 98473 52052 49786 53572 57231 53687 47906 82715 84695 77047 67401 69408 71269 71509 67378 64840 52450 56484 68189 87938 67313 62875 58288 1.35100 HMDB31998 \N \N (342.16895, 12388.796)(343.17175, 3447.4617)(344.17908, 493.94046) Panaquinquecol 2 99349 41049 104217 75447 \N 78859 \N \N 100534 110151 165529 164191 128927 122364 60535 61826 62741 64585 \N 83596 38087 \N \N \N 6270 \N 48264 \N 10963 99692 \N 36227 \N 43252 49325 39770 38850 43683 \N 22322 27395 17237 1.16100 HMDB38938 \N \N (575.3342, 549.364)(576.338, 131.62308)(277.18164, 3379.1458)(278.18994, 716.22955)(279.17303, 1495.2609)(259.1769, 532.53894)(294.21024, 4224.497)(295.2064, 1080.4048)(296.2009, 96.05)(299.16626, 3274.5151)(300.17532, 723.3946) Esi+ 5.7149854 7432 \N 7655 425117 14415 440152 \N \N \N 20882 \N 19834 47312 37566 22772 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.71499 \N \N \N (790.5595, 1311.0199)(791.0474, 321.87003)(791.5548, 581.79285)(1581.1216, 340.79)(1582.1217, 318.22665)(1583.117, 299.39) MG(18:2(9Z,12Z)/0:0/0:0) 95734 51335 104538 121606 125248 121194 99681 99378 103129 115945 120257 112041 110038 119698 66232 19565 18218 12655 46733 57588 13019 20105 18772 21892 20654 31576 33552 37861 30969 177000 188591 22954 26984 45103 26292 26751 21867 28129 35460 21960 7783 21714 1.98601 HMDB11568 \N \N (355.28064, 4327.2275)(356.28354, 1053.2491)(357.2822, 149.5809) C38 H74 N3 O12 P \N \N \N 99867 100158 99394 \N \N 119240 \N \N \N \N \N \N 238222 186888 195561 96580 79872 256587 235388 248087 227827 230080 213992 196108 135750 172345 174067 219766 197717 237234 238881 209052 234545 201220 258977 63582 219761 230582 236286 5.34700 \N \N \N (398.7627, 2670.0051)(399.26523, 2217.1367)(399.76553, 469.4867)(796.50775, 10071.019)(797.5111, 4463.9917)(798.51465, 1257.1979)(799.5132, 322.47675) C35 H75 N2 P S \N \N \N 106160 \N 104978 \N \N \N \N \N \N \N \N \N \N 58130 \N \N \N \N \N \N \N \N 48660 \N \N \N \N \N \N 78449 \N \N 49297 49476 53104 12703 50717 48945 47809 6.61395 \N \N \N (587.54724, 7501.1187)(588.55, 3176.2751)(589.5505, 819.85455) Cer(d14:1(4E)/26:0(2OH)) \N \N \N 104775 108578 103409 \N \N \N \N \N \N \N \N \N 46759 66606 53688 38802 46759 61565 71394 59828 53087 61988 69848 62340 50692 56265 87190 179537 59592 65144 59201 58423 67495 42628 67008 40758 65803 61612 56755 6.52097 \N \N LMSP02010073 (638.6072, 2337.2185)(639.60956, 1067.4845)(640.6059, 332.76404)(620.5904, 692.5)(621.5972, 328.38333)(676.5637, 195.79668)(660.59625, 3919.7898)(661.5926, 3040.8367)(662.5845, 1441.66) C35 H75 Cl2 N8 O3 \N \N \N 139126 142448 133327 \N \N \N \N \N \N \N 8985 \N 20024 \N 21536 \N \N 16600 \N \N \N 16489 \N 38202 29229 \N 15567 11445 \N 21501 22118 \N \N \N 10421 \N 16759 \N 20823 5.69305 \N \N \N (726.54193, 2837.8723)(727.5433, 1346.9618)(728.5407, 2184.6367)(748.7076, 1343.0654)(749.52673, 784.8236) N-Hexadecanoylpyrrolidine Esi+ 2.9820104 104901 44693 104197 75882 78558 74162 74546 68310 76137 \N 254143 248176 \N \N 82262 228441 \N 263845 150984 \N 41320 41894 44195 \N 74639 70506 118397 161287 \N \N 183326 105946 76663 80514 84076 90492 88273 95137 \N 100892 93818 93703 2.98201 HMDB32740 \N \N (310.3098, 12708.357)(311.312, 2999.4507)(312.31503, 419.3566)(332.29233, 4050.256)(333.29202, 1131.5599) Esi+ 6.2249923 70407 \N 69432 160555 174542 151639 112271 119146 92464 106945 109458 106576 96185 99376 36802 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.22499 \N \N \N (1382.9962, 2990.6487)(1384.0046, 2910.6821)(1384.9912, 2097.8792)(1385.9845, 1290.0441)(1386.9753, 519.305)(1387.9572, 206.12)(1404.9785, 3638.8774)(1405.9865, 3658.4612)(1406.9872, 1685.1572)(1407.989, 587.6993)(1408.9819, 174.87166) 1-Hexadecylamine 71071 27499 73654 182711 173324 189638 83685 78077 81412 79193 77228 75488 158587 162743 101525 95987 100464 108999 228705 163973 70890 71192 71718 74491 75921 73151 135056 177672 138307 78023 84172 96145 99798 101995 108245 78211 76391 80569 244347 85694 86144 85052 1.62100 \N \N \N (242.28351, 17826.705)(243.28636, 3248.002)(244.28654, 315.44153) C44 H64 N P3 96359 40318 95627 22238 19123 19930 79041 76705 76880 216676 229134 216833 177622 151311 99202 \N \N \N \N \N 15053 15468 15931 9211 8935 9659 \N \N \N 52571 59982 53195 11535 11907 10809 19983 17885 20176 \N 24174 24518 26762 2.84300 \N \N \N (700.43335, 299.11874)(701.4334, 202.86609)(738.3883, 2927.4766)(739.3929, 1407.9591)(740.3935, 575.207)(717.45465, 1211.118)(718.46045, 572.31036)(719.4583, 177.03928)(722.41473, 2206.549)(723.41864, 1096.2075)(724.423, 274.37628)(725.4252, 91.33889) PI(18:1(9Z)/20:3(8Z,11Z,14Z)) Esi+ 5.3800006 11406 \N 7963 426834 415002 452975 10853 9251 9909 27331 24409 31176 35170 33482 17895 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.38000 HMDB09843 C00626 \N (887.5611, 1845.7277)(888.56683, 959.01086)(889.5647, 624.9066)(909.5458, 2914.8677)(910.5406, 1598.9987)(911.5428, 572.91425)(912.56213, 420.74005) 2-(Methylenebutyl)-cyclopropane 149252 59139 137962 96299 98217 94574 145106 145595 141593 120589 114285 118920 80189 76571 48751 53688 51937 65635 115477 165784 31390 30892 29999 36599 35758 43941 45188 82522 57287 110937 119345 105225 42624 37467 50626 55939 49717 53140 163588 44842 46180 46494 1.12500 HMDB61899 \N \N (111.11637, 12417.818)(112.117966, 1230.1318)(133.0974, 373.96057) Arachidonic acid Esi+ 2.3740194 \N \N \N 109412 \N \N \N \N \N \N \N \N \N \N \N \N \N \N 61488 82362 15353 \N \N \N 13713 14583 \N \N \N \N \N \N \N \N \N \N 4221 \N \N \N \N \N 2.37402 HMDB01043 C00219 \N (305.24655, 3073.6946)(306.2475, 716.93713)(307.25027, 286.48572)(287.23532, 1619.4775)(322.27286, 1232.9171)(327.2314, 2332.1614)(328.23062, 641.1214)(329.2281, 230.54335) C47 H36 N30 O29 P2 \N \N \N 188711 191628 180636 65572 65217 67560 14513 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.43099 \N \N \N (774.0941, 5168.899)(774.596, 3180.9143)(775.0951, 1032.2101) 25-Azacholesterol 103523 39671 108681 108594 107248 104129 123432 123447 124048 118878 126303 123992 145622 137507 71077 \N \N \N 6982 10649 \N \N \N \N \N \N 4390 \N 3674 \N \N \N 2794 \N \N \N 2327 \N 11414 \N \N \N 4.07400 HMDB01028 \N \N (388.35635, 6968.172)(389.35666, 2093.047)(390.36414, 778.5283)(370.34073, 70.31333)(426.315, 212.15768)(410.33752, 2899.2544)(411.3391, 915.82904)(412.34216, 130.24126) C39 H77 N3 O2 P4 \N \N 113395 \N \N \N \N \N \N \N 114197 110167 \N 106843 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.23405 \N \N \N (744.5062, 24114.578)(745.4963, 12609.625) Tridodecylamine 148473 50253 147395 42840 58099 38997 88188 83509 103911 197435 173479 149477 158539 144464 89455 26174 39720 38359 40350 41752 35963 23032 30742 34303 27128 26337 18397 19632 20119 53941 43629 58304 23322 23348 23974 31252 22589 44603 14149 25389 31586 23337 6.29497 HMDB37822 \N \N (522.5958, 3144.951)(523.599, 1258.5985)(524.5964, 257.86102) Tridodecylamine Esi+ 6.294973 148474 50253 147387 42840 58099 38464 88449 83509 100926 202212 173479 149477 158566 144464 89320 26055 35610 38473 40350 41752 20997 22658 31721 25598 32120 21120 19720 49175 56021 53941 22558 58482 56269 24423 47538 28089 23049 36697 14149 38603 32928 23295 6.29497 HMDB37822 \N \N (522.5958, 3120.4658)(523.5989, 1245.6075)(524.59607, 261.96582) 1alpha,25-dihydroxy-19-norvitamin D3 / 1alpha,25-dihydroxy-19-norcholecalciferol \N \N 14483 182398 182432 178186 \N \N \N \N \N \N \N 1444 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4.85300 \N \N LMST03020074 (405.3337, 19167.549)(406.33652, 5164.132)(407.337, 1061.01) C7 H16 N5 154469 75555 155810 112239 104848 110100 117315 118869 114618 133379 123594 129600 87600 83105 60904 60538 64477 81179 140084 191822 \N 30704 27288 42796 48133 47700 75709 99368 68372 62442 69621 56678 44375 51755 55321 64055 66824 67925 173333 52116 51000 49569 0.79000 \N \N \N (171.14828, 13680.217)(172.14989, 1533.1791)(173.14975, 291.91003)(193.12933, 3496.9587)(194.12871, 792.0659)(195.12256, 1998.4078)(196.12477, 370.63)(197.11743, 982.2514) Esi+ 6.05298 139927 53295 134113 108419 111063 106667 128192 132650 128739 107113 111550 107072 130960 122682 70953 36966 37203 41562 28211 \N 32212 31435 31490 35255 34887 32234 39184 43930 41269 26862 29242 29201 39894 39878 39648 29585 27127 32128 \N 39503 36992 36892 6.05298 \N \N \N (553.74054, 5884.8677)(554.74506, 1256.9218)(555.7441, 305.65384)(575.7257, 5761.1475)(576.73047, 1175.6697)(577.7354, 204.16461) PC(18:4(6Z,9Z,12Z,15Z)/20:1(11Z)) Esi+ 5.2735877 48194 5694 35367 393660 399254 419713 22805 45055 49731 41066 33956 70872 35494 46490 49947 \N \N \N 192066 247288 \N \N \N \N 73833 63735 \N 164641 127374 86178 \N \N \N \N \N \N \N \N 324430 76044 \N 79680 5.27359 HMDB08242 C00157 \N (808.57935, 5020.0825)(809.5816, 2497.229)(810.5776, 765.218)(811.58484, 47.9625)(790.57, 3801.6267)(846.52185, 778.182)(847.5169, 402.21698)(830.5666, 1336.4313)(831.56946, 739.1848)(832.5709, 324.73) PC(18:0/15:1(9Z)) 68087 29270 67312 154977 448951 \N 44498 44374 46668 117339 122752 119575 112343 100712 \N 45786 66934 32491 58832 58880 64228 32545 36005 65867 25265 76282 43653 99996 52595 37419 46802 55783 59924 77231 83468 49571 28195 20837 77226 72561 68788 27464 5.97398 \N \N LMGP01011584 (744.553, 4150.917)(745.5556, 2152.847)(746.5674, 6067.2905)(747.56934, 2783.6787)(766.53894, 2617.3428)(767.54114, 1376.7253)(768.5541, 8817.62)(769.558, 7121.715)(770.5625, 445.06)(771.574, 223.64401) C39 H77 Cl2 N5 O4 115267 70849 100317 \N \N \N 106782 92986 107954 126048 114331 150201 141037 135926 103216 35999 47874 36587 62600 68157 53850 53033 61260 45428 40474 35591 52526 49777 50336 60778 54350 63006 43498 45045 41825 49526 42209 42853 64095 45443 52993 41755 6.17967 \N \N \N (750.5423, 4827.9707)(751.54266, 1792.7654)(752.542, 3419.1726)(773.05225, 529.085) PE(18:0/18:2(9Z,12Z)) 68468 28306 67378 284222 277707 289110 43847 44851 44203 120646 125979 120592 72507 81091 42077 53844 43405 36379 62272 90190 48576 35071 45156 90089 32809 85776 61099 104612 34786 53585 49026 62718 80653 61154 85292 46010 25609 55006 135835 34423 \N 66246 5.97698 HMDB08994 C00350 \N (744.5529, 4407.4526)(745.5557, 2246.2373)(746.56696, 4780.99)(747.5689, 2314.8638)(766.5379, 2851.6353)(767.5402, 1458.8137) C60 H21 N9 O6 P3 S 129490 54480 127426 88179 90168 87272 152477 154548 148001 139716 144914 141139 105617 96841 59250 26681 27246 32705 41156 32744 27810 26017 26517 23172 23279 21827 44789 56784 45614 49844 55761 49048 37278 37776 40008 22084 20759 23447 17072 22215 21919 22786 6.06498 \N \N \N (1089.0581, 374.89426)(1090.0586, 307.39456)(1091.0613, 128.27422)(1111.0442, 6114.265)(1112.0471, 4836.387)(1113.0497, 1992.4514)(1114.0508, 790.4778)(1115.0425, 151.668) SM(d18:1/15:0) \N \N \N 150395 154025 149993 \N \N \N \N \N \N \N 4145 \N \N \N \N \N 11004 \N \N \N \N 3621 \N \N 6531 \N \N \N \N \N \N \N \N \N \N 13963 \N \N \N 4.52201 \N \N LMSP03010038 (345.29236, 223.86)(689.5563, 3695.3674)(690.5585, 1586.5825)(691.56177, 506.84)(711.53656, 1289.2588)(712.53827, 980.1175)(713.53253, 274.0525) Hexadecanedioic acid 127109 56271 129367 132927 132212 143918 117859 111042 111712 \N 94637 97654 132873 144052 75406 64586 71388 82230 114219 138825 58297 54031 54502 58802 61742 63394 84197 128862 87395 134207 146627 89325 67489 66977 74729 76767 70884 76964 416446 110404 108135 111137 1.57801 HMDB00672 C19615 \N (595.4081, 366.31403)(596.40875, 211.94585)(597.397, 236.60286)(287.22186, 1224.6626)(288.22244, 269.41907)(289.213, 678.0307)(304.24734, 4209.4053)(305.24872, 1864.5028)(306.24585, 409.12354)(309.20276, 11813.851)(310.2074, 2263.6462)(311.2063, 1154.4412) PE(20:3(5Z,8Z,11Z)/20:3(5Z,8Z,11Z)) \N 3063 \N 373610 367661 323247 \N 12478 2524 45790 \N \N 11660 5284 3815 62167 82644 48583 135504 173302 80964 57951 48181 54868 52010 58600 105244 106093 85647 62402 90922 69870 66955 79921 73067 61248 122078 76769 166884 72676 56534 61956 5.74198 HMDB09331 C00350 \N (792.5595, 2821.0303)(793.554, 1823.3907)(794.5492, 903.2385)(795.5396, 206.49287)(774.5417, 1051.4941)(775.54156, 533.7575)(809.58563, 3241.0679)(814.5363, 1783.8367)(815.53406, 1033.3706)(816.53265, 422.48676) Pipericine Esi+ 3.1630163 35535 \N 37079 24511 \N \N 10553 \N 9866 272376 290317 279204 138629 126261 62281 163369 166448 194055 19415 24974 11800 14294 10182 45244 45907 45361 64504 80328 58050 51171 55170 29019 12289 14370 14578 53117 59460 51384 914538 21479 22455 23370 3.16302 HMDB31678 \N \N (336.326, 13966.322)(337.32834, 3476.373)(338.33154, 511.59244)(374.28137, 803.4695)(358.31677, 1981.9175)(359.31595, 1198.7649)(360.32446, 83.915) PC(14:0/20:3(5Z,8Z,11Z)) Esi+ 5.0149984 55728 23366 49968 319269 276285 278229 37268 30749 10811 120729 128397 134870 64263 152071 73673 283853 295668 337355 998918 1384763 223691 236117 226950 259536 259944 143537 570656 746016 552973 243170 295870 281974 302353 275806 319063 242277 200961 257152 1586298 265534 278573 265148 5.01500 HMDB07881 C00157 \N (756.55334, 13346.727)(757.55615, 6241.2915)(758.56024, 1919.912)(759.55994, 449.78198)(778.53564, 5429.2773)(779.5376, 2575.1306)(780.55133, 6267.8823)(781.55695, 3354.2527) N-Hexadecanoylpyrrolidine 97149 40250 98815 73298 75297 70019 74092 73242 73285 245258 248167 244083 139586 144835 78545 221751 224989 255969 144850 185940 38120 38792 40002 69365 69905 66406 114302 156144 115169 165672 176851 99780 72946 76863 79993 86432 84981 90188 802955 95019 89434 88436 2.98201 HMDB32740 \N \N (619.6116, 347.54776)(620.61597, 356.75333)(621.618, 172.41)(641.59235, 393.13538)(642.596, 287.36188)(643.6004, 129.13)(310.30988, 16373.802)(311.31216, 3823.5752)(312.31723, 567.9148)(348.26877, 259.30542)(332.29233, 5127.674)(333.29236, 1369.5376)(334.29355, 282.55685) [2-(Dimethoxymethyl)-1-heptenyl]benzene Esi+ 1.1420017 212897 7520 218515 138590 130130 126574 \N \N 13788 186207 18732 \N 17584 230716 130819 \N 310068 340802 532152 602882 193781 213031 201374 276933 281423 \N 355401 408950 335958 506544 539996 292093 297246 291362 300433 217346 204830 237298 442179 157923 \N 139647 1.14200 HMDB36221 \N \N (519.31866, 764.22656)(125.09522, 2847.4336)(249.1821, 42844.902)(250.18823, 6799.799)(287.18445, 668.1545)(266.22437, 221.875) N-Lignoceroylsphingosine \N \N \N 194476 204937 194907 \N \N \N \N 3913 \N 4610 \N \N 3626 \N 3514 \N \N 3764 2633 3333 3909 3416 3278 3692 4377 3538 2623 2846 2885 4359 3997 4643 4215 3697 4492 18184 4481 4250 3642 7.65591 HMDB00831 \N \N (650.6422, 1027.0391)(651.6432, 737.6888)(652.6442, 546.87)(653.6508, 295.08)(632.6308, 1019.6942)(633.63434, 1130.48)(634.6458, 830.1966)(688.5966, 407.81998)(689.5989, 165.09)(672.62494, 1823.7747)(673.62634, 894.02795)(674.6326, 270.92413)(675.6328, 294.02) C57 H119 N28 S 105803 31323 99503 107127 113369 108770 180090 183721 163617 152631 159925 149045 119855 98020 50652 \N \N 1504 \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1107 2109 \N \N \N \N \N 2174 1918 \N 6.30596 \N \N \N (1228.9987, 1337.7637)(1229.9983, 969.2894)(1231.0121, 482.4814)(1232.0208, 171.21002)(1266.9596, 276.32858)(1250.9749, 5802.022)(1251.9819, 5144.5703)(1252.9841, 2248.8958)(1253.9867, 966.07654)(1254.9893, 258.03644) C11 H18 O 171178 60720 167997 106520 \N 115389 122150 106947 127821 145105 145476 146320 \N 121082 54547 \N \N \N \N 19694 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.36500 \N \N \N (333.2727, 4838.94)(167.1363, 2423.33)(168.1407, 195.46)(149.13383, 28798.979)(150.13615, 1742.1306) C14 H23 N6 O Esi+ 0.70900106 132179 67921 141985 \N \N \N \N \N \N 55770 59341 81586 188503 221691 154531 \N \N 58329 380810 503910 49831 \N 51407 41713 42519 40583 128348 184812 135327 191269 208241 193272 74595 70108 80535 94452 92084 95987 \N 91406 92966 88424 0.70900 \N \N \N (292.20145, 19825.21)(293.2025, 4068.2856)(294.20218, 513.21497)(314.18372, 8004.709)(315.1834, 2017.8044) C38 H83 N8 O3 P S4 \N \N \N 355865 324951 349428 \N \N 8519 34819 34140 29467 47552 38269 23761 16899 6206 53501 46824 107515 12466 46961 47999 7607 49888 12852 26296 15806 32268 15386 15980 16570 37851 41068 32435 8898 12741 45239 84469 16651 40862 36177 5.03801 \N \N \N (859.52875, 1053.6725)(860.52856, 605.6925)(861.52185, 394.96146)(841.5004, 561.1)(897.50006, 103.25666)(898.5188, 220.66664)(876.5524, 154.15648)(877.53815, 135.76833)(878.55896, 132.355)(881.5171, 986.1591)(882.51855, 528.314)(883.5278, 535.98)(884.54645, 355.568) C20 H37 P S 151563 50667 151733 152382 147060 133116 141345 143880 150080 109347 110980 109198 147042 137286 63164 51067 55743 60129 132824 191191 46705 47654 48364 50533 57787 55850 64852 92808 72744 38675 42593 45890 50231 56031 54886 45243 40523 46816 233956 58969 59704 56171 3.29901 \N \N \N (719.4373, 338.94824)(698.48694, 236.235)(341.2425, 11410.239)(342.24518, 2470.4011)(343.2413, 457.00958) C14 H23 N6 O 123171 63718 132006 \N \N \N \N \N 60513 \N \N 81248 195495 207770 151165 48711 52304 53297 378388 505060 48080 46727 47212 37923 38549 38211 127074 177863 131472 184736 201423 187400 69661 66230 74795 90793 88970 90699 416590 84791 90813 82969 0.70800 \N \N \N (583.39124, 354.52252)(605.3722, 870.86115)(606.3766, 370.4152)(607.3746, 154.76727)(292.20148, 20015.76)(293.20163, 4074.98)(294.20132, 524.44714)(330.16693, 362.77936)(310.1427, 1882.77)(311.154, 777.52)(314.18372, 7074.7217)(315.18304, 1686.8816)(316.1848, 333.24286) C23 H48 N9 O S \N 43810 \N 268476 155535 172988 119086 39891 179696 \N \N \N \N 149887 20288 150834 94775 \N \N 68922 \N \N 127536 152497 \N \N \N 69889 156579 117767 72816 61646 \N 114790 43135 106884 \N \N 90188 63692 128684 91539 4.58699 \N \N \N (499.37732, 2578.7798)(500.38022, 948.5781)(501.37497, 307.70575)(481.36667, 2561.529)(482.37103, 968.69305)(483.3704, 721.9734) PC(18:3(6Z,9Z,12Z)/16:0) 38952 \N 28852 91866 504524 474908 15417 28569 41160 95693 93349 94544 115448 105581 60353 174482 190487 208827 566537 689420 148281 157105 76891 157982 164092 332541 348085 405005 349108 150807 170937 385441 434773 183282 189320 147360 131741 386403 \N 155196 56125 139006 5.01001 HMDB08166 C00157 \N (756.5533, 11658.492)(757.5559, 5483.618) Stearic acid 54056 20124 53107 256783 245555 259594 202477 213099 206704 89977 91168 89899 55185 54736 28709 115426 113871 128911 \N \N 44153 44114 43819 108110 107694 105364 37384 45148 41171 \N \N \N 57118 55488 56146 84602 87459 91857 86094 54910 53452 50838 2.46601 HMDB00827 C01530 \N (285.2783, 15447.439)(286.28497, 3208.759)(267.26196, 447.25064)(268.2617, 134.06273)(269.25977, 140.455) C43 H76 O2 S2 135733 \N 136212 145117 141979 135618 141220 \N \N 117094 127039 112512 139210 123145 83435 43417 44618 47498 70419 80168 37498 37825 38519 41292 42735 41905 45404 63826 52111 39049 43537 41746 41600 43980 40104 35297 33994 37577 95200 44148 43641 42994 3.29802 \N \N \N (345.2717, 584.3953)(345.774, 261.75925)(346.2667, 250.65524)(689.53723, 4884.04)(690.5385, 2715.5532)(691.53796, 1227.6066)(692.5358, 341.33667)(727.49506, 249.93883)(711.5371, 897.49054)(712.5333, 654.4493)(713.5407, 759.6751)(714.547, 369.87692)(715.54175, 121.706665) Docosanamide 76273 28320 78023 63872 62227 63844 59215 58410 58507 318585 317189 313277 172652 169532 86444 175030 176488 198865 116826 118484 28941 29752 29487 53855 55682 55399 89660 118400 90799 74628 80712 57921 35164 34884 34963 62785 60136 69203 771000 31517 30404 31351 4.49300 HMDB00583 \N \N (679.7047, 529.90924)(680.709, 314.8644)(681.711, 169.24666)(701.68616, 994.85156)(702.6898, 528.08276)(703.691, 309.06274)(704.69293, 93.833336)(340.35678, 12785.284)(341.35892, 3134.99)(342.362, 723.0717)(378.31403, 237.58934)(379.31094, 138.59001)(362.33774, 2725.1846)(363.3379, 729.67847)(364.33655, 134.00621) Esi+ 6.232987 \N \N \N 128963 131781 126787 \N \N \N \N \N \N \N \N \N 47458 47505 53626 125823 136170 38933 38326 36640 45258 45309 45514 79523 83327 82894 \N 41468 40575 45983 44829 49911 38339 29135 \N \N \N \N \N 6.23299 \N \N \N (1545.1434, 947.5964)(1546.1309, 925.7366)(1547.123, 658.64185)(1566.1256, 827.59283)(1567.124, 973.175)(1568.125, 660.29376)(1569.1217, 324.61334) All-trans-retinoic acid 100539 \N 101732 120100 123259 124998 148572 154608 153193 144306 138407 142696 140874 144689 74288 \N \N \N 58200 82003 \N \N \N \N \N \N \N 36971 \N \N 38680 \N \N \N \N 17447 \N \N 92417 \N \N \N 1.53600 HMDB01852 C00777 \N (623.40076, 268.76556)(301.21237, 6878.8047)(302.21695, 1560.07)(303.2153, 666.015)(318.24454, 2060.4814)(319.25925, 41.435)(320.2437, 861.97)(323.20026, 3336.2786)(324.211, 1414.2074)(325.20218, 1271.4551) MG(0:0/18:2(9Z,12Z)/0:0) Esi+ 1.984306 132035 66752 132465 153264 134724 \N 128712 128866 134018 126833 152621 150555 141151 150857 87103 18837 23999 9718 52609 68661 10814 25728 22264 26598 33085 45192 39294 44483 36356 192834 206949 72120 60296 20187 38707 67648 \N 32220 122978 29082 30528 18269 1.98431 HMDB11538 \N \N (355.28043, 3762.4675)(356.2834, 910.50507)(357.28238, 130.28001)(394.18228, 1065.9153)(394.22998, 167.72333) C24 H53 N4 182455 52994 187573 72694 74077 70954 131077 131780 132920 160257 162157 159472 177746 174048 80274 17431 17435 19871 101102 107247 24325 25669 25354 20331 17420 17222 60143 69354 57049 32250 35386 30469 33610 32017 32819 11234 11558 13948 131298 28600 27737 27271 7.51893 \N \N \N (398.4348, 9504.696)(399.43793, 2787.4487)(400.4371, 460.16617) C38 H83 N8 O6 S2 47671 26852 64503 60276 433670 533203 52929 39648 50859 106017 101104 123961 142788 90317 84073 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 79230 \N \N \N \N \N \N \N 5.84997 \N \N \N (812.59625, 1043.4261)(813.598, 294.09616)(814.5945, 228.92)(794.58685, 2960.2288)(850.5532, 3779.2705)(851.5582, 1896.9393)(834.5849, 1006.49316)(835.5891, 667.69135)(836.58813, 877.845) C52 H86 N4 O4 P4 163418 88054 159164 34367 33000 33131 189226 187668 157849 157359 191534 161994 200289 92892 117610 \N \N \N \N \N 1759 2038 2109 \N \N 1560 \N \N \N 2068 2422 \N \N \N \N \N \N 850 \N \N 1964 2033 4.07799 \N \N \N (478.28754, 580.4527)(478.78763, 341.52795)(479.29343, 108.749344)(955.56854, 6876.4907)(956.57196, 4186.8584)(957.5739, 2143.2742)(958.57446, 1025.3694)(959.5766, 338.01544) (R)-1,3-Octanediol 161801 84413 174499 138396 121011 140347 136486 135062 145750 107389 110408 107354 156917 149309 100226 96892 96326 111031 240380 323411 75685 79805 78645 101606 102913 104918 151671 197171 155661 163610 188859 182554 120070 113514 120239 95633 94405 101654 572833 110202 105695 103711 0.79200 HMDB29359 \N \N (293.26562, 2797.9937)(294.2667, 499.84357)(295.26788, 130.41158)(315.25143, 1955.7634)(316.24942, 410.4578)(147.13507, 935.4712)(148.13539, 81.96444)(164.15996, 394.54486)(169.11963, 18883.951)(170.12416, 1900.4221) C11 H Cl3 O7 P4 S2 93578 30216 92128 82118 84384 80374 309115 303722 304628 130338 136901 132815 76282 75608 39985 43989 46414 49838 30492 14458 26588 25419 26792 38703 41262 39016 26342 36871 28555 16741 17907 16956 33412 33730 33908 35955 35434 35662 55295 31245 31718 31427 5.76299 \N \N \N (1098.4252, 720.6581)(538.71857, 7148.9116)(539.72186, 2544.885)(540.72687, 556.7559)(520.70496, 1308.9379)(521.7086, 506.43384) C50 H6 O2 P4 \N \N \N 187042 174946 196256 50926 \N 49344 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1136 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.42499 \N \N \N (762.9409, 3947.59)(763.9402, 2707.91)(784.91815, 2170.0066) C33 H72 Cl N13 O2 S 145274 103277 143495 \N \N \N 143347 144515 135276 129335 140484 \N 129589 121965 123665 \N \N \N \N 138856 \N \N \N \N \N \N \N 115405 \N \N 131808 \N \N \N \N \N \N \N \N \N \N \N 6.20594 \N \N \N (750.54407, 5874.3325)(751.5448, 2543.598)(752.5376, 3094.5234)(773.53284, 1473.7957) C44 H75 N8 P2 97190 76573 87835 181966 394139 325023 98596 84321 87956 76613 84535 87273 107685 105521 124588 \N 48135 \N 2616565 3549958 33798 41181 41345 952613 52166 1032403 \N \N \N 40718 36766 34862 43958 47895 \N 36316 \N 43396 3158975 44878 1002246 \N 6.20314 \N \N \N (1554.0981, 433.61954)(1555.1005, 342.48996)(1571.1067, 465.96536)(777.5816, 840.65436)(778.6071, 3685.8318)(779.55994, 2233.3438)(760.57776, 41558.555)(815.5361, 566.8527)(794.79926, 1785.4146)(795.5959, 3190.7969)(796.60504, 7929.154)(799.92615, 657.7314)(800.5506, 1156.4624)(801.54834, 788.2088) C24 H35 O23 P3 11881 \N 10484 363880 373904 368498 189155 190389 193014 45437 45814 46686 22052 22290 4841 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.45499 \N \N \N (1591.1426, 296.13333)(1592.1411, 299.99)(1593.1458, 347.05)(1594.1506, 315.45502)(785.08514, 6936.8857)(786.0872, 1806.6271)(787.09174, 713.0199)(788.0899, 199.92668) Galabiosylceramide (d18:1/16:0) 4567 \N 4100 479913 474942 476564 9932 9346 9433 5221 5210 5674 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4.73899 HMDB04833 C06126 \N (862.6235, 9485.854)(863.625, 4738.698)(864.63055, 2218.973)(865.62775, 1259.73)(884.6064, 5341.59)(885.60486, 3981.264)(886.6061, 2480.395)(887.59845, 872.9533) C41 H83 N 159405 59654 167164 66422 66893 66081 97415 98065 102470 233681 241649 236101 178772 179889 89330 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7.50895 \N \N \N (590.6581, 3394.6099)(591.6608, 1569.3192)(592.66754, 1151.346) PE(20:4(8Z,11Z,14Z,17Z)/P-18:1(9Z)) 15635 7214 22059 586606 602436 629860 8911 8990 8369 22862 25855 27158 36085 32367 25595 64589 71421 \N 133671 \N 65473 61561 59908 78329 84062 71321 108768 \N \N 70057 85646 79843 96264 79931 92036 72259 67121 75388 84347 74038 72248 63022 5.61583 HMDB09447 C00350 \N (1500.0751, 671.5009)(1501.064, 407.12042)(1517.1078, 883.2266)(750.54254, 7483.144)(751.5425, 4996.941)(752.54285, 1631.692)(772.52454, 3917.5103)(773.52545, 2046.7689)(774.53754, 1004.44464) xi-10-Hydroxyoctadecanoic acid 69658 29486 67534 250903 247381 240844 222144 225389 220492 101433 114449 109101 68805 66947 33263 151282 155770 167644 83991 97076 62869 64086 63219 148779 141814 132985 59575 68087 60426 35372 35371 35526 83239 80392 79499 120130 115674 134287 112036 83223 75533 72887 2.46601 HMDB37396 \N \N (301.2732, 12169.023)(302.2771, 2521.1003)(323.25406, 4352.803)(324.25146, 1171.8625) (3R, 6'Z)-3,4-Dihydro-8-hydroxy-3-(6-pentadecenyl)-1H-2-benzopyran-1-one 186314 46003 185257 163775 157699 164248 172439 174024 166939 132377 136345 127897 110670 102645 47009 78235 78033 92342 183708 235333 49219 50909 50755 59620 62540 64777 92129 146395 102002 51583 58461 54593 69406 73185 80501 49257 44676 46527 326602 63061 63757 67293 1.03000 HMDB41301 \N \N (745.5345, 14839.0205)(746.0368, 14734.951)(746.53784, 7949.6675)(747.0397, 3099.859)(747.5316, 1495.1794) 11(R)-HPETE 157766 87079 160684 174494 166060 151235 167122 157989 180085 131478 131755 121307 95185 114160 79241 57711 57724 62082 136441 204793 103095 105118 101628 51180 51683 49874 81726 95846 78050 58821 64448 30753 96239 90401 88810 64122 63397 75260 141722 30930 29761 27410 1.14800 HMDB04696 C14820 \N (169.1188, 785.1007)(337.23456, 14728.802)(338.24017, 3187.8699)(339.22635, 1034.65)(319.21753, 1730.3213)(375.2036, 501.68835) 12,15-epoxy-13-methyleicosa-12,14-dienoic acid 174145 83005 166636 223269 220958 211372 94047 88989 94568 \N 111400 108711 149346 141070 82744 178010 178056 178102 307319 316441 97478 93093 96282 181408 176315 160968 224709 255292 230240 286483 309968 308482 176483 177813 172493 232775 236393 270627 300557 180177 163805 155766 1.31101 HMDB61646 \N \N (347.19684, 40245.875)(348.19727, 10342.685)(349.20746, 5357.5557) C22 H45 N4 Esi+ 4.513004 \N 8563 \N \N \N \N 8484 10377 8929 317241 309673 312190 \N \N \N 185008 190915 210073 25437 30623 15817 15595 13946 56791 56550 53218 66572 87032 64105 66911 72549 37603 20513 20485 19054 64251 62515 71395 1024801 28706 28607 28463 4.51300 \N \N \N (366.37247, 11653.635)(367.37424, 3134.5576)(388.35648, 4847.671)(389.35626, 1371.9978)(390.35544, 1086.9489) PC(14:1(9Z)/18:1(9Z)) Esi+ 4.9420066 \N \N \N 235948 98818 86474 \N \N \N \N \N \N \N \N \N 584911 674818 778256 728577 1098007 482714 480361 467296 561992 208884 646130 878078 1247074 898572 437163 452418 415780 491501 485310 480313 591420 377352 184532 2084027 562355 390834 312957 4.94201 HMDB07906 C00157 \N (730.53754, 24586.55)(731.54095, 10662.429)(732.54456, 2862.506)(733.54254, 697.62964)(768.5402, 357.47778)(769.5374, 226.65002)(752.5207, 9047.129)(753.52576, 4480.081)(754.53107, 1512.8099)(755.52936, 489.23212) C45 H9 Cl N2 O29 P4 S4 \N \N \N \N \N \N \N \N \N 146124 \N 159235 \N 118534 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.18102 \N \N \N (1328.6891, 1175.6699)(1329.6792, 467.84)(1330.6775, 705.17505)(1349.6438, 23950.666)(1350.6542, 6633.533)(1351.6437, 3541.7068) C44 H84 N6 O3 P2 S3 68753 25470 64789 151618 160694 159516 288367 284260 275895 136106 144619 133663 96105 81298 48439 \N 18600 9485 \N \N \N \N \N 5920 \N \N 18137 6615 \N \N \N 4483 \N \N \N \N 14251 \N \N \N 4561 \N 6.45497 \N \N \N (903.5325, 270.76816)(904.54016, 160.398)(905.5437, 256.52502)(920.5578, 2492.8718)(921.5603, 1296.53)(922.5688, 797.97656)(923.56696, 219.90375) (R)-Piperitone 178890 72224 186786 114595 116996 129786 95204 97351 102550 181812 168561 175321 207090 207290 110471 192760 199576 235159 404211 549627 115642 115133 116747 143679 155483 161264 185890 266237 192480 471059 513511 193763 175331 177050 198515 135289 129819 125828 369895 75213 80808 83379 1.14300 HMDB35737 \N \N (153.12674, 20194.398)(154.12956, 2352.0303)(155.12535, 264.705)(135.11618, 15482.506)(136.11755, 2026.0432)(137.12192, 263.3925) Linoleamide \N \N \N 216166 217241 217001 \N \N \N \N 31760 34811 \N \N \N 30022 32399 36442 \N 37585 \N \N \N \N \N \N 12576 19302 \N \N \N \N 11378 \N 11379 16168 14939 15935 40374 \N 13509 11370 1.95001 \N \N LMFA08010008 (280.2622, 3456.926)(281.26163, 826.8732)(282.26547, 239.36856)(302.24405, 1486.2468)(303.23746, 230.19666) Pipericine 43188 13861 43543 36583 35587 33806 10794 10476 9344 446881 458364 451060 221797 236881 100658 238013 241401 285557 29289 37452 17106 19373 16097 66718 66260 63713 89605 116698 84349 65977 70908 36460 18599 20754 20270 72394 74783 73327 1651383 32097 32321 33878 3.16401 HMDB31678 \N \N (671.6428, 2041.7311)(672.6449, 991.6045)(336.32584, 12945.292)(337.3279, 3222.0774)(338.331, 480.73242)(374.2825, 741.6059)(375.2844, 217.28754)(358.3095, 7450.962)(359.31247, 3024.866)(360.30646, 541.98956) C59 H28 N18 O18 P3 S2 194431 57392 188878 42974 41656 46981 188469 190697 185748 172762 183129 169951 205064 189122 103938 301238 304927 \N \N 482782 \N 257537 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.00899 \N \N \N (717.5314, 9506.0)(718.0311, 7035.2188)(718.5327, 4157.743)(719.0275, 1293.2532)(1437.0574, 1684.6338) PE(18:1(11Z)/P-16:0) \N \N \N 276292 273740 261403 \N \N \N \N 18677 17608 \N 17746 \N 67937 69843 79772 180654 242812 90590 89000 96649 68695 77418 78816 110328 120651 111127 134325 145479 139225 86654 89921 94010 80504 77001 76982 122701 80681 87923 89047 6.18299 HMDB09048 C00350 \N (702.54114, 2472.9714)(703.5448, 1081.5503)(704.54285, 333.04895)(705.53864, 113.347145)(719.5745, 1347.8448)(724.5213, 6825.2715)(725.52344, 1980.6487)(726.5198, 267.19263)(727.5274, 225.55) C35 H74 N17 O3 P 60508 24894 47436 436155 420962 402347 35756 42381 49230 81549 126756 122725 124868 115103 90115 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.84897 \N \N \N (812.5979, 972.584)(813.59845, 443.02417)(794.59564, 4797.1255)(850.55396, 3727.8684)(851.55835, 1887.1348)(834.583, 588.0193) PC(14:1(9Z)/18:1(9Z)) \N \N \N 235229 115415 86744 \N \N \N \N \N \N \N \N \N 667473 672911 766390 923169 1136289 474224 512724 499994 562398 437274 390941 997077 1313805 507670 393417 420263 422900 487811 486864 437614 427415 327693 470163 2091574 553757 587061 531950 4.94201 HMDB07906 C00157 \N (1460.0714, 286.52573)(730.5375, 23160.113)(731.54095, 10009.026)(732.5445, 2688.214)(733.54254, 652.6814)(768.542, 302.69363)(752.5206, 8538.764)(753.5256, 4159.2383)(754.5312, 1469.6444)(755.5295, 459.31738) LysoPC(16:0) 4435 1497 \N 559158 555371 546926 5070 \N \N 5765 4859 3715 28879 26586 13740 71020 71745 84726 786968 1145909 66988 64711 64816 71010 68492 70560 139755 178499 140937 66986 81515 79638 98538 89955 104358 64545 78350 74648 312706 62711 63988 70968 1.60901 HMDB10382 C04230 \N (496.33975, 17421.834)(497.3422, 4800.6416)(498.34274, 998.1491)(499.3449, 966.98)(518.3255, 5388.8115)(519.3254, 1898.2382)(520.3276, 483.0683) C22 H42 P \N \N \N \N \N \N \N 190384 \N \N \N \N \N \N 104248 133311 \N \N 269228 326526 \N \N \N \N \N \N 173836 217075 182287 \N \N \N \N \N \N \N \N \N \N \N \N \N 3.29603 \N \N \N (338.30463, 4259.3496)(339.30075, 58.845)(376.2561, 747.7125)(355.32034, 19603.795)(360.2905, 2492.0881)(361.29337, 684.6149) C57 H49 N24 O16 P4 S3 \N \N \N 143728 148953 150413 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.41996 \N \N \N (773.601, 9874.21)(774.0943, 7601.72)(774.59906, 4703.7734)(775.09546, 1526.8165) C22 H49 N3 O2 \N \N \N 147913 148095 147101 \N \N \N \N \N \N \N \N \N 6684 5805 7002 7776 \N 6243 6371 4641 6292 7123 6374 7619 7285 7103 14754 33370 12881 9090 8446 7944 7558 7069 8127 36227 7521 6831 5931 2.25001 \N \N \N (388.39117, 2631.596)(389.39392, 795.5476)(390.38913, 202.66856) Malvin \N \N \N \N \N \N 154698 \N \N 202082 \N \N \N \N 88162 \N \N \N \N 10085 \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1113 \N \N \N \N \N \N \N 6.18600 HMDB38009 \N \N (1349.346, 22462.559)(1350.36, 13923.111)(1351.3741, 3994.2578) C30 H65 N18 O4 P \N \N \N 278915 258154 293157 \N \N \N 64389 59270 \N 43410 44537 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7.33195 \N \N \N (773.5231, 2495.6343)(774.5353, 718.4272)(795.5076, 1631.2957) Diethylhexyl adipate Esi+ 3.2750094 152527 \N \N \N \N \N \N 148026 \N \N \N \N \N \N \N \N \N 6629 \N \N \N \N \N \N \N 38443 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3.27501 HMDB40270 C14240 \N (371.3159, 6886.345)(372.31934, 1851.045)(373.32074, 1202.0625)(353.29675, 277.30334)(388.33893, 3393.8574) C35 H74 N5 O2 160859 115258 159119 170697 172664 169392 161801 164779 152043 136355 139842 137714 151863 144644 129896 20052 20623 21951 16853 10253 18163 19288 19540 20681 20131 20320 20354 21827 21602 17867 18709 18571 21152 20889 20668 18336 17689 18215 9713 20630 20580 21313 6.05598 \N \N \N (597.5919, 6403.4917)(598.59467, 2675.1196)(599.5955, 604.49426)(600.5899, 201.40141) 4,5-epoxy-17R-HDHA Esi+ 1.3490034 149045 89496 147238 137169 112964 137850 164817 161354 161300 183551 208591 160705 167211 171269 119903 479510 491886 553573 863354 1207294 130778 130876 131618 141035 134525 137792 564701 747361 576648 267781 294638 262809 354365 352918 369684 177710 171002 190484 1827157 632598 618939 613533 1.34900 \N \N LMFA04000078 (819.47546, 3992.7441)(820.4796, 1824.8209)(821.4803, 796.65173)(200.12457, 97.6875)(399.25125, 39158.625)(400.2585, 7708.3496)(401.26074, 2166.6646)(381.2374, 646.9732)(382.2384, 126.238235)(383.22708, 425.93997)(416.28702, 80.56)(417.2927, 20.35)(421.23325, 37368.74)(422.23657, 7396.1304)(423.23453, 2299.7878)(424.23325, 226.77693) C36 H75 Cl2 N12 O2 168951 120195 174229 45851 186214 194254 158760 159129 146472 159027 169249 150095 157211 159079 134192 18227 52875 66925 43293 108245 41999 32003 35706 31982 28054 26923 46303 \N 40459 38347 34377 61971 42497 43111 \N 32656 33919 33851 67030 47552 24972 30539 6.18743 \N \N \N (1556.0975, 330.3239)(1573.108, 496.68)(1578.094, 417.0181)(1579.0981, 421.3584)(389.76984, 611.6467)(390.26926, 401.784)(778.5581, 2343.1685)(779.5573, 1423.573)(780.5578, 2390.2063)(781.55975, 1149.1338)(801.74774, 685.349)(801.5465, 745.8344)(802.5515, 1071.9924) C17 H39 N4 Esi+ 2.2639933 302560 96699 292266 11612 11625 9065 120060 142480 82810 189533 270743 232473 232674 198186 91251 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3008 \N \N \N \N \N \N \N \N \N \N 2.26399 \N \N \N (300.32532, 21339.562)(301.3276, 4618.4897)(302.32516, 775.89233) C28 H61 N4 199402 62359 194721 125318 127416 126467 157497 157859 144079 165287 163249 164021 201370 207812 91366 15908 15867 16452 50784 30498 19003 20874 20164 16989 14548 14342 44492 49198 42217 18214 21316 19491 30195 28896 28550 9185 10301 12344 92389 22632 19426 19607 8.48588 \N \N \N (454.4973, 9192.541)(455.50052, 3057.6753)(456.49045, 963.3461) C8 H16 N6 O \N \N \N \N \N \N \N \N \N 152705 \N \N \N \N \N \N \N 9000 27909 29929 78617 7894 90875 \N \N \N \N 13357 7050 5806 \N 9117 12432 7455 7656 158353 6206 4532 34846 \N \N \N 0.85045 \N \N \N (425.2691, 382.79)(213.14511, 6953.5176)(214.14812, 612.56)(215.13329, 1630.6328)(230.17113, 524.02924)(235.13034, 626.964) C37 H71 N3 O P S 193327 51100 195272 188537 179466 173089 172829 167733 181829 135138 135856 136520 171916 163540 65781 47289 48966 60095 163074 237217 42269 41649 45832 47649 48779 49052 62080 110962 71693 35591 38082 36945 44195 46529 49140 36959 33794 37579 311952 52443 51344 53009 3.29901 \N \N \N (1296.0006, 326.35004)(1297.0046, 270.2895)(637.5128, 7691.2812)(638.5161, 3241.4602)(639.51355, 784.6206)(640.518, 238.20668)(675.46515, 151.16315)(659.4948, 4431.2007)(660.4977, 1902.279)(661.49585, 495.30682) 6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one \N \N \N 154993 154725 154777 \N \N \N \N \N \N \N \N \N 20811 19804 22939 21493 \N \N \N \N \N \N \N 10863 13342 \N 13700 \N \N \N \N 8390 \N 9880 \N 43419 \N 8933 \N 1.95101 HMDB34495 \N \N (263.23502, 462.23215)(264.23047, 107.774536)(280.26236, 4214.711)(281.26096, 1001.3407) 2-oxo-docosanoic acid Esi+ 3.2990074 179876 79389 169159 184802 197290 187599 165577 165014 167513 144067 140665 137571 153497 164772 90815 5720 129331 \N 13629 16971 111003 107321 102519 127227 124162 118665 157025 195994 9816 88934 98013 93828 \N 118848 121078 92026 91123 107854 358872 139841 5966 120501 3.29901 \N \N LMFA01060140 (355.32047, 13029.232)(356.3232, 3408.8804)(377.30014, 3336.675)(378.30273, 1044.8394) C39 H68 N3 O3 Esi+ 5.349015 \N \N \N 253312 255185 253794 \N \N \N \N \N \N \N 11967 3778 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.34902 \N \N \N (627.53357, 5716.8857)(628.5351, 2642.0037)(629.5387, 735.8641)(630.54047, 297.33334) (S)-10,16-Dihydroxyhexadecanoic acid 193982 77780 189820 \N \N \N \N 167625 161538 \N \N 141637 159755 \N \N 74592 71528 74899 116002 151562 55750 62722 57226 67275 \N 59139 92466 108230 99764 60041 \N 62809 61600 70153 68675 61240 \N 65391 254752 76745 78325 70900 1.12000 HMDB37798 C08285 \N (599.3505, 361.63922)(289.23856, 4558.3457)(290.24155, 812.735)(271.18393, 923.3661)(327.19806, 1391.3771)(306.26337, 12517.107)(307.25757, 1675.8898)(308.2517, 164.108)(311.21588, 6160.219)(312.22037, 1335.6196) (2'E,4'Z,7'Z,8E)-Colnelenic acid \N 67773 147776 \N \N \N \N \N \N 213585 204133 212836 160262 \N 88783 259327 263726 287518 280646 342683 48400 48881 47494 85009 79909 76949 84065 93445 77052 495610 534646 166441 196856 187130 183222 158725 148827 175261 126511 38265 34810 37494 1.15394 HMDB30996 C16320 \N (623.3631, 230.56747)(147.1055, 316.62)(293.20822, 32471.662)(294.21143, 6525.0093)(295.2103, 1149.9557)(310.2189, 904.29)(316.15714, 217.69722)(316.202, 500.42)(317.1934, 1564.29) C57 H97 N23 O2 P S 218151 108366 210719 27414 28608 27863 197775 201471 183130 181650 191634 185591 223811 207269 155080 \N \N \N \N \N 3321 2849 3252 2700 2559 \N \N \N \N 4231 4302 4736 \N \N \N 2726 2799 2974 \N 3882 3967 3789 5.78197 \N \N \N (1199.7723, 7825.569)(1200.776, 6291.7563)(1201.7811, 2669.1794)(1202.7867, 1090.5541)(1203.7852, 515.84) C21 H40 N7 125903 46029 119631 197667 198241 198653 157878 163985 161157 206892 199435 196924 153640 149647 75965 123988 128735 143701 281437 392713 77670 80295 78676 96369 96639 95049 121483 167456 126593 168849 184456 169371 86360 89641 94523 80510 78494 81723 233922 121338 120952 118899 2.27001 \N \N \N (391.33957, 3453.306)(392.34326, 968.4435)(393.33688, 136.48964)(408.36755, 5916.9297)(409.36996, 1580.4838)(410.3683, 212.00853)(413.32333, 17085.895)(414.327, 4249.3613)(415.3224, 409.71295) PS(14:0/21:0) \N 107472 \N 173512 \N \N \N \N \N 172869 \N 174833 152461 160063 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.19591 \N \N LMGP03010105 (1556.1184, 306.64)(778.5615, 3756.6152)(779.5608, 2161.0283)(780.5638, 3097.6067)(800.5534, 1227.19)(801.5511, 800.42676)(802.5567, 1067.0817) Cohibin C 46193 19621 45249 514668 517817 520799 17850 19530 21328 143349 137819 138821 88556 93539 48127 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7.36095 HMDB35397 \N \N (577.5177, 3697.0696)(578.5217, 1484.9235)(579.5278, 618.4566) 2(R)-hydroxydocosanoic acid 180968 77449 177786 186409 185841 191180 161805 165321 165599 \N \N \N 164133 158748 87257 94225 99160 \N 185017 233188 84889 84135 82037 93934 98161 93523 123425 157041 119702 67755 72247 75247 91733 93374 92589 68711 68300 80833 266435 100443 95048 89005 3.29701 HMDB61660 \N \N (357.33545, 15593.021)(358.3362, 4225.4136)(359.32916, 925.54474)(339.32004, 1931.1182)(340.32654, 395.22574)(395.2887, 1047.403)(396.28757, 285.16693) C14 H26 N4 O3 P 205773 102503 201167 245732 251122 244500 108652 108355 112124 109012 125225 120656 176513 164614 104982 118107 129533 127679 219001 228891 64723 67484 64375 126487 120634 112046 161365 179224 159700 198563 207289 212336 124758 127913 117784 165539 172098 194351 232655 128765 115243 111499 1.31200 \N \N \N (330.1814, 31257.746)(331.18646, 5233.4746)(332.1962, 820.49835) 3-keto palmitic acid 150637 67089 \N \N \N \N \N \N \N 216312 204274 \N \N \N \N \N 19566 22180 38743 51452 \N \N \N 8604 \N \N \N \N \N 52637 563446 \N \N 17566 \N 156363 148110 \N \N \N \N \N 1.23400 HMDB10733 \N LMFA01060051 (271.22113, 1061.1943)(272.22534, 246.8743)(253.20786, 873.7599)(288.24042, 251.56834)(293.2082, 20045.86)(294.211, 4227.3784)(295.20673, 1132.7745) PC(14:0/20:3(5Z,8Z,11Z)) Esi+ 5.019999 39199 22884 47550 525593 527610 450729 41578 27935 35780 63637 122380 129916 158144 128864 75691 234284 246376 261914 852855 1208500 151103 165639 164600 187678 200287 44342 459671 654608 493981 193980 224357 221685 99917 236816 238841 187711 182095 210230 1451001 186596 191520 197221 5.02000 HMDB07881 C00157 \N (756.5533, 12843.408)(757.5561, 6008.0464)(758.56006, 1862.408)(759.5593, 463.99744)(794.52356, 361.73425)(795.5228, 180.47421)(778.53564, 5287.8516)(779.5376, 2506.0208)(780.55206, 6453.5044) 11(R)-HPETE Esi+ 1.1480087 169708 \N 183383 \N \N \N \N \N \N \N \N 127786 \N \N \N \N \N \N 148299 \N \N \N \N \N \N \N \N \N \N \N 66691 \N 97228 \N \N \N \N \N \N \N \N \N 1.14801 HMDB04696 C14820 \N (169.11374, 617.708)(337.23453, 13533.171)(338.2404, 2945.5852)(339.22498, 1414.79)(375.1995, 633.9067) C48 H99 N2 O \N \N \N 251829 253410 250337 32276 31374 \N \N \N \N \N \N \N 6161 4889 4785 \N \N 4508 \N 3348 5363 6748 4479 5396 5249 4078 2672 2699 \N 2892 3708 4029 \N 2051 3938 \N 3739 3866 4490 6.33998 \N \N \N (720.78253, 4363.741)(721.788, 1792.0209) [2-(Dimethoxymethyl)-1-heptenyl]benzene 213445 92051 224372 143146 136352 139978 116858 113942 119602 191429 184417 185165 242924 223679 138609 306568 308258 324888 549119 631949 204242 212524 200175 285185 282441 271687 337518 403285 345725 520203 553274 283017 295348 306440 291757 205426 200765 227314 432471 159650 148223 141324 1.14300 HMDB36221 \N \N (125.0964, 2584.6912)(249.18205, 42374.375)(250.18855, 6774.9346)(251.18501, 771.12085) C54 H50 Cl N29 O6 P3 \N 81218 166296 \N \N 126075 174873 \N \N \N 202748 200844 197397 197662 134781 3563 \N \N 24156 \N \N \N \N \N \N \N \N \N 8958 \N 13146 14016 \N 5565 \N 5190 \N \N \N \N \N \N 6.18397 \N \N \N (664.6776, 15574.043)(665.1822, 2136.5413)(665.67993, 3865.418)(666.1847, 487.77716)(1329.3473, 543.41296)(1366.1771, 184.3825)(1367.1808, 88.46715) 2-oxo-docosanoic acid 181756 84740 186849 196817 183914 186750 172938 175463 178368 153495 165766 151031 179398 174823 98096 125792 117698 132918 229379 275317 113816 111076 104527 128416 126076 121144 159139 200221 159706 91144 98342 100954 119348 120070 124279 95039 95332 110122 366680 143061 124754 123112 3.29801 \N \N LMFA01060140 (747.5749, 355.57904)(748.56805, 238.74428)(749.5668, 127.158585)(731.59784, 115.0908)(355.32043, 15613.792)(356.32352, 4047.0498)(377.30014, 3921.3054)(378.30234, 1216.2666)(379.2985, 440.01288) C43 H87 N5 O P2 11341 18796 \N 337842 345848 337816 \N \N \N \N \N \N 54177 49480 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 8333 \N \N \N 7.27588 \N \N \N (1520.0361, 92.35)(1521.0381, 71.18667)(749.5368, 1295.9587)(750.5461, 1117.165)(751.5535, 542.61005)(787.49805, 379.81)(766.55524, 2308.9062)(767.5456, 295.41)(774.6278, 1077.9651) Cohibin C Esi+ 7.362953 \N 19487 46573 514875 517966 519773 17651 19530 21328 142904 137819 139069 88556 93539 48057 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7.36295 HMDB35397 \N \N (577.51776, 3864.431)(578.5229, 1586.7002) PE(16:0/20:1(11Z)) Esi+ 6.369535 \N 6922 18044 469340 495064 459571 \N \N 21440 36874 \N \N 58693 67982 29433 14153 14973 \N 33104 \N 19646 \N \N 16624 \N 21603 \N \N \N \N \N \N \N \N \N \N \N 13246 \N \N \N \N 6.36954 HMDB08933 C00350 \N (1514.0709, 54.32)(746.5716, 10045.268)(747.575, 4444.897)(748.58, 2279.297)(768.5549, 5149.449)(769.5575, 4410.4053)(770.56256, 2367.9773) C38 H79 N8 O3 P3 S \N \N \N 393157 411947 398289 \N \N 4677 79727 112046 107798 63517 66903 26358 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7.09797 \N \N \N (821.52783, 4040.6636)(822.5345, 1867.489)(823.52704, 654.50885)(843.51776, 752.56195)(844.5215, 425.1722)(845.5251, 243.40001) Diethylphosphate 168586 85847 163750 312139 326718 314475 108184 109638 104232 111660 133019 121604 190246 155530 94078 82732 85785 100788 184849 265623 40813 39122 43742 79456 86130 85784 107275 158205 112456 184540 204058 118218 79401 79153 92957 135070 127208 128132 318557 77999 79851 82094 1.31100 HMDB12209 C06608 \N (155.04753, 28649.76)(156.05103, 1448.0994)(157.06088, 302.746)(177.03023, 699.6376) Esi+ 4.5229816 196401 80619 207256 57849 65403 60216 136399 149844 129363 273650 284102 280485 244591 240938 118738 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4.52298 \N \N \N (452.51822, 9456.214)(453.51917, 3374.7139)(454.5187, 599.96936) N,2,3-Trimethyl-2-(1-methylethyl)butanamide 204907 44603 197367 303795 316767 315603 142208 143339 145143 86695 85933 87510 205903 198023 65034 48531 77622 86564 39307 57254 45268 46184 43082 59055 61404 62682 73813 105991 77476 55570 60386 50363 43358 44433 41653 62653 60177 63602 177660 80725 82021 81288 1.05400 HMDB36195 \N \N (172.16905, 14036.607)(173.17082, 1693.6604)(194.14865, 2558.9795)(195.14523, 380.13412) N,2,3-Trimethyl-2-(1-methylethyl)butanamide Esi+ 1.0590022 205436 38489 198766 307959 317430 317801 143306 145330 148732 88228 88034 90635 210137 198023 50203 25058 77622 86908 146459 197553 46648 46706 45036 60236 61839 62842 76645 106462 78049 71277 78616 36292 27097 28022 31082 62653 60177 63834 119187 80725 84333 81288 1.05900 HMDB36195 \N \N (172.16902, 14031.011)(173.17067, 1679.8792)(174.16895, 367.34998)(194.14888, 1987.2567)(195.14531, 311.60336) Oleamide \N \N \N 378653 390929 374281 \N \N \N 60594 58496 53534 26224 \N 17137 93738 98681 106747 \N 58350 10416 \N \N \N 13906 \N \N 40047 32104 44992 45647 19336 26016 26840 26706 36025 38225 38437 199064 21432 22861 21861 2.33701 HMDB02117 C19670 \N (585.52893, 500.65115)(586.52997, 272.37286)(282.27777, 14152.451)(283.27798, 2989.7925)(284.28375, 602.4937)(320.2318, 167.04332)(304.26004, 3512.5244)(305.257, 1373.6146)(306.25803, 216.97824) (3beta,9beta)-7-Drimene-3,11,12-triol Esi+ 1.2790049 173470 179973 195696 127252 139832 146709 175227 182222 \N \N 201858 \N 160183 178748 191363 78706 76864 71741 \N \N 89679 86575 87781 66543 \N 72527 73711 \N 67179 28142 54335 \N 69192 91568 77268 62590 80059 103333 \N 95067 70058 74528 1.27900 HMDB36053 \N \N (547.3368, 361.34933)(128.10242, 185.66809)(255.19362, 5498.5693)(256.19345, 792.83154)(257.19308, 125.72158)(237.18192, 1439.7166) C29 H O20 P3 5077 1147 11838 591661 611208 607824 191162 189673 192142 44999 47570 46625 24043 23130 6746 \N \N 3459 \N 25177 \N \N \N \N \N \N 17665 \N \N \N \N \N \N \N 13500 \N \N 11981 \N 11742 \N \N 6.43096 \N \N \N (1562.614, 385.6933)(762.8345, 4236.042)(763.83997, 2028.7145)(784.82086, 2422.9465) C31 H14 O5 P4 S5 19494 \N 18088 721511 686169 692391 12442 12154 12220 38547 43769 35222 46791 62118 28502 \N \N 27745 125474 141676 \N \N \N \N \N \N 84249 65271 57297 \N 55317 \N 51964 \N 60405 \N \N \N 119903 \N \N \N 5.60900 \N \N \N (1496.0803, 534.4287)(1497.0715, 407.054)(749.87054, 1269.2905)(750.8468, 10179.075)(751.5456, 7436.474) C22 H46 O6 137440 65234 137802 219843 215404 213399 190646 192584 196369 211370 214628 211989 171542 160765 85140 156423 168319 183892 340416 474665 94470 93221 93909 120717 120074 119086 142252 190443 142424 205985 224674 213234 106868 107868 114471 93149 90958 95006 389476 163654 159962 161633 1.71100 \N \N \N (407.3346, 3573.919)(408.34177, 1033.1001)(409.33588, 175.98964)(445.93423, 522.674)(446.83295, 145.13205)(447.51193, 699.95245)(448.26584, 147.31679)(449.25534, 634.3086)(424.36264, 9277.486)(425.36517, 2420.9155)(426.3692, 526.7395)(429.3185, 21218.791)(430.3225, 5237.037)(431.32077, 1004.01086)(432.31766, 188.14124) Esi+ 5.526986 217821 84983 214979 59956 43882 50382 175668 150943 177011 287462 294327 282624 242530 240808 123495 5020 4865 4309 5081 \N \N 5247 3933 4973 5503 5301 \N \N \N 5678 7047 5227 5241 6663 6155 5437 5440 5330 \N 5461 5432 3876 5.52699 \N \N \N (494.56433, 3391.4094)(495.56744, 1255.6112)(496.56418, 531.71796) Esi+ 5.536982 220431 84983 215625 59585 43975 50339 168319 150943 177553 287842 287670 282624 242393 251550 123641 5020 4865 4309 \N 10023 \N 5100 3807 4973 5503 5301 \N 20364 \N 5812 7047 5324 5280 6663 6155 5437 5440 5330 \N 5461 5432 3850 5.53698 \N \N \N (494.56436, 3321.902)(495.5675, 1230.3865)(496.56418, 530.68866) C58 H22 N15 O17 P3 55978 8817 54887 436186 435539 445632 43646 43515 42247 221808 243190 222213 205382 147316 57874 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.74697 \N \N \N (1294.0604, 13332.641)(1295.0637, 11013.468)(1296.0668, 4677.279)(1297.0671, 1470.4338)(1298.0623, 465.89923)(1299.0592, 214.024) SM(d18:2/16:0) \N \N \N 182736 178587 175719 \N \N \N \N \N \N \N \N \N 19015 21210 24531 67930 87705 15264 14557 15046 20748 20491 19281 38550 53498 41080 21220 23562 20919 23625 24580 26690 21836 21548 21453 99183 20511 20262 18789 4.36601 \N \N LMSP03010090 (701.55695, 2163.4949)(702.5565, 1021.7778)(703.55383, 300.3463)(723.5357, 864.91425)(724.53503, 401.95667)(725.52875, 155.3708) PC(14:1(9Z)/18:1(9Z)) Esi+ 4.9982843 186763 95012 210931 223876 65385 219783 184881 210947 209360 193271 175140 168025 214646 187455 145339 676317 727236 990318 372781 922126 463546 480883 494504 579356 104232 597967 375454 429952 238705 305578 173192 156975 148912 656976 171281 524336 158880 181243 1170388 551220 520840 113142 4.99828 HMDB07906 C00157 \N (1460.0746, 183.72334)(730.5346, 16962.07)(731.5382, 6730.318)(732.54425, 2356.16)(733.54065, 588.95746)(768.5365, 434.51364)(769.53217, 290.8206)(770.52814, 349.33273)(752.7877, 7222.4985)(753.5275, 4998.144)(754.53253, 1699.5583)(755.5285, 503.59558) (3beta,9beta)-7-Drimene-3,11,12-triol 155315 297293 139664 128263 133261 150308 175561 184038 155084 \N 219006 234676 149976 171880 220196 64027 82556 74254 \N 70228 84164 60292 89804 73224 52062 52291 71259 52592 73513 58874 56653 73107 103161 63474 67122 67717 71506 103441 50130 80913 63505 54802 1.27998 HMDB36053 \N \N (547.3321, 443.66763)(128.10315, 204.2045)(255.1934, 5523.597)(256.19513, 900.89417)(257.2036, 130.95)(237.18045, 1290.4087) C38 H74 N3 O12 P Esi+ 5.3249936 244378 150896 236118 71409 69782 73523 223301 223255 92880 213519 224184 210278 260897 212312 194319 318637 255855 199646 99864 79715 326053 332286 325690 312387 285923 211311 168201 146122 179624 199300 193129 214540 284155 302872 272743 185880 208877 300633 69963 307710 340448 229037 5.32499 \N \N \N (796.5083, 7621.501)(797.51184, 3401.2393)(798.51636, 1009.7157)(799.5157, 268.52054) C38 H74 N3 O12 P Esi+ 5.3249936 :2 244378 150896 238912 70647 69895 72869 223301 223255 109834 213360 224567 210583 259523 211605 194319 319526 256044 200534 99864 91563 329819 333198 325674 310509 285923 237878 168061 146041 179635 207503 202766 198070 283411 302543 272743 185914 185567 300628 69492 323587 340718 229037 5.32499 \N \N \N (796.5083, 7592.671)(797.5119, 3387.2153)(798.51636, 1006.1636)(799.5157, 266.02155) PE(14:0/22:0) 57128 17789 52067 570063 565266 531369 35694 36648 14478 162872 156750 164190 180136 144802 80269 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 56761 \N \N \N 6.09697 HMDB08841 C00350 \N (1534.1132, 580.625)(1535.1134, 454.325)(1536.1058, 371.88)(748.5842, 5473.4287)(749.5859, 3290.2483)(750.598, 262.404)(751.5937, 71.78666)(770.56854, 3723.3142)(771.57275, 1830.2723) PC(18:2(9Z,12Z)/P-16:0) \N \N \N 186356 187908 179708 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1390 \N \N \N \N \N \N \N 1800 \N \N \N \N \N 1398 \N \N \N \N \N 5.52596 HMDB08159 C00157 \N (742.5711, 10965.257)(743.5737, 5064.643)(744.5782, 2324.24)(764.5525, 2344.0667)(765.5555, 1204.005) C19 H26 N2 O4 225448 117274 228229 296663 294580 284523 126809 131466 128673 137810 151824 146409 199639 189636 117607 222558 226508 222688 355036 387615 125309 119460 122228 228940 222780 207483 277908 316890 285520 349505 377948 373208 223401 224963 216298 291371 290902 335527 358939 224324 209305 191485 1.31100 \N \N \N (347.1969, 39555.96)(348.19727, 10201.931) C58 H31 Cl N5 O17 P4 S4 196909 107513 190254 155517 163225 151509 198537 198455 188186 213040 220851 216192 214533 206190 157211 \N \N 4800 18307 21733 \N 6791 \N \N \N \N 9506 8423 9958 11333 11703 12044 7013 \N 6338 \N \N \N 8796 \N \N 5337 6.18297 \N \N \N (1356.938, 6224.7456)(1357.9418, 5860.204)(1358.9427, 2878.3083)(1359.9445, 1085.3605)(1360.9475, 502.9809)(1373.9575, 329.18777) C49 H71 N3 O3 25015 9450 23063 883921 798637 796168 13767 14545 14690 30615 42091 35753 45497 41040 29076 \N \N \N 105558 133404 \N \N \N 78347 \N \N \N \N \N \N \N \N 21596 \N 45118 \N \N \N 28311 \N \N \N 5.60784 \N \N \N (1500.0873, 1456.23)(1501.0902, 1004.22003)(1502.0839, 646.24)(1517.1205, 1695.96)(750.63745, 12330.2705)(751.63916, 6024.2896)(752.5452, 2032.8207)(753.55225, 1083.0537)(772.5376, 4859.582)(773.5413, 2538.656)(774.54834, 1110.9916) C25 H7 Cl3 N O P3 S4 \N \N 180009 \N \N \N \N \N 180864 \N \N \N \N 203087 \N 2302 \N \N \N 37537 2952 \N 7755 \N \N 3411 \N \N \N 13626 15419 \N 5872 \N 8005 \N \N \N \N \N \N 2505 6.18197 \N \N \N (663.7682, 5371.2495)(664.769, 3704.7468)(665.76404, 1269.6818)(680.8027, 1186.0809)(685.7561, 2292.23)(686.76373, 1454.3842)(687.77057, 486.04996) Simvastatin 55978 \N 54887 436186 435539 445632 43646 43515 42247 221808 243190 222213 205382 147316 57874 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.74700 HMDB05007 \N \N (1293.774, 9467.358)(1294.7754, 7831.612)(1294.062, 33439.453)(1295.0654, 27407.215) 6-Thioguanosine monophosphate \N \N \N 203052 171800 196063 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.80396 HMDB60415 C16619 \N (759.0691, 4043.3801)(759.5651, 6174.06)(760.0671, 837.87665) Esi+ 6.447015 \N \N \N 437494 437259 453942 115544 115599 121925 11079 11848 11198 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.44702 \N \N \N (1154.3787, 671.51404)(1154.8865, 797.53406)(1155.3784, 771.23)(1155.8641, 467.37402)(1156.3589, 283.71)(1173.359, 294.25668)(1173.8546, 357.22336)(1174.3673, 436.25668)(1165.5471, 5084.256)(1166.048, 4389.276)(1166.5511, 2586.17)(1167.0513, 1251.52)(1167.5729, 607.5487)(1167.8842, 229.23999) C40 H78 N3 O12 P Esi+ 5.7249713 166754 75982 165576 113155 89475 52342 90953 93059 28871 362581 383152 367255 359621 312363 233203 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.72497 \N \N \N (824.53827, 7763.081)(825.542, 3582.2776)(826.5483, 1064.9006)(827.5498, 223.39417)(828.5433, 103.96) C35 H64 N7 O S 222889 108121 218162 212224 217922 208813 207655 213503 203233 183680 190841 184478 207054 195890 126827 66472 69520 68722 96109 116122 61984 62039 60767 64672 67185 65133 77612 92839 77616 50294 56805 53410 64156 65813 64910 51346 50828 54275 133310 70967 68340 67810 3.30001 \N \N \N (1283.967, 272.111)(1284.97, 218.0528)(631.49646, 11330.316)(632.4998, 4762.954)(633.50085, 1295.595)(634.49896, 284.51135)(653.4718, 1052.9493)(654.4759, 476.06686)(655.4764, 146.49304) PE(14:0/22:0) Esi+ 6.0699644 48160 15608 43738 744895 600182 359205 28747 30862 31836 \N \N 153731 \N \N 81073 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.06996 HMDB08841 C00350 \N (748.5862, 6934.9106)(749.5896, 3145.848)(750.5916, 1057.057)(751.58765, 569.9267)(770.573, 5564.5527)(771.5779, 2868.4507)(772.5725, 1068.8936) CL(18:0/18:0/18:0/22:5(7Z,10Z,13Z,16Z,19Z)) \N \N \N 184533 195444 203982 \N \N \N \N \N \N \N \N \N 670548 650993 \N \N 1546178 538684 535035 505636 504586 516199 581741 469306 1019717 \N 572081 \N 588564 \N \N \N \N \N \N 1580931 606725 573129 587668 5.47099 HMDB56967 \N \N (756.5441, 14363.478)(757.05194, 1894.678)(757.54803, 3322.0703)(758.0568, 435.24402)(1512.4987, 8416.739)(1513.417, 5652.814)(1514.4283, 4777.879)(1515.4313, 3003.0818)(1516.4951, 3004.3813)(1517.2676, 2192.2417)(1518.119, 1171.4569)(1519.1144, 482.18994)(1534.076, 196.37895)(1535.0695, 97.60421) C21 H45 N Esi+ 2.7280078 111672 44982 117154 258842 255159 253674 153114 147920 157845 151159 157131 154639 389102 372919 196791 72637 73644 76050 108530 45909 54697 55700 55770 43272 43947 41464 129619 156699 132328 89986 101096 123652 87327 90525 91229 73186 70784 77831 99754 74792 75059 70728 2.72801 \N \N \N (312.3617, 14602.273)(313.3649, 3443.3643)(314.36566, 381.71) C21 H45 N 112906 44982 117154 258842 255159 253674 153114 148587 157845 151159 157131 154603 390904 372176 196791 72637 73644 76050 108530 45909 54697 55700 55770 43272 43947 41464 129619 156699 132328 89986 101096 123652 87327 90525 91229 73186 70784 77831 99754 74792 75059 70728 2.72801 \N \N \N (312.3617, 14602.273)(313.3649, 3443.3643)(314.36566, 381.71) C36 H72 N4 O2 P S 184173 85600 183115 126909 127329 130164 337417 335092 332326 232722 243799 233750 173234 155622 107305 \N \N 26908 \N \N \N \N \N \N 33292 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.32797 \N \N \N (656.51965, 18411.336)(657.52167, 7627.453)(658.5226, 2007.6698)(659.526, 476.60602)(678.49164, 301.9043) PC(18:0/16:0) Esi+ 6.4299912 \N \N \N 340844 351336 336241 65943 65495 60611 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.42999 HMDB08034 C00157 \N (1546.1724, 7452.291)(1546.6748, 2182.2634)(1547.1759, 7981.7383)(1547.6777, 1510.6818)(1548.1783, 3693.82)(1548.6752, 493.52164)(1549.1807, 1286.1683)(1549.6428, 745.29) C35 H71 N15 O4 P3 \N \N \N \N \N 358014 \N \N \N \N \N \N \N 53353 \N 13999 20223 4868 59103 66794 10615 3965 45403 13786 7391 15661 34835 22987 39827 41097 20537 29816 23604 16576 51543 13232 20120 21323 79900 26335 32134 6459 5.03701 \N \N \N (859.5288, 791.0071)(860.52545, 460.4824)(861.51715, 385.68558)(841.4987, 608.9922)(842.5021, 298.93143)(878.551, 186.40749)(881.5162, 1073.4163)(882.51715, 580.7261)(883.5287, 722.8026)(884.5441, 425.65335) PI(20:4(5Z,8Z,11Z,14Z)/22:2(13Z,16Z)) 222087 93878 218927 134848 132860 131044 256147 258560 236927 237890 264585 237234 293561 217645 153660 \N 1213 \N \N \N 2783 2961 2861 3057 2977 2916 808 \N \N 3846 3807 3971 2662 2590 1758 2708 2522 3269 \N 4212 3504 3725 4.07100 \N \N LMGP06010614 (939.5952, 8786.717)(940.59845, 5319.645)(941.6005, 2248.415)(942.6044, 1019.7521)(943.6047, 208.47932) C18 Cl O3 P3 S5 250126 84000 246442 222306 222506 220488 238064 239034 236084 193152 200802 195576 239830 226449 117104 37187 38697 45367 36160 13751 32358 28951 31898 32691 34771 33380 41414 58154 47446 28185 29920 28096 39256 40567 43718 29365 27760 29191 27744 34310 36129 39039 6.05398 \N \N \N (1126.4597, 2148.2458)(552.73615, 16832.932)(553.74054, 6118.096)(554.74524, 1300.7947) C35 H72 N14 O3 P2 64918 21692 69345 651523 806341 797672 7928 4185 12508 138287 137319 142501 110902 109278 63862 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7.11495 \N \N \N (799.5444, 3529.9875)(800.5516, 1579.6447)(816.5814, 303.8145)(823.6649, 1599.2)(824.6634, 1139.4586)(825.65045, 990.0433) PG(18:0/18:1(9Z)) 46596 \N 37124 634313 676575 659766 \N \N 1391 97236 94811 92563 75055 86134 41020 \N 24727 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7.11596 HMDB10604 \N \N (777.5699, 617.15)(778.5706, 514.43005)(779.5651, 228.52832)(759.55896, 756.3408)(760.5666, 824.1316)(761.5748, 531.985)(815.52216, 310.41666)(799.5442, 3853.3738)(800.55005, 1721.1025) C40 H83 N4 O5 P4 171032 76121 170152 318770 88683 108818 92748 93361 91508 362581 383152 367255 332104 315957 233591 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 58403 \N \N \N 5.72697 \N \N \N (824.5385, 8074.5615)(825.54266, 3752.6423)(826.548, 1092.0813) C37 H60 N3 P S Esi+ 1.0029961 199150 37046 207947 \N \N \N 166540 160339 194342 439087 340032 455652 185970 170965 40005 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.00300 \N \N \N (610.43195, 8149.5405)(611.4345, 3373.6628)(612.43256, 819.99335)(632.4131, 502.22253)(633.41223, 255.57) C37 H60 N3 P S 198911 37046 209056 \N \N \N 166540 160351 194526 439546 340242 455895 186210 171275 40005 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.00300 \N \N \N (610.43195, 8149.5405)(611.4345, 3373.6628)(612.43256, 819.99335)(613.427, 180.278)(632.4131, 502.22253)(633.41223, 255.57)(634.406, 108.292725) (3beta,5alpha,6alpha,9alpha,22E,24R)-Ergosta-7,22-diene-3,5,6,9-tetrol Esi+ 4.3520017 178319 246240 259759 \N 98795 \N 263980 279001 274660 208534 223219 228849 212530 189190 200113 \N 6079 \N 28187 9419 1541 5084 \N 6608 5924 \N \N 9817 15218 38430 27552 26245 \N \N 25376 \N 12468 \N \N \N \N 16112 4.35200 HMDB32123 \N \N (915.67303, 213.09502)(916.6755, 124.14001)(447.34555, 2154.53)(448.34982, 643.1789)(449.34763, 322.6509)(450.34033, 39.75)(485.30795, 348.92145)(486.31055, 106.9825)(469.85443, 934.498)(470.85654, 347.29935)(471.73828, 502.75504)(472.31412, 226.01999)(473.30466, 129.59428) C25 H55 N4 Esi+ 7.645922 284472 102723 311488 133588 134209 133297 212635 222726 217585 272869 281002 279690 291849 304300 129038 29328 34278 29337 160993 168596 44745 37353 38357 30279 27262 27532 94387 107951 89935 59208 70012 59266 62438 52310 58838 17687 18591 24298 205476 42754 \N 44029 7.64592 \N \N \N (412.4505, 14722.326)(413.4536, 4424.438) C25 H55 N4 284533 101156 311562 133161 134049 133335 212232 222363 217554 272907 281039 279515 295170 304781 129082 29328 34558 29341 160695 168858 44938 37346 38637 30235 27262 26921 94446 108267 89935 59176 69545 59715 62438 52310 58827 18280 18568 23980 205480 42669 38180 38551 7.64592 \N \N \N (412.45047, 14472.227)(413.45358, 4348.1616)(414.45465, 680.07214) C34 H65 N17 P 86042 30001 85624 614362 615301 613370 52606 45439 49271 177034 178624 167823 243947 236560 130995 186415 159717 179820 \N \N 168222 170262 168434 186363 213190 203318 \N \N \N 161626 173026 190122 215427 194791 197374 152122 170253 168070 \N 194395 168009 190273 5.45299 \N \N \N (1484.0763, 361.54166)(742.5355, 6629.5493)(743.5426, 6866.062)(744.54297, 2943.412)(745.5329, 619.2053)(764.5277, 1381.7512)(765.52563, 705.9898)(766.5371, 1766.5442) PE(20:4(8Z,11Z,14Z,17Z)/P-18:1(9Z)) Esi+ 5.6209664 26559 9670 \N 819591 933894 828960 12893 14530 16080 37448 45348 37989 61028 60984 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.62097 HMDB09447 C00350 \N (1500.0846, 1165.8267)(1501.0875, 1043.05)(750.5433, 17967.227)(751.5463, 8507.877)(752.54614, 2502.7664)(772.54535, 6949.48)(773.5492, 3635.1096)(774.55383, 1308.7838) (3beta,5alpha,6alpha,9alpha,22E,24R)-Ergosta-7,22-diene-3,5,6,9-tetrol 190670 288683 272604 104096 73667 126599 320072 302059 289279 240755 271644 235498 233863 169943 236627 8737 5250 9796 32522 48297 7954 5519 5043 17382 10211 6983 12795 13215 34980 40399 35059 41931 7245 4905 33621 12796 7138 33069 78007 13676 10077 18313 4.37836 HMDB32123 \N \N (915.7266, 371.795)(916.7298, 237.82332)(447.345, 1796.0515)(448.34915, 546.3791)(449.35236, 441.18393)(485.31015, 298.11023)(486.3118, 83.79936)(469.3285, 1619.6217)(470.32895, 531.1102)(471.32077, 435.05313)(472.31952, 134.20349)(473.3009, 115.47222) (Z)-5-Octen-1-ol Esi+ 1.1120025 283713 146830 282214 188380 195050 211335 281702 314342 311920 247890 245818 232252 171616 160089 96579 119201 134373 167430 289660 370733 78901 75446 78581 98758 104161 99928 124939 196472 137090 286057 293341 278880 96796 96200 113849 128677 134019 130967 388353 109941 122139 110131 1.11200 HMDB31298 \N \N (257.23886, 436.90125)(129.127, 18006.787)(130.12822, 1485.4829)(111.11635, 13414.064)(112.11825, 1333.649) Nutriacholic acid Esi+ 2.0000057 211797 89307 216456 236601 244995 246233 196032 199105 203583 296147 303436 301984 276766 255332 151257 71168 72598 74659 188556 260299 119434 124214 119429 148237 139794 140060 98871 118692 91922 137990 138354 127455 109215 110836 111064 129639 124337 141111 159267 185938 168900 169113 2.00001 HMDB00467 \N \N (803.5417, 885.22565)(804.54565, 477.0062)(805.5442, 147.12103)(391.28287, 5002.021)(392.2871, 1354.6189)(393.2839, 306.19562)(408.31003, 1517.3085)(409.3079, 473.65045)(410.30383, 345.9026)(413.26596, 15248.526)(414.2697, 4103.6807)(415.27142, 867.4471) (Z)-5-Octen-1-ol Esi+ 1.1120025 :1 274587 132621 293408 192166 195519 208648 299443 316697 342110 277683 247411 248649 171720 163937 97155 138062 136966 160992 294503 370948 76708 71241 79377 100323 107546 103368 116848 181013 131776 271623 286899 271024 107826 93385 111864 133384 128829 129650 383470 109605 123016 118910 1.11200 HMDB31298 \N \N (295.20395, 760.68207)(296.20523, 217.04631)(129.12701, 17750.59)(130.1282, 1463.0896)(111.11636, 13262.539)(112.118225, 1325.851) C11 H32 N13 O3 P \N \N \N 219201 245041 236796 \N \N \N \N \N \N \N \N \N 38145 35533 41071 22847 26106 25675 25161 25234 33960 36761 36867 20529 25416 20337 15110 16250 17568 25860 25640 27312 32177 33882 32201 28427 23871 27428 25764 2.46841 \N \N \N (426.25583, 958.10767)(427.26035, 97.181816)(443.48325, 4503.7974)(444.4913, 1316.2909)(445.49088, 1002.4587)(446.28754, 312.353) (3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione 235539 83128 234761 78187 82833 76058 207963 210551 209946 419801 438055 424885 348753 331096 163214 40633 42059 44881 407674 580857 52759 51797 52077 29697 30068 28328 125944 169547 129272 94086 102125 95502 63798 64161 68305 39667 41956 43618 225293 44818 46758 49191 3.55401 HMDB35112 \N \N (945.62726, 209.14429)(946.6329, 119.52167)(983.5854, 146.52333)(962.6542, 163.47751)(967.6098, 855.5676)(968.6125, 619.38477)(969.6168, 315.44373)(970.62695, 117.32285)(473.3171, 9804.383)(474.3211, 3170.2542)(475.3237, 754.2725)(511.2819, 979.21844)(512.2876, 303.34836)(513.2752, 118.92436)(490.34262, 949.4455)(491.3503, 408.0089)(492.35028, 105.47368)(495.2993, 6828.119)(496.30405, 2230.5493)(497.31192, 716.30273) 2(R)-hydroxyicosanoic acid 284865 142424 278339 294751 292593 276346 267240 269613 260035 219669 239362 232181 262439 254848 161178 189898 191864 195490 267915 292360 159914 166593 162978 186808 186527 174766 220865 245137 218721 133664 142773 135693 182097 181444 169372 146571 140413 161358 314696 197725 189210 174509 3.19101 HMDB61659 \N \N (695.55304, 3055.166)(696.55023, 1880.2538)(697.5575, 1668.3948)(698.5524, 446.2)(329.30573, 17106.59)(330.3089, 3849.0847)(351.2863, 5182.001)(352.28754, 1411.6283)(353.29282, 574.0393) C18 H38 O3 Esi+ 2.4080071 210111 83088 210273 331373 325278 335229 287953 307909 300066 256334 260197 263681 241333 231984 122780 83008 172675 194964 291200 388690 120818 120930 122317 154330 147681 143906 178166 229350 178906 165733 177558 163601 154638 149875 154405 135940 141858 155086 463897 160417 155589 157514 2.40801 \N \N \N (303.28745, 8650.277)(304.28598, 1495.0676)(341.249, 630.26843)(320.3144, 2713.2075)(321.31558, 587.72815)(325.27026, 12761.156)(326.27548, 2428.006)(327.2758, 342.487) C35 H77 N9 O8 P 36968 11065 28329 1028270 993111 997619 33074 25420 \N 60083 61288 66082 74791 65470 42441 37234 37364 38277 91292 117791 23441 28475 27375 18070 28694 33646 49147 77028 59376 25539 15397 18449 25725 31717 31051 25906 \N 18902 93244 27228 28326 15745 5.15400 \N \N \N (1566.1324, 2596.8267)(1567.1234, 1803.2233)(1568.1069, 1025.2999)(1588.1041, 391.08713)(1589.108, 338.06284)(783.5716, 8575.141)(784.57294, 2397.1748)(805.5513, 2343.9824) C22 H13 Cl N2 O17 P S2 \N \N \N 247712 228159 270278 \N \N \N \N \N \N \N \N 266632 574295 575745 656361 1270964 1379024 448146 445700 442237 486676 497085 473373 824244 1063473 855971 409091 457549 445759 503582 502721 512133 430155 417655 461693 1363751 481208 490137 485932 5.34100 \N \N \N (706.763, 34699.04)(707.7668, 15134.604)(729.8631, 228.6064)(729.8974, 329.43) 1-Hexadecyl-2-O-methyl-glycerol 284418 120127 282202 329239 330495 329069 263992 275145 266138 226202 227819 228329 263028 255860 143520 152569 156979 170482 253059 315386 133970 136446 134012 153922 149454 144232 189973 228037 187021 106074 112338 111230 140230 143666 139297 117697 111071 124406 348407 162829 152128 153839 3.19001 \N \N \N (331.32068, 12085.08)(332.32358, 2861.135)(333.3183, 420.13202)(313.3104, 16515.887)(314.31372, 4111.7334)(315.30804, 500.33603)(369.3438, 282.9193)(370.34818, 154.00127)(353.29593, 638.07715)(354.3158, 55.370003) PE(18:2(9Z,12Z)/20:2(11Z,14Z)) Esi+ 5.6139784 21551 11653 22827 1030672 972370 1040693 15789 20226 18096 43066 43590 47719 53268 \N \N 112302 107898 \N \N 104379 \N 47434 \N 47593 62103 \N \N \N 51294 60256 \N 135358 \N 109969 136178 51544 47548 58609 \N 52865 52559 63719 5.61398 HMDB09099 C00350 \N (768.5463, 2637.6533)(769.5517, 2112.9385)(770.54297, 601.15845)(771.5389, 54.95)(750.542, 6963.1562)(751.542, 3823.41)(793.15393, 594.6775)(794.03204, 499.1683)(792.5549, 610.0)(793.5353, 488.9) Octadecanamide Esi+ 2.8650084 285102 105504 286611 259362 255380 \N 314896 317677 325732 325865 329538 331921 264458 261332 129547 167432 174630 198599 547085 748232 106392 111625 109514 130494 135326 134374 270958 367364 271004 195972 212485 195796 161770 164314 170595 114485 113239 118498 648608 120470 118101 114882 2.86501 HMDB34146 C13846 \N (589.5626, 894.4287)(284.2943, 27151.893)(285.29642, 5747.9575)(307.0885, 1654.3188)(308.09207, 272.81998) C33 H65 N6 O6 344570 237223 335176 146464 148415 143436 336017 337082 320144 288062 301683 292766 313111 282724 261222 179527 191964 186179 68580 58288 178122 179341 179037 178547 188643 171669 135120 125044 141629 152362 162413 163741 179949 188596 171125 164008 158423 171044 18324 191741 196661 182369 6.05998 \N \N \N (642.504, 20458.172)(643.5073, 8148.0693)(644.50964, 1933.5823)(645.5114, 415.9288) C22 H49 N4 18215 3190 878105 298617 \N \N 11398 13839 11553 17326 773108 16140 745511 757450 6318 108531 104171 112575 5087 571714 140609 1989 140784 101553 \N \N 3522 354439 297949 192106 3408 189502 3344 176220 175424 70813 72662 \N 472180 161439 145328 137498 6.99595 \N \N \N (370.40335, 26931.477)(371.40582, 6978.215) C19 H40 S \N \N \N 305963 299559 305509 \N 184280 \N \N \N \N \N \N \N 111066 112984 117271 189756 \N 79424 80501 77908 88774 86775 81755 149578 164763 143672 \N \N 127747 116619 117963 112480 91814 89967 106007 199976 103553 96272 90800 1.35001 \N \N \N (301.29248, 29515.729)(302.29465, 3518.1218) Octadecanamide 290609 106587 292546 262178 257232 259564 320769 324773 333362 333014 338733 339966 269173 265902 131845 167327 174423 197284 558198 775407 105696 110460 109304 130267 133385 133940 272173 372644 270507 195664 212827 195472 159271 166115 170940 115187 114459 118407 673061 119278 116877 114484 2.86501 HMDB34146 C13846 \N (567.5809, 239.63953)(568.5826, 147.98898)(589.5626, 897.9412)(590.5651, 372.69107)(591.56604, 136.075)(284.29434, 27575.756)(285.29648, 5824.6924)(286.30078, 1007.57336)(322.25085, 235.45248)(306.27576, 6544.3623)(307.27667, 1480.3047)(308.27664, 178.59929) PC(16:1(9Z)/20:0) 55995 19877 58400 1089043 1101717 1084092 50549 49246 51640 87105 89690 84951 132740 124880 77056 \N \N 168335 \N \N 126579 122937 132017 135578 \N 162168 \N \N \N \N 131691 128020 128168 64667 \N 62963 54288 104496 \N \N 72246 117159 6.37296 HMDB08010 C00157 \N (788.60815, 3602.1677)(789.6093, 1698.9337)(790.60895, 3108.8152)(791.6003, 586.425)(810.59796, 3547.9138)(811.6005, 1757.2518)(812.598, 512.39764)(813.5957, 259.79187) 5'-Phosphoribosyl-N-formylglycinamide (FGAR) \N \N \N \N 62405 \N 293113 266725 231257 319292 403863 367666 \N \N \N 7143 \N \N \N \N \N \N \N \N \N 4707 \N \N \N 5446 \N \N \N \N 6732 4414 \N \N 25517 9684 8551 8981 1.24862 \N C04376 \N (315.05972, 21174.984)(316.0574, 4765.2295)(317.16617, 782.65576)(352.25778, 565.88336)(336.28244, 169.17667) C57 H26 N21 O17 P3 S2 339932 78547 331753 248378 253703 240415 322386 323360 294117 286116 324572 285469 388650 295989 160615 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.00098 \N \N \N (717.53046, 7912.4497)(718.0313, 6779.7593)(718.532, 3764.9624)(719.02747, 1297.9727)(719.52686, 555.2289)(1434.0483, 13840.139)(1435.0514, 12614.705)(1436.0542, 5463.673)(1437.0565, 1784.6914)(1438.0613, 580.2028)(736.51654, 325.43198)(737.0101, 142.24466) 11'-Carboxy-alpha-chromanol Esi+ 3.7440057 293760 312495 259761 244439 238221 215696 286786 293089 197767 332066 \N 295574 324931 251142 356437 117680 151041 110798 366229 481338 115798 93173 \N 141597 154673 140956 295882 353320 298274 209880 215686 168951 224913 228902 222317 170935 153930 189000 323620 253500 259417 251325 3.74401 HMDB12515 \N \N (859.60364, 170.57115)(419.31342, 3316.0496)(420.31778, 1005.20935)(421.32162, 389.5445)(441.2972, 3599.498)(442.30145, 1127.0876)(443.29822, 368.55768) CAY10408 296459 104387 283257 387067 392535 382032 296376 287444 289996 264281 272613 263647 283943 286754 144838 107692 113127 109722 \N \N 67941 77335 69453 96406 86283 88782 151590 \N 147058 107096 118804 103850 106467 100557 105250 74741 77367 90760 \N 97781 85926 87204 3.28001 \N \N \N (197.13672, 1115.053)(197.63776, 356.52417)(393.29453, 19597.143)(394.29303, 5175.082) C14 H33 N2 O4 P 10770 6877 11662 1396226 1375584 1339828 9241 9575 9353 12885 11917 12039 14528 14786 8026 20425 22228 26669 50409 67849 6668 7105 6757 11221 11508 11046 25930 40152 29138 23735 27301 20677 17512 17842 18436 14314 15241 15633 106694 25680 25911 23878 1.33500 \N \N \N (687.39777, 3111.472)(688.4013, 1089.8647)(326.22534, 145705.05)(342.2392, 395.6657) 11'-Carboxy-alpha-chromanol 298611 318602 260552 252737 240968 218876 293310 296030 201364 335398 \N 324842 330197 254847 362104 101176 156780 110726 360394 485218 114122 102589 \N 141480 153926 140044 298333 357123 300452 209964 214757 165719 223776 228039 221330 169131 163900 188008 320240 255087 259114 252289 3.74501 HMDB12515 \N \N (859.60364, 171.95999)(860.60876, 84.67652)(419.31342, 3335.786)(420.3182, 1020.27313)(421.3217, 389.58575)(441.2972, 3624.1484)(442.30145, 1134.6147)(443.30008, 389.81348) C40 H76 O11 P 269802 131588 268710 274726 155922 141587 358489 358337 361282 348266 360787 354991 340686 331932 242722 92537 91809 73540 \N \N 85464 87954 79589 104532 98840 80598 80288 54935 73564 52562 51345 57747 80216 80076 65432 71865 73581 90931 \N 80799 75762 70713 6.34497 \N \N \N (764.51996, 15495.859)(765.5229, 6832.202)(766.53516, 2456.1619)(767.534, 899.80334) 9-Octadecenal 284790 106527 287857 346699 324701 341441 329283 344877 347407 313875 322395 314161 271916 264655 135326 148623 154257 173758 461242 638414 100947 104274 101719 135923 138758 142459 233475 313278 231888 290294 312581 189743 146723 149847 158595 110923 110595 113119 541609 113764 108860 110009 2.86501 HMDB30965 \N \N (267.26712, 4310.732)(268.27026, 901.8271)(269.27283, 234.06487)(249.25238, 205.04054)(284.2942, 21101.135) C39 H81 N Esi+ 6.9879575 1397544 8875 1360490 11940 \N 8741 579652 561056 15941 11545 25277 40378 21422 25647 14472 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.98796 \N \N \N (564.641, 21384.787)(565.6426, 8887.286) PG(18:1(11Z)/20:3(5Z,8Z,11Z)) 136300 48268 122614 977939 986916 985019 27454 26462 31017 241876 221244 243473 168753 181552 91741 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 8.52593 HMDB10623 \N \N (799.5449, 2628.2263)(800.5487, 1264.5714)(801.54944, 388.79712)(802.5596, 186.25)(821.5281, 2042.6946)(822.53253, 973.60406)(823.5357, 309.81573)(824.54297, 225.4625) 2-Decylfuran 385097 160736 391493 246321 237025 262623 208386 203686 207879 366512 360062 362831 441500 432722 229958 457737 470226 552899 1018149 1352731 269052 276386 272499 347483 356320 372692 450094 619433 463566 1136158 1234588 459342 417834 427387 466799 310209 295320 312271 942298 178486 183241 184784 1.14300 HMDB32215 \N \N (417.37222, 560.7672)(418.3697, 306.2384)(209.18948, 39517.14)(210.19225, 6189.8613)(211.19012, 763.35)(191.1786, 43306.062)(192.18158, 6611.712)(193.18623, 1139.281)(226.21347, 1543.3552) C21 H47 N4 Esi+ 3.8129861 542323 167662 521079 17331 17947 17324 209815 247546 146260 401578 582818 492562 532296 456731 204402 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3.81299 \N \N \N (356.38824, 38678.082)(357.3906, 9711.427)(358.3928, 1333.7886)(359.39282, 151.544) C3 H2 N3 337118 \N 359033 \N \N \N 281186 293967 294303 206579 220031 226383 410754 383405 351290 \N 946949 \N 1819249 1316529 716526 730062 707449 683651 707909 714396 1225660 1414380 1239579 982572 \N 761335 902871 916373 443064 841590 809510 889872 1362040 864076 847813 809762 0.34600 \N \N \N (199.00638, 267.01898)(81.03162, 224757.83)(82.03093, 14367.548)(83.03987, 2558.9812) (3beta,5alpha,6alpha,9alpha,22E,24R)-Ergosta-7,22-diene-3,5,6,9-tetrol Esi+ 4.358998 278993 316218 324864 \N \N \N 345318 361444 325435 275608 267229 341707 286510 273571 275673 \N \N \N 82059 43213 \N \N \N \N \N 7622 \N 54546 41719 25223 \N 40946 \N 26004 28198 17691 24423 20212 \N \N 11907 16638 4.35900 HMDB32123 \N \N (915.72955, 170.92749)(916.7326, 108.40751)(917.7375, 53.0)(447.34525, 1914.5988)(448.34973, 578.91046)(449.3484, 309.1806)(485.3075, 295.98346)(486.31104, 83.449)(469.32892, 1783.4023)(470.33185, 616.5719)(471.33362, 351.60336)(472.3291, 42.71818) C34 H46 N23 O28 P4 \N \N \N 298001 231806 \N \N \N 333169 \N 251203 414686 245309 503902 193672 \N \N 1241 \N \N 1496 \N \N \N \N \N \N \N \N 2464 \N 4417 \N \N \N \N \N \N \N \N \N \N 6.18499 \N \N \N (1349.1906, 36978.887)(1350.1998, 13488.41)(1351.2109, 2746.0676) PC(16:0/P-16:0) Esi+ 6.118988 \N \N 1985 507164 499866 527916 \N \N \N \N \N \N \N 20584 \N 27131 18373 33453 61537 55662 21040 23291 23523 30716 27005 30356 37718 46420 43212 \N 25175 \N 31820 31070 26464 29294 27154 26656 64744 25268 \N 37089 6.11899 HMDB07994 C00157 \N (718.5717, 2434.191)(719.5733, 1115.1475)(720.5562, 20217.842)(740.55273, 1545.1997)(741.5508, 628.8686)(742.5412, 9791.113) PC(18:4(6Z,9Z,12Z,15Z)/20:0) \N \N \N 420556 388138 392121 \N \N \N \N \N \N 51068 \N \N 233538 245290 195975 450022 608621 191619 209936 197887 254158 259498 252585 263418 420369 338896 172859 206744 203319 206708 161186 216030 149758 139386 154819 393684 129650 179096 160538 6.24897 HMDB08241 C00157 \N (810.5987, 5298.055)(811.6009, 2618.937)(812.59784, 752.13556)(813.5921, 250.0925)(832.577, 2994.663)(833.57996, 1510.9805)(834.58307, 797.58466) C22 H45 N4 \N \N \N \N \N \N \N \N \N 304658 323343 314965 \N \N \N 179721 190309 209866 23930 \N 14253 15873 14150 53249 52681 51259 64070 83067 63473 66179 71593 36872 18043 18880 18114 61885 59725 68494 1047120 26737 27910 27204 4.51402 \N \N \N (731.7374, 926.412)(732.7385, 597.8775)(733.7425, 509.13)(753.7195, 1403.2849)(754.7232, 856.75574)(755.71893, 378.628)(756.7194, 148.54333)(366.37244, 13316.626)(367.3746, 3570.1846)(368.38065, 797.46497)(404.34296, 385.98358)(388.3562, 4948.959)(389.35602, 1395.3724)(390.355, 1120.7585) 1,3-Diphenyl-1-propanone 364107 153239 337066 606617 611789 606906 191558 209362 195391 203567 238846 227599 328759 318558 163931 144564 150692 171957 324062 462449 73014 61052 78790 137352 150579 156236 196111 270100 202565 331149 362996 317925 140846 144413 163115 240808 225402 224523 557505 138661 141063 147848 1.31100 HMDB32041 \N \N (211.11028, 46764.28)(212.11412, 4300.692)(213.12692, 763.2225)(233.09372, 4270.743)(234.09912, 425.54642) Biperiden 372848 212912 355901 418286 418545 429149 245406 252505 251585 287046 292368 284863 349956 354801 242519 93303 93957 101718 120010 139978 64690 67182 66152 90342 96020 94490 113140 120059 108833 135363 146768 137249 89993 91438 98690 121912 116839 119573 117189 92581 89660 93776 1.30900 HMDB14948 C07941 \N (312.23062, 27252.818)(313.23138, 5806.3613)(314.23334, 935.3419) C17 H29 N7 365479 228169 371487 318906 318059 310276 341130 355775 357469 313082 318438 317397 324457 309941 227713 194601 210273 218379 262725 263111 171839 174998 175156 195594 188554 179296 231307 239234 217194 158719 161996 166834 204563 202608 192313 167843 168217 191758 275327 208645 190795 183796 1.03200 \N \N \N (332.25497, 8593.897)(333.2517, 2037.8854)(334.24747, 412.15765)(354.23703, 35404.527)(355.24, 8780.915)(356.2425, 1468.0272) C26 H57 N4 Esi+ 7.9649076 453468 146373 463872 213672 220147 214553 307381 307270 309934 377682 373743 366944 439939 448258 198161 41049 41452 42732 176221 145457 53893 56745 54117 47610 45787 43699 129436 155303 124735 59276 66950 59820 75127 71539 71173 27642 27246 32167 318795 74127 66469 64412 7.96491 \N \N \N (426.46637, 23396.215)(427.46954, 7088.215) C58 H31 N25 O16 P4 S 25541 \N \N 1073102 1188344 \N \N \N \N 104114 115736 110606 127513 115222 45371 221863 154853 295439 1015514 1227822 102027 149965 81953 133735 153576 146383 486935 787506 329158 212436 250099 115751 249400 162362 304153 214408 166068 152771 1369348 189793 199430 208047 5.61900 \N \N \N (745.5571, 6128.633)(746.0595, 4390.172)(746.5631, 3240.1353)(747.06555, 1034.23)(747.57153, 278.2)(1490.1112, 8442.755)(1491.1151, 7703.0547)(1492.1147, 3604.0686)(1493.1112, 1471.9803)(1494.1072, 1213.324)(1528.0691, 578.0431)(1512.0969, 3531.1265)(1513.1005, 3107.5652) C10 H22 O3 418493 190485 451680 429523 428059 464297 281300 294104 310282 250085 229132 238323 377572 413769 227633 216198 229185 251255 432044 539753 127357 129281 136030 172210 181311 180860 227452 307801 236011 398421 436305 248001 242083 250432 273691 258653 244228 266085 888339 262367 256575 241710 0.94000 \N \N \N (191.1637, 15774.805)(192.16087, 2135.322)(193.154, 692.20776)(173.15947, 1205.1322)(174.1574, 118.474)(208.18874, 3396.9941)(209.18765, 421.9482)(210.18755, 71.67526)(213.14587, 34380.465)(214.15022, 3961.9802)(215.14935, 923.76514) C45 H87 N O3 S3 Esi+ 5.764986 184705 45575 157695 864750 739755 835860 177742 175221 166907 253444 296844 291042 436417 412161 230521 46580 49460 58374 147938 194146 43251 35526 47806 47912 55053 56613 46404 99197 84056 36915 53373 44739 65932 54258 57976 69012 67727 57231 95920 43673 49683 54466 5.76499 \N \N \N (786.5897, 6656.507)(787.59503, 3423.1418)(788.5951, 2586.9277)(808.5822, 4779.7544)(809.585, 2361.8691)(810.5925, 7975.1074) C24 H41 N3 O4 353693 154526 364021 167356 166953 172388 330995 331699 316899 592934 619579 568842 460730 457705 272908 115377 120318 126399 1102798 1334498 250032 251205 246599 131633 131598 121315 548908 684201 537921 351983 384024 371402 227308 232574 235143 210288 204587 230221 1000618 288926 273566 265743 0.99800 \N \N \N (436.31766, 87376.266)(437.3186, 24395.342)(438.31967, 4146.104)(439.315, 380.108) PC(14:0/20:3(5Z,8Z,11Z)) Esi+ 5.1909995 84402 29764 \N 691571 946243 1061954 76084 \N \N 171257 186592 210491 \N 221059 \N 270799 278649 292347 786085 949334 199025 157228 230020 245241 226454 247900 419813 587436 428436 247797 34581 246101 296066 207487 297658 165658 155506 241722 1043964 300229 289941 308310 5.19100 HMDB07881 C00157 \N (756.5511, 12570.712)(757.5541, 5677.065)(758.56006, 2260.1458)(759.5564, 563.8413)(794.52057, 207.68716)(795.5148, 224.8216)(779.0801, 11895.906)(780.0828, 5591.4204)(780.546, 1581.0492)(781.5542, 2062.27) 2,5-Dihydro-2,4,5-trimethyloxazole Esi+ 0.51200235 30062 \N 75536 1160713 \N 1172267 49257 52341 422929 \N \N \N 48054 68092 684482 \N \N 586603 \N \N 310049 317517 310384 510386 \N 541233 837571 \N \N 844662 928154 \N 590493 608234 651063 832246 \N 824247 \N \N \N 508777 0.51200 HMDB31199 \N \N (244.19696, 119.020004)(114.09153, 86271.71)(115.09332, 6229.2896)(136.07253, 21644.395) Docosanedioic acid 382838 147407 385795 539231 524247 507262 389404 386687 393334 349337 360511 341083 385985 378459 181900 147174 147981 154066 330502 439327 100219 104215 107041 122267 116708 120582 192016 242719 198087 139715 151732 128439 139752 132925 142904 107239 98253 113332 461265 132314 116309 123163 3.28101 \N \N LMFA01170037 (763.6003, 501.20425)(371.3167, 7583.2476)(372.32065, 2041.9979)(373.3219, 1116.8085)(409.23566, 2142.198)(410.24066, 755.8448)(411.24203, 1024.2273)(412.2483, 247.90666)(388.34, 3284.2295)(389.33972, 1004.0931)(393.2944, 21024.959)(394.29315, 5466.804)(395.29996, 1992.1969) C16 H36 N3 O2 257290 45139 270025 588483 583192 590672 502367 537126 520724 345489 342617 355557 293798 279393 141956 206984 287234 230621 342773 476241 85661 86810 80124 193895 251656 248521 221212 278664 218696 186976 208706 192680 108315 103598 113568 152722 154074 170846 561742 211468 208305 101178 2.45201 \N \N \N (627.5471, 189.43434)(628.5457, 88.27857)(303.28738, 9228.653)(304.28534, 1903.306)(305.28754, 153.12)(285.27826, 11196.956)(286.28513, 2536.174)(287.28418, 178.91998)(341.25003, 632.28754)(320.31372, 2191.5676)(321.3148, 470.2943)(325.2696, 9967.042)(326.27676, 2014.8134)(327.27625, 262.60852) C18 H38 O3 254146 58265 262483 653040 647323 626218 473896 511418 509936 346214 352248 355004 298768 292235 86300 72031 279938 85438 347026 465926 77572 76043 81670 64879 250360 247396 216576 275926 216249 183516 203944 187495 100788 98515 96924 71291 72285 73395 552680 209077 102025 107458 2.41101 \N \N \N (627.5153, 261.75214)(303.2876, 7266.6733)(304.28568, 1395.3568)(285.27774, 6612.521)(341.32486, 3487.4167)(320.3146, 2938.2424)(321.3156, 650.11255)(325.2704, 14158.054)(326.2752, 2766.4128)(327.27594, 263.74756) 2,5-Dihydro-2,4,5-trimethyloxazole Esi+ 0.5110756 63633 380638 70794 1146467 1099730 1183622 49236 50838 429485 271759 273964 12956 14893 27236 694568 505272 508464 598177 1607932 2315771 320080 323010 313432 506880 \N 548772 845287 1241909 877519 852396 936789 820348 597931 620686 666204 854981 815067 837154 \N 453516 531494 526194 0.51108 HMDB31199 \N \N (265.13553, 858.9934)(114.091576, 99307.7)(115.09331, 7140.0376)(136.07251, 24935.105) Diethylhexyl adipate 378924 145626 387980 554213 553766 526855 393864 389866 406784 349970 371452 355413 389374 385742 188892 147525 148371 157703 347132 450844 106330 102296 90981 131103 121322 116450 189002 248739 199591 141997 154991 \N 133670 130835 144257 106001 \N \N 475873 128348 120276 120470 3.28101 HMDB40270 C14240 \N (763.6005, 541.3714)(764.5993, 284.95306)(765.5941, 170.69351)(371.31696, 8043.705)(372.3208, 2147.4988)(373.32242, 1172.1615)(409.23654, 2003.7778)(410.2407, 677.7932)(411.24088, 917.99384)(412.2483, 253.80556)(388.34006, 3486.7056)(389.33994, 1070.7268)(390.34708, 413.69897)(393.29446, 21986.076)(394.29343, 5721.231)(395.30017, 2050.072) (Z)-5-Octen-1-ol 488088 234217 502220 441997 407325 460379 377427 369287 401668 357590 314920 301557 433786 435805 288010 202527 214569 248544 538446 772108 156953 168659 173133 207833 213030 225891 306669 437391 312933 384994 420597 371778 238791 243263 267437 191915 198954 217926 1274408 220394 222358 216261 0.79200 HMDB31298 \N \N (129.12721, 47569.53)(130.13095, 4507.6914)(111.11663, 10317.793)(112.11835, 1034.0848) PC(14:0/20:2(11Z,14Z)) \N \N \N \N 1036538 \N 5070 \N \N \N \N 184888 \N \N \N 6607711 7154363 7668694 1.53E+07 1.83E+07 5509716 5585707 5163613 6452645 6428998 6340656 1.06E+07 1.30E+07 1.04E+07 6680223 7261044 7101589 7853656 7894791 8212680 6986586 6795560 7257401 2.03E+07 7172211 6958529 7224422 5.64400 HMDB07880 C00157 \N (1516.1294, 6645.6206)(1517.1335, 6136.4746)(1518.1359, 3017.6118)(1519.1328, 1139.1093)(1520.1125, 579.96643)(1538.1843, 3148.8008)(1539.1877, 3153.7852)(1540.1926, 1930.3438)(1541.1935, 980.2364)(758.5699, 218311.48)(759.5732, 100145.305)(760.57623, 27910.863)(761.577, 5764.4404)(762.5742, 1271.9633)(796.51996, 2770.7126)(797.5234, 1382.9592)(798.5294, 739.018)(780.55396, 98290.96)(781.55597, 44398.836)(782.5617, 18665.143)(783.56683, 5988.867) PE(18:3(9Z,12Z,15Z)/P-18:1(9Z)) Esi+ 5.5719895 34645 11916 31191 1857205 1870622 1829117 30304 32164 32451 59075 56288 56963 107690 109605 55714 224260 232256 228683 418786 429864 222691 222307 204003 259104 259574 247428 346789 363530 334490 272959 285864 297635 321365 328547 319029 300001 297813 329680 519846 276920 267811 263359 5.57199 HMDB09183 C00350 \N (1448.0437, 965.1789)(724.5272, 28923.22)(725.5307, 13084.895)(726.5333, 3423.8188)(746.51117, 13115.468)(747.5139, 6130.3384)(748.5181, 1878.0564) C43 H68 N O4 P 446937 320938 438362 341228 346346 340057 442598 447075 420713 455622 472296 459627 462412 446185 393095 16538 17424 16199 41049 48812 23175 22672 24698 16669 16131 16124 27660 23821 26000 33315 36790 34729 22571 22756 20937 18609 18454 20503 22858 21679 21057 21121 6.18398 \N \N \N (694.4957, 10989.83)(695.49835, 5215.879)(696.5007, 1332.4489) C26 H57 N4 589399 191491 601297 279152 288010 280217 404008 399937 405400 490275 488024 478663 573977 577252 257832 54041 54009 56560 238259 193701 71518 73567 70590 62945 59876 57211 169568 204424 161201 77634 88510 77245 97637 94604 92867 35820 35521 43185 415491 97048 86995 85466 7.96491 \N \N \N (426.46637, 23100.354)(427.46945, 7003.4434)(428.47064, 1119.7688)(429.47217, 212.8895) PS(O-20:0/18:1(9Z)) 114053 41222 104611 1905479 1309548 1389425 98816 103925 108633 176058 181157 179235 253265 255239 133699 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.99897 \N \N LMGP03020052 (804.6086, 1133.2429)(786.6, 18482.164)(787.6039, 8961.913)(826.5705, 1596.25) C24 H51 N O Esi+ 6.9899526 643977 215413 695887 236084 240534 235065 440411 454971 451386 615548 605677 625353 595553 42029 262423 85976 82169 88520 410680 455654 110871 114457 111139 81773 77342 75801 234487 281562 236420 151998 165955 149681 143585 139827 140327 55966 57068 62671 374025 128971 115218 109219 6.98995 \N \N \N (370.40402, 43538.133)(371.4071, 11266.404)(372.40936, 1576.9967) C60 H21 N13 O22 P2 S 269119 69410 269322 425900 422308 432159 790985 772103 794554 465413 473351 461345 297046 289852 137206 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.04998 \N \N \N (1370.0195, 22153.367)(1371.0226, 18064.271)(1372.0219, 8170.903)(1373.0181, 2744.3674)(1374.008, 827.2687)(1374.9938, 327.57892)(1407.9733, 419.33734)(1408.9794, 369.21457)(1392.0006, 9981.45)(1393.0039, 8477.73)(1394.0046, 3763.0278)(1395.0043, 1278.3827)(1396.006, 485.37546) C18 H39 N4 Esi+ 3.4250193 \N \N 442426 \N \N \N 426469 \N \N \N \N 409051 \N \N \N 23228 \N 29767 65154 97485 \N \N \N \N \N \N 36680 49046 36889 27263 31750 26184 24553 26144 \N 18987 \N \N 91656 18604 \N \N 3.42502 \N \N \N (312.32544, 2232.6375)(313.32388, 604.00696)(314.31903, 540.6633)(334.30466, 629.7806)(335.30176, 171.99) PE(18:3(9Z,12Z,15Z)/P-18:1(9Z)) 34588 11692 31252 1942854 2007356 1922700 31470 32213 32217 59241 58040 57800 109579 115771 61395 228536 235489 239432 430187 445537 225550 216823 200570 268435 263954 252299 357293 381216 343549 269966 297929 302094 317019 335945 327240 310575 310898 335860 540756 276749 250234 269525 5.57199 HMDB09183 C00350 \N (1452.0398, 303.51965)(1486.0073, 106.689995)(1470.0475, 496.317)(1471.0403, 414.23566)(1472.0359, 275.99576)(1473.0615, 609.8934)(724.5272, 28825.432)(725.5307, 13042.602)(726.5333, 3415.2441)(727.52875, 816.23804)(746.51117, 13095.446)(747.5139, 6122.7554)(748.5181, 1878.4462)(749.5226, 910.5843) Armillaripin 79752 46177 80115 1781362 1759045 1779286 138399 132471 132989 132243 138382 135850 86771 89185 62333 25870 \N 23980 85886 107701 27619 19565 \N 22824 \N 22651 42970 51742 26495 31403 \N 39021 25238 30241 31883 \N 24057 25190 70183 \N 10602 26354 1.05259 HMDB30404 \N \N (851.4016, 6113.0376)(415.22153, 9327.136)(416.2335, 338.56)(417.2369, 769.52)(453.17154, 825.15735)(454.17706, 277.384)(455.17853, 167.48544)(433.2611, 6885.5312)(434.14084, 2559.6357)(434.49258, 3043.665)(437.19696, 14604.71)(438.20142, 3829.132)(439.20822, 3001.3467) C37 H77 N5 O4 S2 91159 33563 91969 1582459 1652104 1612987 51894 53347 55597 242919 209147 245203 261013 275149 133401 292179 268251 315966 774792 819226 214228 215754 233557 265361 280988 275013 407482 677443 490766 213051 238778 258399 260604 216480 219404 190041 228169 259807 772001 259157 207750 226774 5.44699 \N \N \N (1440.0907, 6999.337)(1441.0927, 2337.1428)(1442.0917, 688.85736)(720.5503, 5410.0703)(721.5507, 2415.9648)(722.5462, 1045.7046)(723.546, 373.38574)(742.67975, 6700.6846)(743.59534, 6306.104)(744.59424, 2760.06)(745.5307, 635.8134) 7-Ethoxy-4-methyl-2H-1-benzopyran-2-one 324180 416300 225157 738890 724221 266914 360619 393262 303811 696022 423321 290645 747832 403080 407639 295709 306521 374338 623898 833561 220413 157304 230232 228292 257211 261082 392924 545633 409288 402725 446286 391371 305792 299973 352726 300680 286086 281646 1013703 277591 284071 286576 1.35129 HMDB35095 \N \N (205.08727, 95645.62)(206.09056, 12225.256)(207.09401, 1652.5575) C24 H51 N Esi+ 2.1380067 518795 199342 518949 523642 521566 525753 476090 476095 487239 438098 436280 446316 479585 462821 250319 154727 159269 175554 315051 424934 129263 132759 135046 159310 159264 160753 203084 278731 206056 114081 121382 115193 149799 149123 159620 127276 120832 128093 669481 166911 166791 164122 2.13801 \N \N \N (354.40894, 36063.47)(355.41196, 9475.852)(356.40485, 1971.7717)(357.40274, 149.738) C16 H34 O3 583640 238795 597651 425626 410378 423365 348060 352748 362546 496305 511651 506624 590210 593813 324485 342131 361814 385985 934577 1221948 332216 328461 333134 297193 298598 294029 635600 805183 623069 602815 643114 597127 459837 456281 464378 359191 349377 386454 1558080 402080 372115 377557 1.84301 \N \N \N (587.45197, 161.39458)(571.4864, 2307.7695)(572.4898, 807.91656)(573.4885, 163.04999)(275.25745, 17181.516)(276.25977, 3129.3616)(277.25665, 393.01166)(257.24112, 472.47418)(313.1977, 65.29)(292.28403, 14689.912)(293.28528, 2769.2373)(294.28503, 289.11716)(297.2399, 64081.105)(298.2431, 11135.305)(299.24683, 1740.1882) C29 H63 N24 \N \N \N 662966 \N 645589 \N \N \N \N \N \N \N 65669 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.82500 \N \N \N (1494.143, 21169.693)(747.56903, 1275.5599)(748.57025, 1924.34)(749.58356, 609.62)(769.5632, 15796.347) C8 H6 O4 432008 180785 434113 523748 509279 521401 496765 507047 502178 523820 536261 524593 488130 475441 255357 188170 109209 273293 500910 587957 153089 182936 178364 178753 127901 32666 251082 378005 45515 334029 364729 300092 89527 202560 70502 50525 178008 182442 576396 219109 230534 39520 3.18401 \N \N \N (167.03404, 8634.792)(168.04167, 891.8636)(169.04192, 171.23134)(149.02429, 57026.715)(150.02776, 4981.716)(151.03084, 604.4759) C24 H51 N O 644015 215404 701488 235583 240501 235065 440455 455093 451386 615657 607960 625647 595813 602378 262423 85976 82169 88520 410283 455654 110871 114457 111139 80580 77342 75801 234487 281477 236420 151998 165955 149681 143585 139827 140327 55966 57068 62239 373610 128971 115218 109219 6.98995 \N \N \N (370.40402, 46013.32)(371.4071, 11896.895)(372.40942, 1667.1047)(373.41058, 304.33356) C21 H38 N7 O2 Esi+ 0.9990023 474716 206602 449428 277251 280908 284677 437798 456860 470219 677790 674574 701931 625481 698580 298919 54906 55526 59364 116848 116553 86624 80705 87994 59676 59320 64071 120583 120109 109375 96664 98453 100041 75637 71980 75433 79639 78257 82356 75592 89633 81271 85042 0.99900 \N \N \N (421.31677, 24233.666)(422.31958, 6458.3413)(423.31168, 1040.836)(438.5111, 180.40558) C21 H38 N7 O2 474579 206602 449301 276842 280727 284677 437798 456481 470219 677594 676561 701931 625481 698395 298919 54906 55526 59364 112906 116070 86411 80705 83484 59561 59320 64071 120093 117269 109375 93169 98226 100041 75637 71980 73725 79531 76790 82027 75592 87660 81271 84924 0.99900 \N \N \N (421.31677, 24261.14)(422.31958, 6465.943)(423.31168, 1041.7035) Glycerol 1-(9Z-octadecenoate) 2-tetradecanoate 3-phosphate 488514 196289 461682 195666 197290 199995 544634 529615 562885 637157 635089 622251 693309 698960 404426 \N \N \N 94323 113805 \N 15228 \N \N \N \N 34500 46282 34842 33063 37496 31917 \N 16659 19278 \N \N \N 50520 \N \N \N 7.28294 HMDB31131 \N \N (647.4578, 31495.967)(648.46124, 14160.795)(649.45984, 3436.8926)(650.4658, 696.68964)(651.47345, 191.59222)(685.4229, 2096.6284)(686.42957, 1020.5742)(687.42236, 474.84848)(669.43646, 3585.8313)(670.44055, 1693.1779)(671.4403, 548.58813)(672.4584, 170.888) 1-Dodecene 528953 \N \N \N 527540 \N 478694 482254 489940 439836 443856 450888 495967 467267 \N 6832 9223 8421 21921 31799 9060 7524 9058 7542 7954 6945 \N 20367 12792 13121 13932 \N 7671 12439 12429 8234 6981 6120 41527 8088 7900 10826 1.74701 HMDB59874 \N \N (354.40802, 11134.502)(355.41013, 2957.31)(169.19357, 536.6903) C20 H42 O4 407418 157443 421393 614538 619540 603385 461381 471750 463744 631913 643667 633604 485117 493298 247081 280807 294529 323158 780448 1047430 254974 261410 257962 261644 260209 257796 408330 538089 404428 429254 460046 436133 286331 289115 294687 254042 244519 263395 772217 333262 323467 327161 2.33701 \N \N \N (347.3147, 8551.876)(348.31644, 2517.1702)(349.31104, 543.82465)(385.27112, 784.52057)(386.27213, 220.81174)(387.2655, 219.83458)(364.34158, 12308.822)(365.3438, 2914.6274)(366.3438, 494.45572)(369.29736, 54699.22)(370.30057, 11815.179)(371.30066, 1893.8278) C37 H71 Cl3 N14 O28 P4 S5 \N \N \N \N \N 495440 \N \N \N \N \N \N \N \N \N 94794 96829 100476 \N \N 91794 94525 94191 91416 100394 95503 112915 \N \N 87764 91982 94480 92004 92814 88440 90754 95814 92980 25066 81404 97911 90969 6.16498 \N \N \N (1548.077, 529.20123)(1549.0748, 577.3967)(1550.085, 607.00244)(1551.0885, 594.38947)(1552.085, 386.72452)(1553.0862, 422.24698)(1554.092, 490.794)(1555.0927, 355.6155)(1571.1074, 498.66382) C47 H97 N O4 P 165731 64326 158733 1413351 1424212 1419099 668162 652140 665902 174437 175580 170392 154966 146550 83217 105823 110164 149180 21782 12356 43012 42500 44685 121573 144823 173359 22776 36933 24968 16547 18625 16479 40952 40993 55368 70093 61255 52971 80272 39119 47177 55429 8.29389 \N \N \N (771.7222, 26312.191)(772.7257, 13385.436)(773.72876, 3733.5662)(774.732, 851.33844) C20 H43 N Esi+ 1.8530047 399652 151418 380244 623564 616161 625280 503015 497408 495302 508292 491620 480025 721895 689479 380793 14572 14314 15601 37033 52460 8656 \N 6898 12291 11983 11708 20935 20582 16618 \N 9969 10629 13419 14603 15565 10214 10777 11541 47729 12395 12946 12851 1.85300 \N \N \N (298.34497, 20228.754)(299.3482, 4401.659)(300.34833, 600.6349) C20 H43 N 399652 151524 380244 621721 616161 625081 503015 497408 495118 508292 499475 488279 721800 689530 380793 114181 118981 130475 764724 645255 114060 116366 115642 70058 71671 70608 268001 365074 276756 112493 124580 168474 166857 172983 182740 90354 85884 91567 239884 95816 94930 93867 2.01501 \N \N \N (298.34644, 37064.375)(299.34943, 8064.659)(300.35025, 953.98975)(301.3499, 115.18445) Pentadecanoic acid 226894 98394 232856 947078 952014 966820 810578 826585 827474 381602 385554 380694 232678 226004 126790 400114 412589 458128 206441 256509 170052 171746 168282 390160 385358 379687 148002 177534 146119 87411 97192 93370 206269 206333 213578 322877 312145 338400 296104 201951 194729 194202 2.46701 HMDB00826 C16537 \N (485.45248, 322.14032)(486.45392, 150.41791)(523.46094, 305.03833)(524.46375, 145.634)(243.23148, 26997.023)(244.2341, 4626.8335)(245.23523, 568.55945)(225.22061, 10789.717)(226.22243, 1802.0358)(227.22173, 190.60902)(260.25775, 4541.117)(261.25934, 863.16064)(262.25693, 84.44908)(265.21304, 9538.255)(266.21506, 1731.9651)(267.2156, 239.63) Alverine Esi+ 2.3930044 590366 224134 599219 322372 298142 314353 464476 469327 471138 682627 694548 683704 740194 749344 373317 9044 \N 15797 40422 122302 291138 291042 288083 277911 276503 266231 \N 41181 \N 216755 237009 227468 371097 365244 \N 160639 164458 175501 56333 405022 395100 372834 2.39300 HMDB15554 \N \N (282.22177, 56843.086)(283.22537, 12384.758) Alverine Esi+ 2.3910062 588996 224134 596244 321552 297992 314353 467245 469327 475650 682627 694548 683704 740194 749344 373317 13499 \N 15797 40422 122302 286584 289029 288083 275461 276503 266231 28566 39262 27612 213347 237009 222874 358147 356677 4544 160639 160292 175501 50606 399776 395100 372834 2.39101 HMDB15554 \N \N (282.22174, 52854.164)(283.2245, 11494.716) Alverine 590366 224134 600579 321552 298057 314353 464476 469327 475650 682627 694548 683704 740194 749344 373317 18507 21708 13398 40422 122302 286584 289028 288083 277911 276503 266231 78066 41181 74246 216755 237009 227468 364536 356677 356772 160639 164458 175501 82098 405022 395100 372834 2.39101 HMDB15554 \N \N (282.22183, 54704.906)(283.22488, 11884.192)(284.22842, 1270.6895) C24 H51 N \N 153864 417536 581046 573192 567484 \N \N 445959 506133 536229 500081 797268 738042 382027 77239 82781 88967 210011 129036 80485 80207 81268 51509 52972 51234 174010 225449 177085 76831 85595 114161 111848 113725 116972 65166 61260 65921 131846 80183 79271 76638 3.43301 \N \N \N (354.40884, 22904.523)(355.41177, 6077.1997)(356.41248, 804.49817)(357.41458, 150.86908) C40 H80 N6 O11 P 190227 75115 181577 907569 908938 916084 945543 921841 929578 387092 412284 384495 255089 226151 131544 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.45596 \N \N \N (852.5696, 14811.772)(853.5731, 7025.321)(854.5768, 2042.6194)(855.5798, 518.20734)(834.5743, 100.69715) 2,5-Dihydro-2,4,5-trimethyloxazole Esi+ 0.5290005 630338 \N 666981 3273 17271 1298314 \N 403622 \N 28546 \N \N 793332 785394 690181 \N \N 590060 10706 \N 311808 8786 314201 \N \N 547515 848326 \N \N 8795 23459 6242 5924 616631 657548 \N 820073 \N \N 10512 527052 523738 0.52900 HMDB31199 \N \N (265.1904, 5751.0254)(266.2001, 2920.39)(244.20334, 1363.7688)(114.09151, 62827.598)(115.09257, 4527.4854)(136.0724, 20649.742) C24 H41 N3 O4 Esi+ 0.9990033 500736 \N 488828 392652 407765 429125 438390 435196 440472 774995 810568 738786 616330 614243 \N 150438 159776 167688 1412093 1702810 321849 320589 316102 171425 170786 154609 702230 860094 688867 445777 \N \N 284831 300370 303198 267625 262729 285113 \N \N \N 329185 0.99900 \N \N \N (436.31766, 80681.43)(437.3185, 22602.893)(474.2568, 2006.7988)(458.29395, 153.86)(459.27856, 342.75) C9 H19 N O 380332 157761 378453 1123032 1096278 1088345 558709 489441 461762 289279 259679 414971 598848 627202 352912 158328 163133 179534 129290 170108 122590 125291 120565 174164 180178 187616 120697 170103 124332 181801 195487 163387 166406 166268 179864 155149 141898 153392 663474 197302 193701 194680 1.01500 \N \N \N (316.31903, 8475.688)(317.319, 2191.2188)(158.15373, 40878.676)(159.15593, 4171.4893)(160.15544, 332.96164)(180.13562, 7458.2417)(181.13568, 954.7384) MG(16:0/0:0/0:0)[rac] 531356 223219 528521 1050801 1031852 1043334 365079 365491 385576 481813 452923 480086 531732 511397 296562 109787 114884 127649 356365 461218 110187 109310 109146 324541 \N 322906 190829 \N 195273 1478065 1602752 302361 171056 170077 173691 171251 \N 183379 408076 157218 146806 149619 2.27301 \N \N LMGL01010001 (683.542, 5945.2188)(684.5453, 2503.9314)(685.5443, 649.3697)(686.53973, 565.91003)(331.28363, 17312.281)(332.28793, 3903.8386)(333.2837, 915.76825)(313.27115, 2162.344)(314.27646, 436.30447)(371.2472, 310.057)(348.3105, 8124.23)(349.30963, 1926.3313)(350.305, 249.97214)(353.26584, 31875.785)(354.2698, 6749.262)(355.27057, 1315.5381) MG(0:0/16:0/0:0) 530869 225032 531094 1047134 1015346 1024727 377377 372880 391345 475244 482055 488412 535407 497408 296012 109888 121640 130683 359109 \N 112783 107756 111892 320622 322938 321954 189900 245817 198216 1467403 1578072 304302 172681 172763 171938 174302 158552 180941 422405 155151 146327 145158 2.27301 HMDB11533 \N \N (683.5421, 5652.4106)(684.5455, 2380.1682)(685.54443, 616.88293)(686.5326, 24.41)(331.28366, 16492.55)(332.28815, 3718.6177)(333.28394, 880.3607)(313.27112, 2068.9988)(314.2759, 417.56363)(315.27243, 394.2241)(369.29565, 14308.695)(348.3107, 7829.212)(349.30972, 1852.9186)(350.3043, 235.79451)(353.2658, 30396.803)(354.2698, 6444.238)(355.27057, 1249.5552) C23 H49 N 387605 155723 406272 847186 827755 1637 455125 \N 477053 560312 \N \N \N 1326237 707869 177456 181487 191810 143056 79487 140494 140326 137651 94303 96011 93602 299055 362873 302555 238025 258829 313701 205977 205411 217769 187430 180061 196351 173832 195321 193729 192278 3.54101 \N \N \N (340.3933, 31537.9)(341.39642, 7983.965)(342.39758, 1051.2925)(343.39697, 193.89) Nonyl octanoate 650133 313990 653636 704223 706440 708410 602561 610107 602315 515063 525047 518608 598425 581314 353563 331586 341413 367790 520456 599993 298604 306520 301036 341862 335931 326071 408358 477510 393628 235866 251972 248113 324182 319310 321618 265767 259203 285283 650481 353863 342010 325711 3.19101 HMDB34131 \N \N (541.5166, 315.04007)(542.51807, 125.759384)(271.2639, 31126.547)(272.26697, 5862.2344)(273.26813, 745.9551)(253.25316, 13808.767)(254.25607, 2709.1306)(255.25288, 257.0718)(288.2901, 6992.876)(289.29236, 1419.5326)(290.28595, 179.3715)(293.24536, 11505.977)(294.2479, 2215.9836)(295.24548, 294.99948) C50 H22 Cl3 N11 O27 P4 S \N \N 49223 1770061 1770093 1765450 19959 \N \N 227511 241769 230067 227916 210786 89198 \N \N \N \N \N \N \N \N \N \N 47826 \N 3149 \N \N \N 52218 \N \N \N 20980 \N \N \N \N \N \N 5.71799 \N \N \N (734.797, 1386.525)(735.3097, 231.84)(735.8032, 477.975)(756.7842, 3592.809)(757.293, 493.35214)(1468.9939, 1612.804)(1469.8496, 2672.0303)(1470.6201, 1512.68) SM(d18:0/16:1(9Z)) 8619 11610 28811 8192401 70285 53650 44452 41172 44468 57432 56520 60960 146761 142702 79750 91657 195950 125470 298185 346112 169239 158278 161234 219367 227769 210211 165803 226760 157537 160332 157966 174380 93630 183286 112737 182073 113495 207498 450593 161849 152514 140390 5.01400 HMDB13464 C00550 \N (1406.1395, 10929.47)(1407.1431, 9788.25)(1408.1449, 4382.03)(1409.147, 1447.35)(1410.1469, 421.15)(1411.1501, 104.34)(352.2868, 377.37708)(352.7897, 750.4167)(353.293, 509.08)(703.57404, 20710.969)(704.5737, 9475.358)(705.57117, 2487.09)(706.5604, 887.04877)(707.5646, 855.72504)(343.28522, 352.88458)(343.7869, 1557.32)(344.2886, 579.93)(741.5268, 968.42395)(742.5285, 397.25568)(743.53516, 793.1449)(725.5551, 5768.9253)(726.5506, 2734.5745)(727.5454, 769.521)(728.5643, 752.3633) PC(14:0/18:1(9Z)) \N 226981 \N \N \N \N \N \N \N \N \N \N \N \N 1047873 1.80E+07 1.83E+07 1.95E+07 3.62E+07 4.11E+07 1.60E+07 1.62E+07 1.59E+07 1.75E+07 1.75E+07 1.71E+07 2.85E+07 3.29E+07 2.86E+07 1.57E+07 1.71E+07 1.68E+07 1.73E+07 1.72E+07 1.76E+07 1.53E+07 1.50E+07 1.60E+07 3.80E+07 1.68E+07 1.66E+07 1.65E+07 5.48999 HMDB07873 C00157 \N (1464.1017, 40263.273)(1465.105, 36327.93)(1466.1068, 16854.79)(1467.1077, 5582.2754)(1468.1049, 1660.8132)(1469.0964, 1137.8063)(1486.0826, 13097.17)(1487.0859, 12817.289)(1488.0914, 7842.9717)(1489.0963, 3808.0286)(732.5558, 496074.2)(733.55884, 225780.31)(734.5609, 55627.58)(735.56256, 10449.102)(736.5638, 2440.3884)(754.5372, 164309.72)(755.53986, 71108.2)(756.5435, 18495.791)(757.54706, 4131.1694) 2,5-Dihydro-2,4,5-trimethyloxazole 604000 383259 630726 1157417 1116831 1206494 429399 419411 419461 273608 276265 241938 927958 836500 675578 518255 528419 595180 1767665 2515832 312701 329777 312921 521193 567516 557200 888311 1320227 945422 916962 989887 891094 628146 636327 688014 886460 856080 877161 2331921 547408 552639 535453 0.51500 HMDB31199 \N \N (227.17232, 3615.4905)(228.17343, 567.586)(249.1572, 7075.508)(250.15912, 1100.3346)(251.15791, 134.385)(114.09168, 121328.61)(115.09408, 8719.476)(116.098755, 977.6325)(152.04753, 295.78598)(136.07263, 28462.396)(137.07458, 4406.9478)(138.07864, 939.9147) C37 H81 N6 O3 P S2 \N \N \N 1453190 1428044 1395999 \N \N \N 55357 \N 50647 73428 73900 \N 197022 216844 240764 234182 232841 209068 213433 180681 222727 229774 218089 288751 287521 281125 203556 215413 222586 212426 206763 197129 173927 205716 190129 246948 211536 213338 213516 6.16398 \N \N \N (1504.1206, 3169.211)(1505.1212, 1232.6902)(1526.1038, 1020.9297)(1527.0876, 451.49457)(1528.0931, 849.51245)(1529.0973, 647.25336)(752.55316, 10695.908)(753.56055, 22010.902)(754.56464, 7167.1694)(755.5698, 4076.0867)(790.5449, 3130.6187)(791.54517, 1575.8348)(774.53595, 6994.8296)(775.5382, 3190.5464)(776.5578, 4671.3506)(777.5579, 2649.6033) C9 H20 O2 P2 458436 441033 354767 777324 748302 807816 779956 795457 788154 285679 895177 651612 792205 794650 429785 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.36300 \N \N \N (223.1015, 2744.6204)(224.1068, 422.82)(205.08855, 106363.87)(261.04654, 4062.1162)(245.08727, 491.1245) Esi+ 0.38400036 826319 350025 \N \N \N \N \N \N 740706 \N \N 827463 \N 542374 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 0.38400 \N \N \N (236.3728, 119579.92)(236.87793, 2161.5122)(237.37415, 17480.078) C45 H70 Cl N19 O14 P2 S4 654934 311549 660802 \N 472389 \N \N 679875 674654 801425 792939 811217 783833 \N \N 17695 \N 20633 98847 \N 27987 27686 31455 14581 \N \N \N 43600 41728 \N \N 62112 23981 26228 27610 21757 18813 \N 41323 25635 \N 25317 6.18297 \N \N \N (663.6732, 22061.074)(664.1695, 2132.3364)(685.6582, 7184.805)(686.1638, 725.30066)(686.6623, 3346.6213)(1326.3469, 535.0764)(1344.2891, 5402.9287)(1344.4243, 340.43668) 2-Oxo-8-methylthiooctanoic acid 768354 \N 787130 \N \N 579240 534050 \N \N \N \N 689896 \N \N \N \N 1040 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.36301 \N C17224 \N (205.09045, 138633.11)(206.09334, 17734.766)(207.09602, 2499.4321) C45 H87 N O3 S3 141407 73110 158546 2767732 2021453 2782540 168097 139322 186334 288064 290000 292065 459220 383035 231000 48089 47278 57400 137903 189856 48789 37967 45624 51770 51668 56412 80241 95965 79811 37889 52199 52005 65827 53398 64982 67573 72903 55013 200045 42316 48805 57523 5.76399 \N \N \N (786.5896, 7086.381)(787.59503, 3560.6736)(788.5974, 2525.5999)(789.6015, 800.6982)(808.5822, 5162.266)(809.585, 2535.8755)(810.5924, 3850.7505)(811.60266, 3073.0317) TG(14:0/16:1(9Z)/14:0) (d5) 293067 120384 283883 1757495 1759006 1745903 996588 993047 993631 299121 310716 293104 273704 249902 148754 400528 404750 426134 60347 27069 136790 139452 137180 524132 511882 492149 83570 100109 85413 45577 49356 46665 164241 163789 164909 210707 207242 222291 248497 169303 165041 164271 8.29689 \N \N LMGL03010009 (776.6786, 45018.664)(777.68176, 22437.73)(778.685, 6137.768)(779.69073, 1332.629)(780.6947, 344.41818) Sphingosine Esi+ 1.4040009 \N \N \N 776775 653515 682094 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2733 \N \N \N \N \N \N 1.40400 HMDB00252 C00319 \N (621.55096, 180.0)(300.2865, 683.48)(301.287, 237.5)(302.2786, 63.79)(282.27887, 26035.408)(283.28183, 7152.987)(322.27222, 5044.793)(323.26584, 1035.32) PG(16:0/20:4(5Z,8Z,11Z,14Z)) 220577 82202 216795 2322130 2331897 2342778 103119 101385 106228 681483 681284 672428 423083 447361 230119 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7.34295 HMDB10580 \N \N (1542.0186, 148.83333)(1543.0219, 117.85999)(1564.0004, 206.97667)(1565.0049, 205.21667)(1566.0101, 117.41333)(771.51447, 9516.357)(772.51843, 4250.984)(773.5231, 1372.3993)(774.53625, 399.71387)(809.4786, 212.78818)(810.4922, 100.60667)(811.49786, 45.506668)(793.49927, 6165.067)(794.503, 2767.7205)(795.5092, 916.63873) C37 H73 N14 S Esi+ 6.34696 \N \N \N 773552 684058 772317 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.34696 \N \N \N (1530.151, 880.6667)(746.5932, 31163.053)(747.5965, 13989.407)(748.5952, 4845.437)(768.5742, 15001.28)(769.57367, 7013.297)(770.5779, 3095.4365) PC(18:1(9Z)/18:3(9Z,12Z,15Z)) 106993 29177 97490 3163136 3163368 3147391 88966 77828 107361 230360 232958 218735 257093 245977 132097 1728864 1735256 1820624 2968528 2200637 1320128 1425605 1333709 1528452 1530909 1445857 2455753 2726689 2394302 1420895 1533284 1510111 1680814 1681439 1705372 1738673 1723206 1816970 3319946 1524939 1471536 1409939 5.43799 HMDB08107 C00157 \N (1564.1158, 862.1908)(1565.1206, 753.48395)(1566.1293, 1484.1989)(1567.1292, 727.575)(782.56824, 47599.145)(783.57196, 21361.346)(784.5757, 6137.073)(785.5724, 1726.1471)(786.57056, 82.13)(820.536, 481.27023)(821.5327, 368.6929)(822.5232, 10020.76)(804.5509, 11728.467)(805.5544, 5774.971)(806.56177, 3111.616)(807.55927, 190.29398) N-Cyclohexanecarbonylpentadecylamine 2381459 902781 2432180 \N 8967 8405 1075714 1072309 1103533 426295 425593 425089 193845 195061 99286 246594 247920 290539 2047155 2654071 1215800 1249501 1215522 59578 63107 3982449 85393 110959 76801 67347 5250472 42752 1403897 1423949 1453659 73953 80600 86901 1525888 32420 34399 2166714 3.86801 \N \N \N (675.67535, 6698.096)(676.6784, 3712.6191)(677.6818, 1029.4667)(697.65735, 10790.991)(698.6606, 5416.5776)(699.6638, 1475.7507)(700.665, 353.0426)(338.34155, 97760.44)(339.34427, 24588.479)(340.34903, 3599.488)(341.3494, 592.74536)(376.29922, 1190.6685)(377.30045, 454.01566)(355.36203, 441.49503)(356.3623, 136.09799)(360.32343, 32887.074)(361.32593, 8052.2627)(362.32632, 1232.9203)(363.32645, 293.45856) PC(22:4(7Z,10Z,13Z,16Z)/P-16:0) \N \N \N 1082848 954242 1065557 \N \N \N \N \N \N \N \N 6212 \N \N \N \N 649 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.68299 HMDB08652 C00157 \N (794.6045, 28362.848)(795.6061, 14307.188)(796.60803, 4227.235)(797.60297, 1164.4467)(816.5869, 6646.1426)(817.58826, 3522.8726) 2-Hydroxy-6-pentadecylbenzoic acid 894422 482873 864603 \N \N \N 843491 849050 835518 727036 793604 785406 773334 753113 \N 672435 698240 703750 1000061 1099531 565968 568027 567958 632211 625513 607036 757318 857386 761737 536677 564725 565197 669093 679756 650618 568231 537858 603829 1202320 668500 634591 599383 1.03000 HMDB29683 C10759 \N (175.14435, 500.4505)(349.27054, 61882.105)(350.27612, 16022.63)(351.2813, 13465.033)(387.23218, 832.36914)(371.25223, 43688.363)(372.2524, 19323.572)(373.2604, 7264.49) 12-Hydroxydodecanoic acid 968318 434141 981378 701548 678361 712650 989166 1014045 1039703 841256 778249 825187 655311 635932 490033 523579 514567 547324 899937 1089965 334158 340043 327321 449140 431536 409104 555699 648509 528951 856160 888223 938296 408469 441295 415811 549043 510332 571428 1162850 492351 486876 441809 1.11900 HMDB02059 C08317 \N (472.15802, 545.763)(472.41016, 289.1656)(473.28387, 473.7019)(217.17839, 6152.39)(218.17836, 779.46783)(219.17401, 348.97504)(199.1689, 10040.7705)(200.1801, 3205.28)(201.1782, 623.66)(255.19197, 4744.0728)(256.19437, 785.2267)(239.16148, 55318.613)(240.1649, 7355.6294)(241.16733, 2457.3093) PC(18:1(9Z)/18:3(9Z,12Z,15Z)) Esi+ 5.83397 212466 78236 232712 2533029 2574220 2527720 165881 188621 190452 461283 521859 459204 647750 622816 332615 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.83397 HMDB08107 C00157 \N (1564.1295, 528.62)(782.56696, 34296.934)(783.57, 15852.073)(784.5741, 4490.9966)(785.57776, 1142.65)(806.5631, 365.926) Piperidine Esi+ 0.6869964 433302 4365154 532741 \N \N \N 438738 335066 394252 27865 18355 44232 217843 216279 2620509 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 0.68700 HMDB34301 C01746 \N (86.096954, 158582.88)(87.09791, 11407.3125) MG(18:0/0:0/0:0) Esi+ 2.9310145 1223344 \N 1224722 113446 103107 108913 1978941 1992133 2075141 29569 32279 34098 1195394 1182300 3747 266596 271690 300495 45906 69908 272510 274872 270902 758453 740758 \N 445694 564393 2822 3192295 23533 \N 379794 387138 389824 389086 366398 4639 6190 \N 343431 \N 2.93101 HMDB11131 \N \N (739.60394, 11525.613)(740.6066, 5627.605)(359.31604, 21804.05)(360.3197, 5290.4897)(341.3025, 2853.7822)(342.31012, 729.7885)(376.34033, 11022.877)(381.29678, 42536.477)(382.29898, 9716.877)(383.30057, 1674.2894) C41 H85 N 891981 308036 885202 1962911 2009910 1977738 396025 389351 404538 791661 777411 761243 546689 563885 254956 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7.85894 \N \N \N (592.6751, 64386.004)(593.6781, 28480.186)(594.68024, 6241.269) C19 H41 N 499498 196524 507671 1093440 1071801 1093783 710608 714522 719414 699865 700800 688923 1727606 1695271 914485 429514 437799 481928 1352214 773473 331149 334069 329709 254872 265980 258676 827774 1098808 843433 548663 602845 740142 544823 551398 582584 435945 417095 447554 924113 427545 416601 413600 2.07901 \N \N \N (284.33105, 90733.3)(285.33392, 18440.086)(286.3352, 1922.9982)(287.3369, 148.9457) C19 H41 N Esi+ 2.0790062 499472 196524 507605 1093440 1071801 1093783 710608 714780 719414 699743 700800 688923 1727606 1695271 914485 429514 437799 482026 1353945 773473 331149 334069 329709 254872 266197 258676 827774 1098808 843433 548663 602845 740142 545245 551398 582584 436175 417095 447704 925823 427545 416601 413600 2.07901 \N \N \N (284.33105, 90733.3)(285.33392, 18440.086)(286.3352, 1922.9982) C32 H63 N20 O 190544 74872 177933 3117854 3141394 3141012 143149 156560 160689 405663 413680 444340 588936 599790 311975 29674 22552 26932 45728 55182 58610 50561 35999 74548 18109 65111 72558 51798 41036 52089 59622 30854 17807 66373 41495 36903 32992 34007 80335 46916 32384 36988 5.90898 \N \N \N (744.55365, 3991.6265)(745.5552, 1569.2797)(746.5674, 5830.882)(747.5689, 2729.859)(761.58405, 21428.97)(762.5839, 6388.694)(766.53894, 2567.827)(767.54126, 1343.8778)(768.5542, 2110.7102)(769.5565, 1056.55)(770.5621, 548.68)(771.56836, 212.60834) C17 Sphinganine \N \N \N 931310 879012 1052847 1171809 913506 863125 806886 821455 745168 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.09099 \N \N LMSP01040003 (288.28995, 217985.1)(289.29202, 39572.9)(290.29184, 5015.1587)(310.27063, 11419.588)(311.26938, 2264.1877)(312.27408, 1586.5232) C28 H59 N Esi+ 2.3060067 793179 293239 798886 2142107 2136069 2131373 283190 316367 286805 996626 1017015 996238 497280 510528 650228 722578 742954 854041 2174905 3013178 634365 635136 634205 732820 744791 745042 1266357 1789116 1324492 641085 693807 650159 802328 807880 873520 719636 696858 739859 3383314 748371 746463 745777 2.30601 \N \N \N (410.47205, 112502.27)(411.47498, 33664.355)(412.47763, 4965.839) Phosphoric acid Esi+ 1.3200029 1032001 \N 850342 1718410 \N 1676489 \N 616802 548089 578768 648153 672792 1010887 978672 \N 465195 \N \N 1031264 \N \N \N \N \N 455439 \N 590367 856849 618296 1045595 \N \N \N \N 483346 767558 \N \N \N \N \N 460505 1.32000 HMDB02142 C00009 \N (98.98553, 163995.08)(99.98835, 439.44186)(100.989586, 1411.2477)(80.97496, 21293.895) C37 H73 N14 S \N \N \N 930226 965582 930607 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.33896 \N \N \N (1530.1503, 860.91)(746.5931, 31126.11)(747.59644, 13944.88)(748.5948, 4971.0396)(768.574, 14878.88)(769.57355, 7008.56)(770.5783, 3182.093) C28 H59 N 506988 293239 797297 2142107 2136069 2131397 515216 481220 805072 995450 1016042 995990 792972 739153 650211 722474 742954 854041 2174768 3013178 634032 635136 634205 732820 744791 744939 1266357 1789116 1324492 641085 693807 650159 802328 807880 873520 719527 696702 739859 3383462 748371 746463 745777 2.30601 \N \N \N (410.4721, 117089.21)(411.47498, 35005.63)(412.4779, 5201.4565)(413.47913, 538.72) C24 H48 N4 O7 P2 1402235 270780 1355713 1573024 1622549 1468725 740426 767658 738988 881835 919076 908829 1026896 1055098 287216 273032 287175 340231 769738 1039036 137467 137829 142127 243040 246881 257256 417714 610632 438575 687758 799103 597026 288388 286689 312926 379268 373417 402951 1398779 274927 265481 262575 1.33700 \N \N \N (567.3073, 102112.31)(568.3108, 30426.209)(569.3144, 6248.5415)(570.3156, 1266.2277) 9,10-DHOME 1237670 324500 1228709 972969 966173 966921 1125581 1136959 1152412 1094015 1128613 1100308 1120906 1039070 586164 340042 364843 415501 959456 1314548 260902 268050 266145 297655 294613 290195 529495 708074 522660 313250 343293 319870 392856 387505 406885 276508 264942 295383 1656037 361992 345643 348004 2.04601 HMDB04704 C14828 \N (651.4792, 2572.7146)(652.48267, 1031.1438)(653.4785, 298.67322)(654.48395, 101.645836)(315.25275, 20998.996)(316.25586, 4234.3706)(317.2564, 848.34)(354.409, 34780.734)(355.4119, 9284.643)(332.27872, 11007.712)(333.28296, 2720.6108)(334.2841, 591.3123)(337.2347, 45800.81)(338.23785, 9036.942)(339.2405, 1806.527) C39 H81 N 1402821 479801 1361009 1414323 1426369 1410464 579546 577610 592474 1332679 1354426 1353247 969384 956595 475035 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7.29695 \N \N \N (564.64417, 78224.79)(565.6471, 32707.684)(566.6491, 6779.6724)(567.6467, 1062.858) C20 H42 O5 835068 314903 844708 1491529 1498944 1493079 1027705 1043843 1050863 1452862 1478751 1448269 985185 986765 502720 879546 912589 1022217 2326187 3132473 689589 690737 688968 779192 802357 792210 1115042 1507615 1137942 1316404 1448548 1357073 741919 747181 807023 707104 676457 728554 2016516 883151 861458 859753 1.75101 \N \N \N (363.31, 29975.312)(364.31763, 7523.5938)(365.3164, 1277.8885)(366.31726, 114.96001)(401.26578, 1116.8574)(402.26773, 334.65146)(403.26062, 420.30087)(380.33694, 49613.98)(381.33984, 11050.459)(382.34116, 1813.7091)(383.33994, 210.83429)(385.29285, 150186.17)(386.29575, 31967.352)(387.29733, 5060.8413)(388.29614, 751.4775) N-Cyclohexanecarbonylpentadecylamine Esi+ 3.8680077 2429040 925840 2483126 2247943 2232896 2224940 1117643 \N 7116 473637 453913 456025 212347 205374 109011 279894 277602 327134 2167529 2790462 1306547 1351273 1303503 79765 76268 75944 4917030 123036 95765 73721 5206440 2992609 1512784 23847 1544184 80785 96388 99701 1619360 43715 42863 37698 3.86801 \N \N \N (338.34164, 106323.41)(339.34424, 26067.375)(340.35043, 3940.1501)(377.30222, 638.473)(360.32336, 35083.746)(361.32556, 8393.244) 5-Decanoyl-2-nonylpyridine 572247 229109 576269 472273 478516 471918 274567 263691 289625 2883728 2961667 2914925 1731875 1646195 971616 2004374 2094428 2174596 444077 550690 273520 281711 278800 867233 844494 842310 1030984 1224345 999630 978785 1050437 623006 323206 323575 316037 953738 911965 1028207 5747711 512777 485505 475269 3.72901 HMDB35516 \N \N (360.32388, 152480.03)(361.32672, 36224.344)(362.32935, 4611.0425)(363.32773, 580.382)(398.39087, 1412.9937)(399.38672, 496.3148)(382.3005, 116.82864)(383.29465, 46.142723) C38 H82 N7 S5 \N \N \N 1138051 1230254 1202918 \N \N \N \N \N \N \N \N \N 45307 36971 56416 195193 176364 \N \N 23353 \N 31775 \N 124187 99093 85934 \N 56385 54065 46257 44315 44636 43470 \N \N 166404 \N 44660 50043 6.95196 \N \N \N (399.2497, 667.66)(797.53064, 1763.0602)(798.5316, 914.2646)(799.52466, 1051.1082)(819.51245, 2509.3127)(820.51666, 1244.0314)(821.5097, 1104.9103) C5 H11 Cl N O16 P3 \N \N \N 371 \N \N 1761672 1880667 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 0.39100 \N \N \N (235.45557, 214891.61)(235.95708, 3440.2432)(236.46217, 63326.5) PC(14:0/20:3(5Z,8Z,11Z)) \N \N \N 1447709 1180742 1400501 \N \N \N \N \N \N \N \N \N 260049 335084 295982 680232 988205 181494 156298 173379 231972 225292 31287 423956 573568 420575 230077 243821 296676 157100 59660 318380 82748 226062 245070 887918 266771 267332 265446 5.18700 HMDB07881 C00157 \N (756.5526, 15446.245)(757.55597, 7056.9814)(758.5601, 2311.6306)(759.55707, 569.3333)(794.526, 235.80925)(795.5153, 248.48)(778.73694, 12640.947)(779.73944, 5950.976)(780.5462, 1745.7407)(781.54675, 2146.56) Tridihexethyl 1432683 582952 1471015 1510622 1509463 1501711 1309025 1329648 1340580 1631183 1680419 1643453 1578798 1575742 825020 880441 917101 1009371 2538759 3309511 1008786 1018379 1021091 903923 906078 895138 1443674 1874058 1440237 1352486 1454086 1383003 1199448 1223340 1261287 902639 882965 942989 3697780 1291630 1260241 1244582 1.79401 HMDB14648 C07861 \N (319.28394, 36678.793)(320.2878, 7785.744)(321.27988, 1166.3771)(322.27652, 125.87001)(357.24057, 2056.9885)(358.24393, 522.52405)(359.23257, 317.85477)(336.31088, 48084.727)(337.31372, 9778.643)(338.31393, 1493.3146)(341.26663, 197219.83)(342.2695, 37796.355)(343.2719, 5231.091)(344.2682, 711.19415) Ceramide (d18:1/18:0) Esi+ 6.327973 3326 1059084 2959 5943823 \N 5952120 10060 6361230 5806 3005 4053 3137 2433 \N 1418443 602717 596312 598628 390189 111513 412955 426039 398897 591153 570784 531412 475103 491476 464262 287748 309904 301244 486723 485537 473947 482520 469954 526926 949426 480747 462053 458012 6.32797 HMDB04950 C00195 \N (566.55096, 49633.723)(567.55316, 19728.902)(588.5317, 65673.11) Esi+ 6.5419617 95656 32777 99994 4007851 4051963 4002418 3647654 3617227 3689164 145815 150538 149017 116356 110132 62284 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.54196 \N \N \N (536.61273, 124749.125)(537.6158, 49669.54)(538.6163, 9551.575) C54 H32 Cl N30 O17 P4 \N \N \N 1742440 1704952 1741239 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.49397 \N \N \N (1532.128, 1984.1732)(1533.1332, 1758.5166)(1534.123, 1396.5634)(1535.1104, 880.445)(1554.106, 580.49335)(1555.105, 481.79663) PG(16:0/16:0) 1847731 1091533 1822432 1592868 1595661 1625320 1928233 1900229 1905675 2177843 2140005 2106417 2067950 2063958 1601233 148064 150402 166060 471287 603317 200708 197532 215307 122683 138665 145763 265312 289232 262131 331493 369415 336547 191657 189814 207295 177158 168010 166422 278382 179400 187021 186761 6.18398 HMDB10570 \N \N (1446.0078, 594.64166)(723.5191, 71627.69)(724.51904, 29577.666)(725.5206, 7497.21) C41 H65 N6 P2 2163721 1521890 2169941 1586868 1570309 1612481 2183449 2169280 2147832 2313370 2389636 2320650 2374861 2309922 2014919 210821 221775 245969 600286 701783 306444 303200 345391 186344 201093 213126 354922 367927 354145 509630 547325 505779 281931 284313 297279 273653 249544 246508 324479 265539 283096 284987 6.18498 \N \N \N (1445.9528, 145.48625)(704.4794, 1251.6741)(705.479, 762.48694)(721.50616, 48788.418)(726.4632, 63156.934)(727.4658, 30102.934)(728.47595, 7820.584)(729.4838, 1897.7788)(730.48145, 453.3821) 2-Oxo-4-methylthiobutanoic acid Esi+ 1.3629985 2611798 \N 2819144 1661253 1406373 1936917 1936340 \N 2023439 2392031 \N 2329645 \N 2099707 \N \N \N \N \N \N \N 90266 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.36300 HMDB01553 C01180 \N (149.02776, 543133.9)(150.0307, 46258.08)(151.03255, 5598.49) C19 H35 Cl N4 S 2456198 674078 2439533 \N \N 805082 2223763 2204867 2146880 3499729 3555672 3428749 2767941 2600698 1269049 315888 339683 370212 3901564 4800947 822597 831688 813433 393325 \N 365834 1962975 2365657 1889507 1219521 1330126 1249046 777368 758767 761736 668591 \N 738512 \N 981821 \N 878872 1.00300 \N \N \N (773.49536, 261444.0)(774.4979, 126094.09)(194.18097, 570.6994)(194.61302, 137.98268)(195.11635, 370.69467)(387.23306, 847.63995)(388.2363, 282.30215)(389.2341, 545.575)(390.23846, 222.51498)(369.23212, 1248.2812)(370.22678, 114.57)(371.23013, 290.31665)(404.273, 256.14243)(409.1687, 1093.2668) PE(14:0/16:0) Esi+ 5.098997 1419252 678950 1393481 2168101 2165651 2158287 4660693 4668468 4578040 2491802 2590372 2505216 1381960 1354854 923610 2179790 2250984 2271634 1155271 683309 1213248 1236745 1227914 2012233 1981595 1847988 1156868 1231049 1134509 826271 857446 891048 1284875 1307248 1198419 1689546 1608624 1842479 1408145 1283495 1253544 1181534 5.09900 HMDB08824 C00350 \N (1327.9736, 4292.5825)(1328.9768, 3391.8308)(1329.9795, 1443.1486)(1330.9823, 471.45737)(1349.955, 2205.2363)(1350.9585, 1751.956)(1351.9615, 749.08136)(664.4921, 127206.266)(665.4947, 47729.023)(666.4972, 10644.932)(686.473, 33004.03) Nonadeca-10(Z)-enoic acid Esi+ 3.4250078 3121502 43933 3149446 3603170 3551926 144139 2851486 2842526 2947104 2498736 2528654 2479666 2936855 2892748 58590 58207 62621 65443 123647 158245 49389 47425 50698 57773 56488 57477 78492 93296 76766 35077 41620 36122 50967 54899 57488 41030 41386 46271 237251 61085 59188 61082 3.42501 HMDB13622 C00174 \N (593.5475, 40920.43)(594.5515, 27332.55)(297.27808, 43941.39)(298.28256, 8719.921)(299.28384, 1238.8883)(279.26596, 5391.506)(280.26666, 1199.6852)(314.30597, 16265.552)(315.3027, 4101.3457)(319.2594, 22620.404)(320.2626, 4687.129)(321.2592, 704.2505) C40 H65 N5 O3 P2 2577150 1730239 2509704 1839589 1852023 1846555 2561546 2502443 2543006 2669783 2730595 2646953 2711716 2663751 2273526 329573 337903 339342 919311 1023445 438952 434579 470195 298661 295044 289555 572086 526309 541199 708868 756137 726359 443984 444097 415050 374796 360059 391209 491008 417415 410668 391308 6.18498 \N \N \N (726.4632, 65643.29)(727.46594, 31266.703)(728.4762, 7962.599)(729.48346, 1960.0676)(730.48126, 504.31)(743.4794, 51857.137)(744.4824, 26183.13) PE(14:0/16:0) 1505843 727152 1477388 2234415 2235558 2259043 4893092 4892474 4808857 2628220 2731419 2640048 1460990 1423289 980698 2327052 2403010 2421368 1231057 728408 1303866 1328497 1320708 2148846 2118894 1972355 1232268 1308719 1209030 883398 916435 953361 1373091 1396333 1279292 1802519 1722009 1968371 1487689 1373009 1342456 1262165 5.09900 HMDB08824 C00350 \N (1327.9736, 4308.999)(1328.9768, 3405.2756)(1329.9795, 1449.2642)(1330.9823, 473.4225)(1331.9822, 143.4318)(1349.955, 2213.4507)(1350.9585, 1758.7346)(1351.9615, 752.0911)(1352.9636, 255.24113)(1353.965, 97.774)(664.4921, 127688.13)(665.4947, 47906.95)(666.4972, 10685.846)(667.4979, 2004.869)(668.49475, 413.33728)(702.4489, 507.9726)(703.44763, 299.0015)(686.473, 33193.844)(687.4762, 12646.554)(688.47894, 3011.302)(689.4757, 623.25867) C18 H33 N3 O4 P \N \N \N \N \N \N \N 2203232 2154839 \N \N 3442040 \N \N \N \N \N \N \N 1979 813675 829940 815129 402943 \N 2594 2299 \N \N \N \N 1849 1545 \N \N \N \N \N \N 982044 908687 2201 1.00840 \N \N \N (773.4952, 228384.22)(774.4978, 109197.47)(194.11777, 722.868)(194.61253, 192.62083)(387.2268, 767.1775)(388.23505, 145.58)(409.16922, 1002.7729) 1,26-Hexacosanediol diferulate 2639290 1295846 2704063 839106 799190 852350 2433942 2369960 2461690 4732654 4758969 4641050 3631569 3499568 2295048 675697 694906 808614 6953489 8401797 1518633 1527324 1513798 758616 763427 780482 3387226 4352277 3421980 2327609 2551779 2319106 1383510 1390143 1472161 1339341 1261888 1359560 6452843 1655165 1645314 1671148 0.99900 HMDB30751 \N \N (376.26035, 412416.16)(751.5121, 86424.484)(752.51495, 41968.492)(753.5165, 10822.026)(754.51605, 2462.7456)(755.51074, 875.7051)(789.46735, 3239.3677)(790.47125, 1600.8279)(791.4669, 797.37164)(792.4711, 168.26286)(768.5387, 51272.957)(769.54114, 24434.516)(770.5414, 6719.0156)(771.5351, 1512.5001) Nonadeca-10(Z)-enoic acid 3121996 1140534 3149731 3601129 3552591 3459458 2851918 2842526 2947549 2499268 2527548 2479972 2936561 2892592 1403509 1399021 1432747 1588596 3095496 4116862 1217053 1229802 1216124 1366933 1362988 1342070 1803560 2427462 1848863 988091 1069087 1026062 1343882 1350741 1382164 1034935 986514 1116661 5308844 1481876 1446867 1430229 3.29801 HMDB13622 C00174 \N (593.5507, 70575.12)(594.5536, 28608.277)(595.55634, 6173.535)(596.5584, 1037.3038)(597.55585, 322.24167)(297.27878, 114977.48)(298.28192, 22998.11)(299.28464, 2977.1528)(300.28705, 554.785)(279.2676, 13811.62)(280.27066, 2989.7021)(281.26956, 441.21002)(314.30502, 31835.283)(315.30746, 7085.7715)(316.30267, 927.63873)(319.26065, 64189.613)(320.26382, 13135.204)(321.2639, 1769.4585)(322.26215, 212.82889) C35 H65 N4 O2 3351392 1874668 3257862 2506954 2541673 2476097 3192947 3216667 3082040 2756809 2826007 2769914 3060893 2940859 2193022 1682229 1736812 1743865 1218801 717446 1541182 1564637 1511159 1666155 1640583 1537903 1699088 1695945 1675574 1327252 1433004 1385841 1760173 1766470 1689227 1425481 1402398 1567970 788049 1807278 1713461 1640619 6.05298 \N \N \N (574.5181, 294599.66)(575.5211, 112054.25)(576.52325, 21824.182) C44 H70 N O4 P Esi+ 6.1859765 3371740 2701117 3330592 2557063 2591762 2558827 3195882 3347688 3072552 3390602 3491382 1036241 3407394 3450155 3136408 204147 207091 197005 389103 425617 267835 263600 273986 199500 191204 182211 344803 277883 299959 351597 379229 377102 259627 260196 242525 225655 216392 240725 242942 258542 245664 238175 6.18598 \N \N \N (708.5119, 85390.664)(709.5148, 40374.387)(710.51746, 10019.783)(711.51794, 1972.721)(730.50397, 297.1106) C44 H70 N O4 P 3368899 2686877 3325014 2580570 2615215 2590606 3194239 3319145 3073557 3430634 3501994 3386054 3477472 3423216 2349524 197162 196050 188200 376232 406227 265181 256318 267880 195120 180279 173382 337551 271838 294415 340402 371587 364987 253538 256532 237849 223243 204628 236003 239247 246933 238448 233094 6.18598 \N \N \N (708.5119, 84714.54)(709.5148, 40037.156)(710.51746, 9927.736)(711.518, 1952.6055)(712.5128, 361.46243)(713.53564, 141.705)(730.56104, 336.3594)(731.55914, 296.222) PE(14:0/20:0) 1189824 499287 1211458 8090489 8208452 \N \N \N \N \N \N \N \N 2164269 1128788 692259 692043 645287 102444 \N 619982 634594 588303 729510 695852 647370 638639 588157 628249 382875 398324 400668 592765 585758 558375 562704 544731 627868 286553 587675 551242 538436 6.34097 HMDB08833 C00350 \N (1440.0912, 2892.5833)(1441.0924, 2517.5237)(1442.0911, 1563.1649)(1443.1036, 1906.1182)(1444.1006, 829.31)(1445.085, 535.845)(1478.0977, 1063.2058)(1462.0782, 3277.1125)(1463.0806, 3006.1472)(1464.0829, 1347.1814)(1465.0785, 573.4159)(1466.0914, 791.113)(720.5539, 62493.414)(721.5558, 28893.117)(722.55475, 10096.94)(723.54614, 785.6575)(758.51855, 1742.5986)(742.5358, 42729.05)(743.53705, 18835.11)(744.54193, 4575.9556)(745.5247, 7968.97) Piperidine Esi+ 0.48399675 4705782 4365154 4777905 \N \N \N 4374142 4068201 3945737 5244317 5114378 5002900 2740081 2627882 2629626 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 0.48400 HMDB34301 C01746 \N (86.097374, 623817.0)(87.10001, 38508.207)(88.101, 1073.38) C44 H86 N2 O2 1795450 653414 1835030 1652466 1639348 1633024 788790 788287 796933 1.41E+07 1.44E+07 1.41E+07 6826273 6594034 3379057 9221170 9494015 1.05E+07 1575780 2111638 935488 965324 931202 3138084 3108936 3080465 3739488 4950353 3774934 3825806 4199229 2264083 1086962 1096365 1133303 3549136 3458027 3711637 4.02E+07 1728239 1678306 1682326 3.72901 \N \N \N (675.67615, 110371.95)(676.6793, 56809.28)(677.6824, 14457.176)(678.6846, 2880.338)(697.6581, 55390.023)(698.66125, 26768.574)(699.664, 6497.8354)(700.6661, 1183.5745)(701.6614, 354.815) (3xi,6E)-1,7-Diphenyl-6-hepten-3-ol 5785398 2207919 5773873 9334270 9345620 9357159 2856715 2867058 2895162 3491485 3529353 3438854 4752741 4633444 2399723 2568651 2646501 2927202 6129935 8425375 1254363 1266893 1282144 2536274 2642100 2624912 3500305 4824050 3665249 5937513 6565652 5837550 2556963 2579998 2800769 4168698 4033737 4205063 1.10E+07 2506128 2447746 2480061 1.31100 HMDB30146 \N \N (533.3384, 62230.68)(534.34125, 16151.286)(535.3404, 3659.3933)(536.3454, 771.7819)(571.3097, 653.575)(555.3202, 141897.52)(556.323, 36735.242)(557.327, 7057.6978)(558.3317, 1329.1244)(559.33545, 119.956665)(267.17368, 454717.8)(268.17642, 59342.81)(269.181, 7708.82)(270.18262, 843.1891)(305.13318, 2999.8716)(306.1318, 672.804)(307.13586, 802.263)(289.1555, 215347.62)(290.15848, 27381.629)(291.16153, 3583.9963) Esi+ 6.6709604 7936475 2915724 7915401 4007851 4051963 4002418 3649511 3617227 3684335 8539184 8547342 8473655 6822350 6713328 3441316 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.67096 \N \N \N (536.61395, 419545.22)(537.6169, 171550.42)(538.6192, 32650.06)(539.6217, 4456.742)(540.62213, 773.78796) Lidocaine 5841716 2.95E+07 6994293 150496 149783 190611 3773917 5712232 6773152 \N 5936549 \N 3814393 3493044 908231 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 0.67100 HMDB14426 C07073 \N (491.24765, 1885.5967)(492.25198, 727.26666)(493.25476, 210.06667)(235.18115, 655656.0)(236.18394, 109369.22)(237.18588, 9691.946)(217.10666, 2023.5239)(252.1769, 444.73557)(257.159, 4453.417)(258.16412, 869.0931) PC(18:0/16:0) Esi+ 6.454963 1256927 453839 1264606 1.71E+07 1.71E+07 1.65E+07 8001200 7796442 7970992 2937469 3028423 2933033 1863297 1855624 910065 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6.45496 HMDB08034 C00157 \N (1524.1901, 2765.7346)(1525.1948, 2658.601)(1526.1929, 1545.65)(1527.189, 797.9067)(1528.1755, 341.79803)(1562.1437, 363.7367)(1563.1455, 419.75)(762.6012, 116872.125)(763.6041, 53861.043)(764.60345, 13992.738)(765.5981, 2802.126)(766.59406, 923.5)(800.5572, 1469.9308)(801.5619, 796.0694)(802.5698, 976.9621)(784.5831, 87337.7)(785.58606, 39600.71)(786.58844, 10068.126)(787.5903, 2239.7341) PC(16:0/14:0) \N \N \N 6345203 5760118 6202232 \N \N \N \N \N \N \N \N \N 1.57E+07 1.60E+07 1.71E+07 2.75E+07 2.86E+07 1.34E+07 1.35E+07 1.31E+07 1.42E+07 1.41E+07 1.38E+07 2.06E+07 2.38E+07 2.06E+07 1.23E+07 1.34E+07 1.30E+07 1.43E+07 1.43E+07 1.47E+07 1.30E+07 1.26E+07 1.36E+07 2.90E+07 1.44E+07 1.41E+07 1.41E+07 5.34100 HMDB07965 C00157 \N (1412.0704, 41919.723)(1413.0737, 35923.035)(1414.0753, 15939.577)(1415.076, 5070.666)(1416.0748, 1415.5221)(1417.0667, 407.73105)(1434.0508, 11933.029)(1435.0544, 11096.096)(1436.0573, 4790.9673)(1437.0592, 1594.368)(706.54047, 529288.56)(707.5433, 228560.14)(708.54517, 54008.797)(709.54706, 9816.403)(710.54346, 1480.585)(744.52216, 4222.9478)(745.5123, 1449.4318)(746.5074, 728.8853)(728.5215, 157823.69)(729.52435, 64146.055)(730.52924, 18255.533) N-Palmitoylsphingosine 5528199 2377064 5439338 4261378 4364082 4195278 1.33E+07 1.33E+07 1.29E+07 6918203 7107310 6963316 4645146 4551096 2947021 3663779 3706460 3848926 2735416 1428322 2409853 2454267 2376354 3377199 3339962 3209212 2555333 2915826 2539928 1674543 1822516 1724565 2927332 2907147 2916817 2967522 2860608 3148571 4083472 2810679 2745804 2702947 5.76399 HMDB00790 \N \N (1076.0302, 772.30457)(1077.0334, 584.0753)(1078.0363, 245.53418)(1079.0385, 129.87201)(1113.9863, 402.8741)(1114.9895, 322.72968)(1115.9907, 140.95139)(1098.0143, 64244.113)(1099.017, 48900.637)(1100.0195, 18221.191)(1101.0221, 4789.2236)(1102.0244, 1118.7405)(1103.0245, 375.70844)(538.5199, 171574.31)(539.52295, 62823.594)(540.52545, 12099.298)(541.52765, 1870.9896)(542.5285, 260.85)(520.50854, 51078.23)(521.51166, 18640.91)(522.515, 3631.6975)(523.51624, 532.6282)(576.4725, 2456.3853)(577.47644, 968.6263)(578.47845, 427.13617)(560.50195, 151609.53)(561.5049, 55461.52)(562.50745, 10756.486)(563.50903, 1739.881)(564.5103, 217.69911) Ceramide (d18:1/18:0) 4052235 1657274 4033079 1.02E+07 1.01E+07 1.02E+07 1.08E+07 1.07E+07 1.06E+07 6201025 6330231 6111215 4041167 3780884 2197700 884850 871212 873166 \N 122230 598853 617881 569626 870951 831295 766748 662172 699031 659547 \N \N 405493 711087 690358 674094 698315 681550 772369 1416706 679945 667213 661820 6.32897 HMDB04950 C00195 \N (1132.0919, 1415.8)(1133.094, 1158.972)(1134.0983, 536.7185)(1135.0984, 197.35558)(1170.048, 590.3668)(1171.0475, 578.792)(1172.0477, 303.68536)(1154.0754, 47509.242)(1155.0734, 40017.78)(1156.0704, 15909.003)(1157.068, 4441.7)(1158.0691, 1182.4457)(1159.0643, 514.895)(566.55084, 116403.44)(567.55365, 45983.523)(568.55634, 9305.9375)(569.5585, 1455.9349)(570.5552, 176.86)(548.5396, 32570.8)(549.5421, 12995.753)(550.5445, 2707.3308)(551.5444, 503.23352)(604.5065, 2136.1545)(605.50665, 933.8861)(606.5057, 406.74185)(588.5331, 137532.16)(589.5328, 56586.844)(590.5311, 11641.399)(591.5274, 1940.1544)(592.5222, 197.79834) Piperidine 9440038 4381091 9462370 977 \N \N 8597561 9148393 8682025 9964805 1.06E+07 1.02E+07 6833119 6700821 3731512 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 0.39000 HMDB34301 C01746 \N (86.09746, 1201786.8)(87.099625, 77143.984) Monoethylhexyl phthalic acid Esi+ 1.3640078 9632639 \N 9826966 \N \N 7070153 7702642 \N 8007123 \N 8630047 8587040 \N 7861014 \N \N \N \N \N \N \N 3167664 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.36401 HMDB13248 C03343 \N (279.1625, 616436.1)(280.16556, 107868.3)(281.16812, 14116.211)(301.14447, 460175.88) C21 H33 N3 O3 Esi+ 0.9980021 1.04E+07 4456024 1.06E+07 4177137 144321 4134456 9652447 9588964 9641211 1.57E+07 1.60E+07 1.56E+07 695285 1.25E+07 7156641 2322928 2396381 2711945 1.64E+07 1.96E+07 4605532 4642952 4587389 2603460 2615990 2615130 9092423 1.11E+07 8927961 6363966 6964575 6532037 4311561 4300549 4444785 4078586 3915834 4226213 1.61E+07 5161446 4994540 4974044 0.99800 \N \N \N (751.512, 65348.88)(752.515, 31742.32)(753.5165, 8493.439)(754.5157, 2032.1847)(789.4672, 2892.4485)(790.4713, 1433.1869)(791.465, 759.79156)(768.5386, 39470.125)(769.5411, 18796.545)(770.54144, 5298.4287)(771.5352, 1189.9442)(773.4951, 198276.62)(774.49756, 95611.016)(775.4997, 24708.283)(776.5011, 4775.4077)(777.49286, 1238.6489)(376.2602, 324646.38)(377.26248, 78563.71)(378.26416, 10857.795)(379.2588, 1832.0228)(414.21698, 4718.415)(415.2252, 1838.6794)(416.2242, 863.33417)(393.28674, 258905.97)(394.28882, 63274.965)(395.28482, 10023.236)(396.27798, 1593.6328)(398.24225, 359150.7)(399.2447, 84465.39)(400.24725, 11786.041) C21 H33 N3 O3 1.04E+07 4434135 1.05E+07 4323199 4150041 4281528 9613461 9551417 9603761 1.56E+07 1.59E+07 1.55E+07 1.29E+07 1.25E+07 7146874 2307960 2383649 2698635 1.63E+07 1.96E+07 4578604 4618914 4577983 2593577 2601352 2601789 9065284 1.11E+07 8891418 6335134 6930767 6499127 4290146 4285452 4438870 4063137 3894459 4204122 1.60E+07 5137634 4970416 4948844 0.99900 \N \N \N (751.512, 64819.68)(752.51495, 31477.045)(753.51636, 8223.188)(754.5157, 2011.8137)(755.50946, 793.06665)(789.46735, 2858.8833)(790.4712, 1416.9286)(791.4653, 746.6773)(768.5385, 39631.594)(769.54114, 18884.912)(770.5413, 5187.14)(771.53503, 1165.1338)(772.52905, 251.7979)(773.4953, 206020.19)(774.4978, 99326.46)(775.4997, 25046.568)(776.5013, 4841.1616)(777.49695, 1115.5759)(376.26025, 334879.62)(377.26276, 80977.8)(378.26498, 11208.97)(379.26007, 2154.502)(418.22464, 163.02)(393.28677, 269262.53)(394.289, 65784.64)(395.285, 10413.187)(396.27866, 1585.6969)(398.24228, 372958.12)(399.24484, 87657.57)(400.2474, 12232.388) C21 H33 N3 O3 Esi+ 0.9990023 1.04E+07 4456658 1.06E+07 4174815 4002408 4136664 9653008 9594343 9641711 1.57E+07 1.60E+07 1.56E+07 1.29E+07 1.25E+07 7172514 2319932 2396433 2712025 1.64E+07 1.96E+07 4604983 4640881 4603087 2598548 2615990 2615150 9091037 1.11E+07 8927639 6363872 6963464 6532476 4310983 4303512 4448537 4079785 3915010 4224532 1.61E+07 5162033 4994551 4971631 0.99900 \N \N \N (751.512, 64591.582)(752.51495, 31372.688)(753.51636, 8197.019)(754.5157, 2004.6824)(755.50946, 793.06665)(789.46735, 2854.14)(790.47125, 1414.5776)(791.4652, 746.5976)(768.5385, 39470.945)(769.54114, 18806.932)(770.5413, 5165.943)(771.53503, 1160.1833)(772.51, 741.025)(773.4953, 205816.88)(774.4978, 99230.586)(775.4997, 25023.541)(776.5013, 4838.108)(777.4949, 1225.1343)(376.26025, 334173.75)(377.26276, 80802.64)(378.26498, 11187.703)(379.25958, 1910.0646)(414.21713, 4643.4697)(415.22507, 1841.6256)(416.22406, 881.4466)(393.28677, 268799.03)(394.289, 65671.74)(395.285, 10397.801)(396.27475, 1715.9108)(398.24228, 373199.3)(399.24484, 87710.85)(400.24744, 12240.645) PC(14:0/18:0) Esi+ 5.7289743 2808380 1035469 2775431 3.53E+07 3.58E+07 3.50E+07 623282 1492025 898037 7757858 7995850 7722533 7613960 7250044 3952507 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1724811 \N \N \N 5.72897 HMDB07871 C00157 \N (1468.1263, 30256.588)(1469.1295, 27649.625)(1470.1339, 14089.797)(1471.1382, 5848.797)(1472.1371, 2353.33)(1490.1105, 12030.597)(1491.1138, 11811.499)(1492.1147, 5366.7915)(1493.1193, 2413.16)(734.5697, 281065.8)(735.5727, 127343.945)(736.5752, 32026.035)(737.578, 6545.2896)(772.54095, 2137.3613)(773.5405, 1345.1118)(756.5513, 90488.45)(757.55444, 39364.598)(758.5586, 11519.036)(759.564, 2731.336) Succinylcholine 1.40E+07 6551158 1.41E+07 1.46E+07 1.46E+07 1.46E+07 1.33E+07 1.34E+07 1.35E+07 1.19E+07 1.20E+07 1.19E+07 1.13E+07 1.13E+07 6621434 7974835 8139480 9010280 1.43E+07 1.72E+07 6397860 6536646 6407181 7335264 7338596 7317702 9310501 1.16E+07 9360178 6290595 6801716 6443131 7818568 7913791 8067186 6338702 6042248 6610362 2.18E+07 7646478 7379265 7370570 1.03000 HMDB14347 C07546 \N (581.4513, 250110.81)(582.45435, 102880.266)(583.45636, 22328.066)(584.45746, 3638.2349)(585.44617, 1012.2871)(619.3937, 551.229)(603.4335, 342748.22)(604.4365, 141613.38)(605.4387, 30296.262)(606.4401, 4998.8804)(291.22952, 1283353.9)(292.23267, 289009.44)(293.2345, 33885.28)(294.23474, 3575.6096)(329.18747, 4146.138)(330.19504, 1020.9917)(331.1959, 524.66)(313.2107, 102788.59)(314.2138, 20677.873)(315.21286, 3157.885)(316.21365, 326.3045) PC(16:0/14:0) Esi+ 5.003974 1.34E+07 5065672 1.32E+07 8406791 8849302 7946538 1.56E+07 1.55E+07 1.54E+07 1.38E+07 1.42E+07 1.38E+07 1.54E+07 1.47E+07 8595411 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 62130 \N \N \N \N \N \N \N 2051 \N \N 5.00397 HMDB07965 C00157 \N (1412.0679, 53532.38)(1413.0708, 46013.75)(1414.0684, 21325.846)(1415.0603, 7102.65)(1416.0521, 2102.577)(1417.0421, 670.4067)(1434.0485, 11959.37)(1435.0515, 10949.544)(1436.0543, 4751.7944)(1437.057, 1549.2626)(1438.0631, 650.3499)(706.5393, 468285.47)(707.5418, 201557.3)(708.54425, 54516.133)(709.54517, 10064.11)(710.54443, 1723.8301)(745.50104, 974.92615)(746.50256, 481.8969)(728.521, 116314.46)(729.5239, 49873.496)(730.52747, 12245.838)(731.5312, 2732.3286) Cer(d18:1/17:0) 1.55E+07 7277965 1.52E+07 1.33E+07 1.34E+07 1.32E+07 1.48E+07 1.49E+07 1.45E+07 1.27E+07 1.29E+07 1.27E+07 1.46E+07 1.40E+07 9014232 4988670 5130718 5553163 4128743 2181551 4504357 4522384 4465468 4687915 4771001 4691899 5242306 5975852 5419255 3976750 4333255 4062895 5168514 5228090 5412408 4267621 4051699 4355572 3050595 5101210 5074808 5079091 6.05398 \N \N LMSP02010020 (1104.0618, 1980.4303)(1105.0645, 1561.5753)(1106.0664, 618.5855)(1107.0684, 262.09695)(1142.0171, 732.98425)(1143.0206, 602.80237)(1144.0215, 295.28305)(1145.0216, 136.09958)(1126.0466, 142625.02)(1127.05, 112342.25)(1128.0518, 43368.492)(1129.0543, 11496.603)(1130.056, 2702.5327)(1131.0543, 918.024)(552.5358, 296627.75)(553.539, 114154.27)(554.5413, 22493.152)(555.54364, 3426.3232)(556.5419, 598.3684)(534.5247, 86024.69)(535.52765, 32069.023)(536.53076, 6347.5166)(590.49036, 4427.79)(591.4936, 1835.0532)(592.4946, 757.59076)(569.5719, 179.46973)(574.5181, 320388.53)(575.52106, 121924.52)(576.52325, 23716.04)(577.5251, 3791.127) C43 H59 N4 P 1.53E+07 7893273 1.50E+07 1.16E+07 1.17E+07 1.14E+07 1.55E+07 1.54E+07 1.52E+07 1.78E+07 1.79E+07 1.78E+07 79770 1.75E+07 1.21E+07 782138 796682 864211 3295849 4264663 1088731 1079461 1171797 656132 691517 687880 1589768 1662068 1561260 2034820 2210307 2063363 1079684 1073505 1106545 936528 882875 900897 1644156 976002 1014799 999979 6.18398 \N \N \N (1366.8922, 237.5)(1367.8994, 87.93125)(1342.926, 134091.75)(1347.8832, 205409.92)(663.4548, 331713.94)(664.45776, 156680.03)(665.46063, 37096.01)(666.4632, 6362.935)(667.4618, 1184.0211)(668.4592, 402.84)(682.7467, 61.92)(685.4366, 191839.08) (25S)-5alpha-cholestan-3beta,6alpha,8,15beta,16beta,26-hexol 3.50E+07 3.05E+07 3.50E+07 \N \N \N 3.16E+07 2.88E+07 2.78E+07 3.40E+07 3.44E+07 3.57E+07 2.11E+07 2.25E+07 1.98E+07 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 0.48400 \N \N LMST01010340 (469.35193, 303.84836)(470.35318, 46.791668)(507.31143, 215.56)(491.3352, 7341.066)(492.3384, 2391.175)(493.34103, 410.26254) Lidocaine Esi+ 0.3880004 3.14E+07 2.75E+07 5.48E+07 43256 87764 77615 5.03E+07 5.28E+07 5.03E+07 \N \N \N 4.19E+07 4.20E+07 2.47E+07 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 0.38800 HMDB14426 C07073 \N (469.352, 947.67664)(470.35477, 300.54144)(471.3563, 305.08)(491.33582, 73435.29)(492.33875, 28827.58)(493.34152, 5820.081)(494.3478, 1281.4225)(235.18152, 2202623.2)(236.18433, 454356.4)(237.18587, 42127.69)(238.18892, 4188.435)(257.16238, 37350.83)(258.16476, 6125.752)(259.1646, 699.4556) C19 H38 N2 O3 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 828 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.07300 \N \N \N (343.2952, 619.75)(344.3013, 221.53) C34 H59 N11 P \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1258 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3.30805 \N \N \N (653.477, 1051.85)(654.475, 458.73) C16 H29 N18 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1170 \N 1507 \N 7701 1545 1520 1822 \N \N \N 2156 \N 1944 \N 2016 1918 1127 \N 1001 \N \N \N \N \N 1671 \N 0.46500 \N \N \N (474.29007, 678.04004)(475.2884, 159.88307) C33 H67 N21 O \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1832 \N \N \N 1018 1023 937 1976 2668 2383 \N 2722 \N \N 549 \N \N \N \N 6304 2025 1982 1966 2.16801 \N \N \N (774.59143, 460.2192)(775.5928, 159.98308) C52 H64 N6 O3 P \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2027 2232 2229 \N \N 2073 2443 2992 2634 2248 2539 \N \N 1112 2824 3016 3213 2087 1855 \N \N 1405 1860 \N 1348 2433 2446 5.27700 \N \N \N (852.4855, 452.523)(853.48645, 317.34702) C28 H63 N27 P \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1651 2409 \N \N \N \N 523 \N 2241 2770 2324 1169 2773 \N 1935 \N \N \N \N 610 8180 2276 2180 1776 1.88701 \N \N \N (809.5578, 515.7714)(810.5601, 211.09145) PE-Cer(d14:2(4E,6E)/20:1(11Z)(2OH)) \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 812 \N 656 \N \N 320 492 \N \N 2227 \N \N 866 \N 11454 7944 1296 \N 1418 902 \N 1204 \N \N \N 1060 \N 6.97994 \N \N LMSP03020069 (673.4957, 464.39465)(674.4997, 197.7054) Esi+ 6.4139676 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 886 2256 3423 \N \N \N \N 1200 \N 1818 2021 2015 2136 2375 2263 \N 3601 2702 1404 1830 \N 6877 1894 1600 2144 6.41397 \N \N \N (615.70825, 485.91385)(616.7136, 209.3461) Trimipramine \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2809 \N 1556 4352 \N \N \N 1973 \N 1171 \N \N \N \N 2777 1.40800 \N C07179 \N (295.21878, 1430.9518)(296.22055, 280.21167)(315.179, 240.83) C37 H67 N7 O3 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1176 1860 \N \N \N 1120 2117 \N \N 2114 1406 1899 1421 4277 4745 3569 2445 2238 2883 \N 3478 2062 2908 2057 2678 \N 6.16997 \N \N \N (658.5385, 450.3221)(659.5406, 221.13266) C20 H39 N4 O2 P2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1117 1289 5065 7632 1490 1691 1586 \N \N \N 2483 2743 2419 \N 2017 1397 \N 1448 \N \N \N \N \N \N \N 2110 0.46300 \N \N \N (430.26346, 798.8621)(431.26144, 183.425) C53 H54 O \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2387 \N 2104 4412 \N \N 2155 \N \N \N \N 2751 \N 2382 3201 3597 1963 \N 2045 2213 1858 1822 \N \N \N \N 2673 1.02601 \N \N \N (707.4261, 519.56213)(708.4261, 367.96286) Esi+ 6.7819576 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1004 1502 4243 4540 \N \N \N 1135 702 541 2546 2496 2606 1275 2302 \N 2506 \N 3073 \N \N 1911 9543 2917 1959 2387 6.78196 \N \N \N (617.724, 503.0111)(618.73035, 218.78632)(619.73, 68.14889) C13 H39 N13 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4659 4293 \N \N 2264 1300 \N \N \N 4310 \N \N 3891 2666 2138 \N \N 1027 \N \N \N 1974 1355 2915 1.79800 \N \N \N (378.353, 857.47)(379.3472, 209.3725) C23 H49 N O Esi+ 1.9770205 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4535 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1055 \N \N \N \N 1.97702 \N \N \N (356.3928, 1458.275)(357.3888, 384.76) C21 H34 N5 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2757 \N \N \N 1700 1835 \N \N 3235 \N \N \N \N \N \N 4181 \N 2892 \N 3150 \N \N \N \N \N 2.82502 \N \N \N (379.2707, 1266.6129)(380.27408, 401.52713) C33 H73 N10 O2 P3 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2332 \N \N \N \N \N \N \N 3415 2311 \N 3136 \N 552 \N 717 \N \N \N 8779 3115 1900 \N 2.20900 \N \N \N (735.5216, 573.62775)(736.52216, 230.36334) C27 H58 N9 P \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2160 1944 1769 3366 4847 4707 1354 3797 2768 \N 5.68898 \N \N \N (540.46216, 601.91)(541.4643, 201.24112) C24 H4 O7 P4 S \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1915 3031 \N \N \N \N \N \N \N \N 3615 4495 3614 \N 3064 \N 1767 \N 1675 \N \N \N 5991 \N \N 875 0.34200 \N \N \N (560.8699, 1022.779)(561.87317, 299.488) C18 H36 N18 O2 P4 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3248 \N \N 2917 3044 \N 2656 3888 3226 \N 3239 2818 3112 \N \N 3241 2961 \N \N 3396 \N 3125 2311 3364 2267 \N 1.49901 \N \N \N (661.2297, 459.55313)(662.23254, 133.62437)(683.2112, 395.66122) Gabapentin \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3076 \N \N 1.02100 HMDB05015 \N \N (194.117, 685.34)(194.6114, 357.15) Esi+ 2.1750126 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3283 4267 \N \N \N \N \N \N 1618 2942 1803 \N 1204 \N \N \N \N \N \N \N 7744 \N \N \N 2.17501 \N \N \N (382.4387, 736.24854)(383.44086, 192.5) Malvidin 3-(6-malonylglucoside) 5-glucoside \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2830 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3956 3086 \N 6.74292 HMDB38822 \N \N (764.18384, 461.10666)(765.1814, 398.92667)(766.1784, 118.65) C31 H67 N3 O \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3048 2957 3558 \N 2599 \N \N \N 1811 2778 2071 2970 3977 \N \N \N \N \N \N \N 729 \N \N 11578 2803 2805 3004 5.83099 \N \N \N (498.53342, 594.41644)(499.53543, 189.57216) C25 H40 N6 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2302 1246 \N 7236 1408 \N \N \N 2064 2270 4203 \N 4963 2426 2003 3330 3096 \N \N 565 4026 3755 12139 \N 2092 \N 4.13402 \N \N \N (425.33774, 832.81354)(426.34628, 244.94882) C31 H58 O P \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3044 3337 3326 2160 3804 \N \N \N \N 2061 2142 3535 4912 \N \N \N \N \N \N \N 1153 \N 1074 13611 2671 2916 2883 4.48802 \N \N \N (460.42056, 616.44604)(461.41766, 225.69135) C22 H43 Cl N2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3606 4229 \N \N \N \N \N \N \N \N \N \N 5403 \N \N \N 3208 \N 2794 \N \N \N \N 2085 \N \N 1.27201 \N \N \N (371.3215, 678.4567)(372.31766, 222.27167)(373.30652, 219.97333) PA(16:0/19:0) \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2983 1093 2455 4753 6093 \N \N \N 2574 2603 \N 3034 4563 \N 4355 4039 3469 \N 2434 2960 \N \N \N 8136 2371 2961 \N 6.65096 \N \N LMGP10010974 (691.5216, 670.1871)(692.52637, 313.88) 2-amino-14,16-dimethyloctadecan-3-ol Esi+ 2.170017 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2198 2806 3055 5838 8045 2497 2981 2880 3026 1483 2469 5006 6214 5288 \N \N \N 3058 3592 3761 1710 1909 2220 10107 1739 2258 \N 2.17002 \N \N LMSP01080031 (314.33865, 1269.4501)(315.33694, 361.49524) 5,9-Heptacosadiene \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2945 \N 3338 \N \N \N \N 1930 2097 2511 4758 3401 \N \N \N \N \N \N \N \N \N 10952 2941 2716 2846 3.06201 \N \N LMFA11000451 (399.3936, 622.0136)(400.4031, 258.07816) C48 H74 N O5 S3 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 8141 6735 3615 2800 1908 2946 \N \N 5180 4632 3067 3276 2899 3649 \N \N 2176 \N 2673 1698 6574 1666 3117 \N 0.99600 \N \N \N (841.4799, 827.2029)(842.48663, 498.9011)(843.4812, 305.4661) Trigoneoside VIII \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2600 4814 \N 2712 \N \N \N \N \N 5179 \N \N \N \N \N 4531 3803 \N \N 1594 3191 4219 5261 \N 4167 6.77697 HMDB39950 \N \N (889.47095, 495.61462)(890.49396, 319.50003) C7 H17 N3 O4 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4455 \N \N \N \N \N \N \N \N \N \N \N 2868 2606 \N \N 1895 \N \N \N 8493 3374 3199 \N 0.44100 \N \N \N (415.25143, 289.76288)(432.2783, 789.23285)(433.27985, 127.61857)(208.12895, 222.18713) C17 H38 N5 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2990 3208 3563 \N \N \N \N \N 2414 2709 \N 4828 5763 3371 \N \N \N \N \N \N \N 1146 \N 12712 2409 2722 2552 2.40701 \N \N \N (313.3188, 1008.17773)(314.3164, 251.57767) C42 H93 Cl N7 O11 P4 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4820 5460 4966 \N \N \N \N \N \N \N \N \N 3216 3623 4238 \N 1398 \N \N 0.35400 \N \N \N (516.2858, 993.06573)(516.7908, 435.43997)(517.28766, 515.72424) C22 H56 N25 O9 P2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4239 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1.35600 \N \N \N (439.2159, 1725.66)(439.7094, 429.19) C24 H34 N28 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3454 3566 4043 5999 8700 \N \N 444 \N \N \N 3373 6701 5000 \N 2240 2246 2452 3308 \N 1150 849 \N 14128 4447 4216 4921 1.34901 \N \N \N (358.1832, 1539.6729)(358.68106, 581.2553) C24 H46 N2 O3 P \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5581 7577 \N \N \N \N \N \N 2080 3181 1837 \N \N \N \N \N \N \N \N \N 8579 \N 1686 \N 0.87200 \N \N \N (442.33295, 1099.077)(443.32993, 309.84857) PS(P-20:0/19:1(9Z)) \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2658 2261 7236 \N 11135 3330 \N 2798 \N 3080 5698 \N 6555 \N 4852 4788 \N \N 784 \N 2835 \N \N 5630 \N 2595 4420 5.64299 \N \N LMGP03030074 (816.6125, 600.0019)(817.61224, 319.96875) Docosahexaenoyl Glycine \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2155 2572 3519 4618 \N \N \N \N \N \N 1870 3001 2321 4122 4248 4456 \N \N \N \N \N \N 18140 \N 2134 \N 0.53500 \N \N \N (386.27274, 1104.0568)(387.26877, 238.68584) 3,4-Methyleneazelaic acid \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3311 2662 2470 9113 14157 \N \N \N \N 4722 \N 1687 6392 6723 2782 \N 4514 1871 3095 5418 \N 3151 3233 \N 1494 3673 \N 0.47200 HMDB59744 \N \N (213.10936, 1524.0122)(214.11005, 128.89111)(230.14285, 255.60823) C36 H55 N13 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2401 8333 \N \N \N 1613 2290 \N \N 4021 6807 4998 \N \N \N \N 3650 3682 \N 2149 \N 13392 2569 \N 2370 4.90001 \N \N \N (670.4779, 610.7623)(671.47595, 331.0938) Esi+ 1.1420056 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1962 2032 2058 6045 8862 \N \N \N \N \N \N \N \N 2670 6809 7059 \N \N \N 1872 \N \N \N 5584 \N \N \N 1.14201 \N \N \N (359.7723, 1411.6381)(360.77127, 125.124) C41 H76 N20 O3 P S \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3854 6074 4115 \N \N \N \N \N \N \N \N \N \N 3831 3231 6590 \N \N \N 0.46400 \N \N \N (489.31396, 1085.16)(489.81628, 556.23)(490.311, 237.18333)(491.79236, 970.10175) C12 H16 N3 O28 P4 S2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2352 2132 2394 19318 23567 \N \N 1186 \N 1068 \N 4557 7709 5086 3356 3488 917 2102 1963 2392 1778 1183 1414 14728 1480 \N 1483 0.34100 \N \N \N (838.8373, 2355.1682)(839.8388, 339.63547)(840.834, 307.83002) C3 H13 Cl N5 O S \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4049 \N 6636 \N \N 5855 \N \N \N 3792 \N \N \N \N \N \N \N \N \N \N \N \N 5437 \N \N \N 3190 0.36600 \N \N \N (203.05812, 2709.1365)(204.0555, 329.285)(205.0651, 1135.1261)(220.08968, 1050.7783) C33 H58 N15 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5616 6449 \N \N \N 4066 2000 2697 5137 \N 4650 \N \N 5086 6640 4793 4232 2984 \N 3576 10121 \N \N 5138 6.35099 \N \N \N (665.507, 762.2487)(666.51117, 360.54733) C33 H61 N11 O P \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5691 \N \N \N \N \N \N \N \N \N \N \N \N \N 5372 4863 \N \N 3716 4777 5040 \N \N \N 5200 \N 6.06895 \N \N \N (659.48926, 895.4442)(660.487, 357.44855)(661.4775, 57.862) C45 H98 N9 O3 P2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 390 11427 8176 \N \N \N \N \N \N 1922 2280 \N \N \N \N \N \N \N \N \N \N 5763 \N \N \N 7.89695 \N \N \N (875.733, 762.0183)(876.74023, 460.69833) Margaroyl-EA \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3245 4367 \N \N \N \N \N \N \N \N \N \N \N \N \N 3348 \N \N 2419 \N 2462 \N \N 14618 \N \N \N 2.21002 \N \N LMFA08040049 (314.30984, 1364.715)(315.3024, 315.80167)(316.3086, 205.07666)(336.28793, 442.93164) C57 H51 N13 O29 P4 S4 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6974 \N \N 4839 \N \N 4896 5296 5659 \N \N \N 2875 \N 5.26799 \N \N \N (817.5445, 564.69666)(818.0607, 430.02002)(818.5508, 355.85336)(819.06555, 59.5575) Esi+ 0.51000166 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7872 10408 \N \N \N \N \N \N \N \N 4144 4024 3917 3822 \N \N 2930 4314 3884 \N 8455 \N \N 2236 0.51000 \N \N \N (136.17442, 1449.8081)(137.1754, 210.52272) C27 H50 Cl O5 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7767 9775 1468 2446 \N \N \N \N 5066 7479 5287 1875 2419 \N 6396 5383 5962 \N \N \N \N \N \N \N 5.20402 \N \N \N (490.34354, 776.5192)(491.34805, 272.57333)(492.3359, 305.23083) C26 H54 N7 S2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6602 \N \N \N \N \N \N \N \N \N 4980 1835 930 \N \N 6829 6337 \N \N \N \N 7724 \N 6186 2.46801 \N \N \N (529.3974, 575.96204)(530.4005, 202.185)(531.3785, 116.76)(546.43176, 98.202)(551.38916, 1020.01874)(552.39996, 364.92126) C28 H33 S \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3719 5594 5932 11561 2920 \N \N 2320 \N 2532 7983 6045 \N \N \N \N 4750 \N 3894 \N \N \N \N \N \N \N 1.35001 \N \N \N (402.23907, 1460.5217)(403.2421, 631.7318)(404.2382, 173.93301) C48 H97 N3 O3 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2426 1278 2296 11440 11552 \N 2013 \N 2150 2183 \N 5767 9190 6106 3713 5186 4586 2968 3396 4434 4663 3506 5291 19737 3957 2652 \N 5.14201 \N \N \N (764.75775, 725.2149)(765.7637, 358.8253)(766.7689, 172.32608)(786.74493, 153.65851)(787.7545, 95.69142) C35 H73 N4 O3 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3411 2092 2469 20116 13624 1349 1453 797 1797 1054 1260 9628 8991 9067 2345 2960 3567 4914 4379 4009 \N 1681 2260 26413 3063 1946 2594 2.06501 \N \N \N (598.5756, 1057.7046)(599.579, 425.18997)(600.5811, 231.50858) Grewinol \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4320 4695 5514 3197 \N \N \N \N 4000 \N \N 4662 5526 4751 \N \N \N \N \N \N \N \N 1451 15947 4643 5294 4657 6.88897 HMDB30954 \N \N (509.5387, 461.0392)(510.5368, 176.23637)(531.5158, 538.91156)(532.51654, 222.71153) C24 H46 S \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 9984 \N \N \N 3560 \N \N 6018 \N 7025 4710 \N \N \N \N \N \N \N \N \N \N 4030 2266 4.61600 \N \N \N (367.33765, 911.8971)(368.3443, 287.9686)(369.33685, 205.72856) C34 H11 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3577 \N \N \N \N 4221 \N \N 5063 4996 \N 7708 6418 6372 4714 5504 \N 6019 \N \N \N 4684 \N 5426 6235 4764 4900 1.34901 \N \N \N (420.09552, 641.25195)(437.12015, 599.9553)(438.12936, 249.44667) Reserpic acid \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5679 4570 3970 13609 \N 3104 \N \N 3773 2677 \N \N 8309 4353 \N \N 2719 \N 4210 3472 2704 \N \N 14150 \N 3307 \N 0.61400 \N \N \N (401.20847, 1033.0626)(402.2145, 273.80402)(403.2142, 193.82153)(418.23257, 140.92) Pinobanksin 5-[galactosyl-(1->4)-glucoside] \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2128 9418 12890 \N \N \N \N \N \N 4865 8349 5281 2742 2662 2047 2386 2830 3197 4218 3975 4581 19427 \N \N 1570 5.25800 HMDB37506 C09826 \N (1231.3313, 396.10886)(1231.8275, 659.43823)(1232.3353, 464.22348)(1232.827, 290.47586)(1233.3356, 122.26909) Fluticasone Propionate \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5990 6515 7402 4491 \N 4167 4306 4750 5643 6537 6083 4471 6761 5756 3894 4466 3915 5285 5527 6011 6106 5301 6237 8375 5287 5439 5464 6.32598 HMDB14726 \N \N (1039.323, 367.43463)(1039.8206, 514.2358)(1040.3263, 306.90848) C9 H29 N11 O3 P \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2075 2697 10309 14336 2972 3212 2320 2684 \N 1672 3736 4685 \N 3841 5685 4883 \N 2752 \N \N \N \N 21496 \N 5724 5842 0.43300 \N \N \N (372.2281, 586.39)(372.2284, 339.75)(373.2132, 58.88)(353.20227, 108.335)(388.25165, 773.4989)(389.25058, 126.70611)(393.20807, 1003.5455)(394.2087, 156.7875) Perhexiline \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3572 2820 3260 9858 13736 \N 3208 \N \N \N 3242 \N 5683 5817 2276 \N \N \N 2527 \N 2139 \N \N 16931 \N 3784 \N 3.43503 HMDB15207 \N \N (278.28104, 509.9714)(295.3058, 368.5954)(300.2681, 655.89496)(301.2643, 206.41502) C53 H61 N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4327 \N \N \N 7583 \N \N \N \N \N \N 10035 \N \N 3123 \N 6565 \N 7939 6756 \N \N 1656 4421 \N \N \N 5.21700 \N \N \N (734.4739, 763.44666)(735.4653, 511.99554) C32 H56 Cl N4 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5973 4910 \N \N \N \N \N 978 9165 9552 8688 5773 7146 4630 6761 5871 7028 \N \N \N \N 3309 \N 1890 6.84594 \N \N \N (532.42535, 899.3014)(533.4312, 450.57785)(534.42694, 366.20074) Esi+ 0.37200192 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4720 5201 4794 \N \N \N 5127 4558 7619 6550 4849 \N \N \N 3595 2896 4828 8319 \N 7318 8665 8546 10601 \N 4928 4243 \N 0.37200 \N \N \N (238.23329, 1479.7637)(239.23337, 282.87778)(240.2298, 268.5425) DG(18:2(9Z,12Z)/16:0/0:0) Esi+ 6.4169707 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2332 \N 2388 6213 9243 1498 \N \N \N 3776 \N 1822 6420 \N 6080 6657 7057 6802 7895 9375 5713 4822 5293 12704 \N 6641 6802 6.41697 HMDB07243 \N \N (593.5111, 236.64551)(631.4648, 886.0165)(632.46716, 379.1325) Buthidazole \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2735 \N \N \N 11934 \N \N \N \N \N \N \N 5065 \N \N \N \N \N 4349 1.13600 \N C19112 \N (257.10602, 2301.4575)(258.10565, 444.61)(279.09045, 668.0967) N-stearoyl valine \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7060 7402 7853 \N \N 20872 21254 20680 2374 2315 2896 1606 3420 2274 1067 2021 2826 1740 \N \N 418 \N \N \N 1386 \N \N 3.52502 \N \N LMFA08020122 (384.34683, 1061.6954)(385.3457, 331.99164) C31 H66 P \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4559 \N 4842 3224 5080 \N \N \N \N \N 3406 5101 7110 5430 \N \N \N \N \N \N \N \N \N 20944 4670 4918 4268 5.18401 \N \N \N (470.50015, 1007.56744)(471.50125, 339.0983) C49 H90 N2 S2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 9587 10290 \N \N \N \N \N \N 2537 2885 3221 5203 3568 \N \N \N \N \N \N 3346 \N 3824 17451 \N \N \N 3.73303 \N \N \N (386.3341, 773.2311)(386.8363, 539.089)(387.3339, 375.78998) C22 H50 N11 O4 S2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6224 6264 8332 7140 \N 4779 4985 4908 \N \N 7480 7870 6864 6498 7228 \N \N 6921 1283 5206 6035 6607 \N 7293 \N 5810 3.18602 \N \N \N (597.3693, 414.16476)(598.3837, 215.09158)(599.3667, 363.26843)(614.3827, 467.86734) LysoPE(0:0/24:0) \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4414 \N \N \N \N \N 3642 5067 4089 \N \N 9662 7170 \N 5326 5564 5293 \N 4572 \N 4885 6038 17672 \N 4717 \N 4.20301 HMDB11497 \N \N (566.4162, 617.58575)(567.41235, 193.71786)(588.39606, 341.305) Esi+ 0.35700208 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 11415 10752 8960 \N \N \N \N \N \N \N \N \N 3407 4485 4262 \N \N \N 895 0.35700 \N \N \N (542.6351, 2435.7957)(543.6373, 327.21713) C29 H54 N15 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3376 \N \N 9886 13650 1563 4998 3668 839 \N 2555 \N 9232 7940 7166 6375 \N 8831 5374 6911 2752 \N \N 13183 \N 6053 \N 5.99999 \N \N \N (613.47656, 663.199)(614.4758, 361.63) Ethanolamine Oleate \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5632 4529 4019 \N 16538 \N \N 3403 5268 4142 4668 8233 6783 4480 6447 10640 5038 \N 3082 3542 \N 2074 \N 18309 \N \N \N 1.28901 HMDB15638 \N \N (344.31393, 695.8867)(345.31522, 171.64445)(366.29306, 813.4861) C37 H67 N4 O P S3 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5469 \N \N \N 8052 6563 5754 \N \N 7714 6563 \N 7406 \N 6842 \N \N 7392 \N \N 3363 \N \N \N \N \N \N 1.02801 \N \N \N (711.4147, 297.73895)(712.4198, 132.65201)(713.4054, 342.14502)(733.4107, 454.587) C11 H29 N13 O2 P3 S5 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6186 7122 7059 \N \N \N \N \N \N \N \N \N \N 1726 2731 14525 \N \N \N 0.56400 \N \N \N (629.04535, 1378.0283)(630.0476, 294.05502)(631.03345, 372.89502) C49 H71 Cl N O3 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 8843 9986 \N \N \N \N \N \N \N 7265 5375 \N 6216 6331 \N \N \N \N \N \N \N 2367 \N \N 3.17901 \N \N \N (379.26932, 119.44666)(757.5184, 945.74567)(758.5251, 641.80566)(759.5192, 580.1214)(795.49304, 229.7825) C29 H53 N4 O3 P3 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6146 8225 8250 \N 9259 5906 5299 1323 \N 8581 5576 7429 4246 6905 6474 9809 \N 8306 \N 7780 3156 \N 9542 2869 7650 8169 \N 0.98701 \N \N \N (599.3369, 576.12427)(600.34717, 247.32715)(601.3431, 527.2081)(581.3285, 355.6855)(582.33813, 131.54684) C11 H5 O15 P2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 8440 8334 7342 \N \N \N \N \N \N \N \N \N 2938 \N 4512 8694 \N \N \N 0.49600 \N \N \N (439.9182, 1863.9098)(440.92136, 238.20003) C47 H52 O2 P \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2911 3366 3494 10399 12831 \N \N \N \N \N \N 4214 6439 4746 \N \N \N \N \N \N \N \N \N 12020 \N \N \N 1.35601 \N \N \N (680.37805, 1347.8389)(681.3829, 684.0456)(682.3867, 214.36002) C48 H86 N9 O P4 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5523 6191 5089 6072 6918 7550 7020 8761 5596 5974 5564 6304 5085 6104 9641 9985 10813 7143 7163 6465 6453 6127 6683 3499 6804 7449 6523 6.18198 \N \N \N (929.5979, 635.6359)(930.60016, 418.6522) C37 H46 N O2 P \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5176 4901 \N 23651 \N \N \N 3256 \N \N \N 5832 \N \N \N \N \N \N 3609 \N 4756 4038 \N \N \N \N \N 1.38101 \N \N \N (568.332, 1923.4886)(569.3417, 763.1762)(570.34937, 181.84286) C34 H47 N28 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 461 \N \N \N \N \N \N \N \N \N \N \N \N \N 14464 13350 \N \N \N \N 541 \N \N 7738 \N 4868 8.64279 \N \N \N (848.4616, 365.6133)(849.4617, 199.91667)(848.7931, 235.04) C25 H55 N4 Esi+ 3.5410187 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2915 3684 3270 13869 10728 4433 4553 4707 1924 3272 2625 8835 13609 9727 6404 5791 6454 6418 5892 6872 \N 2406 \N 35591 2847 3064 3323 3.54102 \N \N \N (412.44925, 1029.0404)(413.44562, 347.37198) 7-Hydroxy-3-oxocholanoic acid Esi+ 5.228023 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2827 6782 13247 \N \N \N \N \N \N 5651 7445 5050 \N \N \N \N \N 2196 \N \N \N 12274 \N \N \N 5.22802 HMDB00460 \N \N (803.5333, 864.73627)(804.0456, 667.91754) 5,8-Tetradecadienoic acid \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6526 \N 10936 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3728 \N \N 6141 7523 1.04700 HMDB00560 \N \N (488.31555, 320.995)(225.19026, 2263.142)(226.19246, 443.654)(227.19168, 481.715)(247.1681, 767.345) PE(14:1(9Z)/20:3(8Z,11Z,14Z)) \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3589 11917 16181 1938 \N \N 3143 \N 2094 \N 9315 9059 \N \N \N \N \N 2386 \N 2307 \N 15463 \N \N \N 4.63602 HMDB08870 C00350 \N (712.4931, 612.5355)(713.4897, 289.74182)(734.4696, 208.13899)(735.47046, 114.880005) C50 H60 O2 P \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3530 3279 \N 18584 24229 4697 4807 4893 \N 4143 4695 8956 10420 8303 3872 5106 4016 4384 5318 5001 \N \N 2929 20131 5269 4929 4059 3.29602 \N \N \N (724.4406, 897.0243)(725.44293, 563.0514)(726.4487, 186.33002) Timolol Esi+ 1.1460075 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7214 \N \N \N \N 1.14601 HMDB14517 C07141 \N (317.1633, 2934.06)(318.1748, 563.53) PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4230 4918 4990 13873 17395 \N 2864 \N 3486 3236 \N 8423 14221 9587 4625 5593 5582 5788 6554 7696 5996 6729 6035 20218 3555 3913 3846 4.51801 HMDB08748 C00157 \N (878.5693, 530.3908)(879.5647, 338.49414)(900.5528, 210.18088)(901.54974, 121.65818) C19 H42 N3 O3 P \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 8499 \N \N \N 5968 6147 6798 \N 8730 9601 \N \N \N \N \N \N \N 5202 \N 6640 6855 \N \N 7916 7163 \N 1.03001 \N \N \N (821.5357, 576.5536)(822.5403, 450.52997)(823.5398, 400.00638)(392.3052, 876.27185)(414.28555, 458.152) C49 H82 N7 O3 S3 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6693 6677 5408 6322 6950 \N 8691 8301 7088 \N 5904 8706 \N 6085 8839 9285 8915 7989 7674 6174 \N \N 8751 2683 9025 6756 6650 6.18698 \N \N \N (913.5723, 725.2222)(914.5761, 456.74362)(915.56757, 265.18185) C60 H26 N14 O22 P3 S \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7000 7015 8784 14613 11930 3365 3117 3399 6326 5738 6146 7654 10640 8224 3168 4030 3663 6280 6071 6324 6478 5477 6602 29151 5095 4806 5560 5.10101 \N \N \N (1420.0354, 588.43555)(1421.0392, 510.19586)(1422.0411, 243.0285)(1423.0433, 85.38999) Ganolucidic acid E \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5253 3927 5335 14720 34483 \N \N \N \N \N \N 5152 5215 3493 \N \N \N 3049 3255 3378 \N \N \N 10167 3786 4290 4283 1.34401 HMDB37607 \N \N (485.32828, 1374.4886)(486.3279, 501.99463) Asp Phe Gln \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4075 \N \N 9207 \N \N \N \N \N \N \N 6425 \N 9197 9071 8407 \N \N \N 7522 5253 6933 \N \N \N \N 1.31400 \N \N \N (409.17413, 2231.121)(410.1703, 925.4489) C15 H34 N9 O \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 9901 \N \N 6181 \N \N \N \N \N 8510 \N 12205 9873 \N \N \N \N \N 3401 1519 \N \N \N \N 2.30101 \N \N \N (357.2961, 548.1043)(358.29562, 122.42334)(339.2792, 126.981995)(379.27484, 1329.8956)(380.27875, 459.3686) C15 H36 N O P2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 22278 \N \N \N \N 5297 4470 5536 \N 5239 \N \N 4491 5486 \N \N \N \N \N \N 6227 \N \N 2.25302 \N \N \N (309.2343, 1163.6675)(310.23572, 206.22876)(291.22702, 939.0275) beta-Citraurol \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3749 4236 4212 \N \N 3944 5253 4235 9677 8987 \N 5847 \N 5725 18281 21882 10241 \N \N 5055 5878 \N 5845 \N \N 5166 5036 2.26502 HMDB35685 \N \N (473.2775, 1105.7145)(474.28012, 555.41)(475.28082, 925.4562) C58 H35 N19 O28 P4 S \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7688 8002 7360 \N \N \N 5417 \N \N \N \N \N \N \N 7237 \N 7838 \N 8529 7732 \N 6996 \N \N \N \N \N 5.63601 \N \N \N (801.53577, 619.07227)(802.0398, 485.3822)(802.53925, 334.28333) C21 H25 N13 O3 P \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3687 \N 8396 13010 \N \N \N \N \N \N \N \N \N 5778 6475 \N \N \N \N \N 2508 \N 12799 \N \N \N 1.35101 \N \N \N (270.10468, 1436.0782)(270.60327, 427.19003)(539.1984, 1003.3314)(540.1979, 382.01285) C51 H82 N26 O16 P4 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6884 6613 11083 15433 \N 4992 4695 4872 5469 5888 5213 10708 15092 11554 5379 6256 5388 6691 6705 7017 4849 4525 5202 17745 5824 5927 5974 5.36601 \N \N \N (1439.5427, 1015.45593)(1440.5449, 675.20734)(1441.5385, 284.5631) C13 H6 Cl N O20 P3 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 14853 20722 \N \N \N \N \N \N 3510 6078 3296 2527 2936 \N \N \N 1620 \N \N \N 12692 \N \N \N 0.34900 \N \N \N (624.84595, 2561.9912)(625.8511, 426.73224)(626.84485, 1013.35004) C16 H39 N8 O S \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6169 8718 8779 \N \N 6419 6864 7717 \N 7228 10117 \N \N \N 9908 11187 \N 7084 5202 \N 6640 6855 4693 \N 8473 7807 \N 1.03189 \N \N \N (821.534, 576.71344)(822.5388, 453.74066)(823.53925, 386.45825)(392.30396, 889.82587)(414.28613, 561.59937) C59 H22 N12 O18 P3 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5820 5703 6558 16141 11978 3153 3462 2681 5768 5260 5402 9600 14683 10843 3948 5310 3949 6473 6156 6787 6780 6246 7370 31591 5329 4574 5407 5.77600 \N \N \N (1280.0459, 697.0393)(1281.0492, 557.5511)(1282.0487, 211.61592) C42 H67 N11 P2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 14105 \N \N \N 3766 1856 \N \N 4647 \N \N 4257 3277 \N \N \N 4649 \N \N 28791 \N 3644 \N 4.77399 \N \N \N (788.5166, 530.72107)(789.5107, 329.62)(810.4966, 370.8322)(811.4951, 247.03665) C29 H63 Cl N7 S3 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7385 9431 7704 8927 10894 6115 6306 6615 7618 6185 5029 8393 8800 8289 8106 8352 8449 8755 7743 6479 6916 6770 8166 \N 6428 8671 7789 3.17925 \N \N \N (641.4059, 677.54266)(642.41473, 289.545)(643.401, 425.0973)(663.4022, 366.5357)(664.40686, 115.3024)(665.41034, 455.8157) C30 H64 Cl N5 O P S2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7426 8676 6878 7591 10234 7373 7027 6881 8857 6526 7323 7949 7581 8626 6626 \N 7286 \N 8345 \N 6117 6873 8046 \N 9771 8182 7241 3.18502 \N \N \N (641.4052, 650.1895)(642.4132, 255.04303)(643.4003, 408.54782)(663.39825, 362.5361) Esi+ 6.6289635 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2652 3243 14165 6036 5219 5155 5820 3254 2995 2246 15874 20470 15062 7742 9849 9407 7191 7539 8626 \N 340 572 24254 6166 5663 6051 6.62896 \N \N \N (534.59467, 467.34003)(535.5966, 153.05319)(536.60657, 223.76398) C11 H28 Cl3 N13 O3 P4 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7283 8476 8310 \N \N \N \N \N \N \N \N \N 3094 3324 \N 16799 \N \N \N 0.56400 \N \N \N (620.0533, 1028.9033)(621.0543, 206.12)(622.03595, 908.33) C10 H21 O28 P4 S4 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5189 \N 5881 11077 \N \N \N \N \N \N \N 5748 8434 \N \N \N 2175 \N 3399 3149 \N \N \N 25895 \N \N \N 1.34801 \N \N \N (421.40973, 2726.1746)(421.91278, 175.54779)(422.4149, 517.5901) C26 H46 N3 O \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3619 4486 5550 18194 27513 1465 \N 1157 2506 \N 2520 3923 7926 \N 18329 20853 3903 3502 3809 4359 1579 \N 2427 20322 \N \N \N 1.14101 \N \N \N (399.35968, 1772.4299)(400.36185, 615.0165)(401.36337, 131.69928) 3-Epipapyriferic acid \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4758 13241 10159 \N 4610 \N \N \N \N \N \N \N \N 6065 \N \N \N \N 4561 \N \N 11108 \N 8729 \N 0.94300 HMDB40498 \N \N (643.3613, 427.1)(644.3643, 160.245)(645.3626, 444.36874)(322.19733, 404.37) 7-Hydroxy-3-oxocholanoic acid \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 9577 8893 \N \N \N \N \N \N 4521 6982 5155 \N \N \N \N \N \N \N \N \N 12401 \N \N \N 5.22703 HMDB00460 \N \N (803.5362, 1057.4532)(804.0452, 855.37836) C37 H65 Cl N21 O P \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6743 6963 8125 7599 6657 7419 6284 6262 8368 8343 6513 9061 7618 8601 8471 8405 9837 8383 8550 8154 7382 9746 11113 6016 9324 7634 6876 5.25201 \N \N \N (886.5186, 750.43854)(887.5162, 469.63928)(888.5105, 428.9748) C11 H19 Cl N3 O2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 8952 8358 14358 \N \N 12193 3475 \N \N \N \N \N \N \N \N \N 6008 2673 \N \N \N \N 0.36800 \N \N \N (261.1245, 2337.1814)(262.12592, 192.95714)(263.119, 547.0672)(243.12149, 91.76) C20 H20 N9 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5101 \N 1698 10261 \N \N \N \N \N \N \N 7287 \N 11602 10655 10815 \N \N \N 8751 6672 \N \N \N \N \N 1.31401 \N \N \N (425.13712, 420.46335)(405.22366, 241.19167)(409.17392, 2211.358)(410.17062, 870.4411) C45 H84 Cl O4 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4792 5640 6156 13809 2849 6099 7449 7615 5354 4351 \N 7068 6196 5520 5381 5662 5847 20046 18316 18457 3981 3515 5351 \N 12255 10798 10627 9.71871 \N \N \N (724.6143, 568.5768)(725.61505, 300.1868)(726.6125, 253.7184)(727.61255, 56.776) C29 H66 N11 O13 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 9684 \N \N \N \N \N \N \N \N 8979 \N \N 11365 13034 \N 4311 8930 \N \N 5783 \N 6590 \N \N 4534 \N \N 1.03000 \N \N \N (389.24918, 1360.2888)(389.75455, 157.58444)(390.25403, 550.29)(380.24432, 726.82227)(380.74823, 137.8211) Timolol \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 11523 9642 7559 \N \N 6864 1820 3395 3500 12228 \N \N \N \N 10482 \N \N 9744 3685 \N \N 4341 8256 20880 \N \N \N 1.14472 HMDB14517 C07141 \N (633.3586, 427.60443)(317.1669, 2923.2656)(318.1789, 528.37573)(334.2043, 353.2214) C11 H7 Cl O18 P2 S \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2131 15009 22277 \N \N \N \N \N \N 3510 6514 4394 2853 3084 \N \N \N \N \N \N \N 13832 \N \N \N 0.35500 \N \N \N (556.85913, 2697.587)(557.8623, 366.81)(558.8564, 1040.5133) 5-Hexyltetrahydro-2-oxo-3-furancarboxylic acid \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2770 \N 18295 17162 4397 6659 6449 \N 11195 \N \N 10968 \N \N 16211 6594 4047 4362 \N \N \N 1975 \N 5673 6664 7454 0.85900 HMDB30984 \N \N (215.13019, 2312.2273)(216.13333, 270.56622)(197.12076, 795.89716) C9 H23 Cl3 N14 O5 P2 S \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 9782 9462 9374 \N \N \N \N \N \N \N \N \N 2824 3158 3503 19479 \N \N \N 0.56100 \N \N \N (607.02985, 1110.5729)(608.02875, 221.24857)(609.0356, 1084.5157) Dopaxanthin quinone \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5690 10754 7284 6306 6369 5096 5155 7011 6473 9445 8066 13102 8445 9768 8164 8264 7727 11408 6806 7728 10923 11775 9167 6632 11767 11161 5991 5.30901 HMDB12220 \N \N (1165.2913, 251.96223)(1165.7906, 422.44778)(1166.2947, 332.4637)(1166.7906, 391.4815) Ternatin \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6322 7225 6245 \N \N 8780 7663 8857 10133 9818 9391 6326 3164 5893 7641 10361 9617 9842 10495 \N 8768 \N 9533 \N 10480 9264 8832 5.37400 HMDB40991 C16302 \N (760.4978, 947.6549)(761.4883, 457.29407) Nizatidine \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4537 3413 2612 28747 10242 \N 991 \N 2833 1103 856 20527 19836 17763 \N 1148 \N 5622 4223 4294 807 \N 3170 38388 3373 \N 2149 6.11099 HMDB14723 C07270 \N (1032.3146, 616.68097)(1032.8126, 817.68097)(1033.32, 493.99094)(1033.815, 280.05875) C24 H47 N10 O2 P3 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7337 11342 \N \N 7080 5183 \N 3264 7184 6142 \N \N 8998 11777 15486 \N 11326 \N \N \N \N \N \N \N 8132 \N 1.34801 \N \N \N (601.3465, 349.8375)(602.35144, 115.0975)(603.35675, 484.19168)(583.30804, 494.2683)(584.3038, 151.72363)(623.3289, 170.945) 1-O-Sinapoylglucose \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4415 4912 4856 19371 18106 \N 3235 1617 \N 3859 4082 12023 13425 11582 6696 6441 6151 7424 7109 7937 8683 7110 9762 30008 6111 5532 \N 5.28601 HMDB41175 \N \N (1181.3346, 555.1542)(1181.8351, 793.2417)(1182.3394, 536.6796)(1182.8094, 490.24072) C16 H29 N4 O \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7144 8745 9864 12672 13976 6000 6633 5677 8391 8655 8071 8995 11659 8055 7650 9032 7410 8990 8162 8140 7101 7313 8187 14073 10803 9424 11397 0.82400 \N \N \N (294.24164, 3550.9463)(295.23984, 824.26886) C34 H65 Cl O3 S2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 11647 10394 \N 9523 7314 \N \N \N \N \N 14385 \N 6282 \N 4654 \N \N 8189 \N \N \N \N 11007 \N \N 6964 \N 2.46002 \N \N \N (621.4115, 637.74664)(603.3993, 633.016)(604.40576, 363.76898)(605.4081, 465.18896)(659.37695, 296.8778)(638.43677, 363.87097) C22 H44 N8 S2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 8251 4063 8716 18280 28158 \N \N 1811 \N \N 3129 3562 15286 10097 \N 2841 \N \N 4209 \N \N \N \N 14755 \N \N 4594 1.25201 \N \N \N (485.32205, 1364.0914)(486.3243, 508.15)(487.31018, 385.15445) PC(P-18:1(9Z)/14:1(9Z)) \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 8074 8895 9560 \N \N 7062 7897 8296 9413 10226 9160 \N \N \N 9878 9715 10059 10726 10593 \N 8063 7444 9099 \N 9474 10381 \N 5.37300 HMDB11303 \N \N (1466.0294, 976.1879)(1466.5375, 197.23895)(1467.0234, 760.8637) C17 H33 P S Esi+ 1.8540108 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7169 9198 \N \N \N \N \N \N \N 7637 \N 13470 10993 \N \N \N \N \N \N 5968 \N \N \N 8957 \N 10095 1.85401 \N \N \N (301.21143, 1447.4801)(302.21356, 311.03625)(303.21045, 293.9325)(318.24142, 757.51874) C30 H64 N O P S4 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 11646 10809 \N \N \N \N \N \N \N \N \N \N 3445 6220 22054 \N \N 1237 0.55900 \N \N \N (614.3698, 1778.4017)(615.3669, 549.31335)(616.3553, 515.80164) 5beta-scymnol Esi+ 4.3940487 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6943 \N \N \N \N \N \N \N \N \N \N \N \N 11567 \N \N \N \N \N \N \N \N 4.39405 \N C16260 LMST04030173 (469.3526, 1891.985)(470.3598, 718.30005) C16 H20 N2 O S \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6983 6245 9061 \N \N \N \N \N 6783 7685 8747 \N 12274 11417 13753 16006 12128 7859 9079 \N 6174 8711 7795 \N \N 8193 8174 0.78800 \N \N \N (289.13684, 2608.8545)(290.1416, 868.50323) C10 H12 N O27 P4 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4650 4428 5442 37193 43451 2163 1974 2480 \N \N 2171 9573 16326 11160 7244 7258 1778 4050 4165 4702 \N 3438 \N 30025 3183 3220 3535 0.34200 \N \N \N (702.8627, 4366.2524)(703.8669, 518.59827)(704.8624, 333.56998) Esi+ 5.2570014 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5222 8091 8137 \N 11995 \N 4986 5984 4427 5610 41526 6466 \N 7946 8146 8408 9268 8169 8062 10117 11913 8631 7994 9242 6369 6901 9374 5.25700 \N \N \N (886.5171, 769.5004)(887.5163, 479.90628)(888.51105, 434.75125)(889.5147, 278.475)(890.52075, 771.49335)(891.5258, 475.42334) Heptaethylene glycol \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3922 4370 5215 17105 23940 5034 4784 \N \N 4767 3996 7355 9571 6242 10121 11548 9279 4165 3868 5887 \N 4020 5284 48116 8515 7808 10043 0.42700 HMDB61835 \N \N (327.19794, 532.8617)(328.20578, 111.86936)(344.2263, 781.9908)(345.2262, 106.91158)(349.1837, 1421.37)(350.1872, 224.22607) C7 H8 Cl N2 O13 P3 S \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2563 16110 22432 \N \N \N \N \N \N 3980 7663 5112 2858 \N \N \N \N \N \N \N \N 14343 \N \N \N 0.35600 \N \N \N (488.87167, 3126.6538)(489.88147, 345.3238)(490.86856, 1132.8512) DAT(16:0/22:0(2Me[S],4Me[S])) \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 8250 9282 6361 6822 6931 11394 9620 10484 10517 10796 7068 9933 3930 7581 11321 12938 12932 \N 11482 7232 8318 9930 12009 \N 11709 10358 7766 6.18398 \N \N LMSL03000005 (969.6786, 369.73602)(970.6841, 233.47998)(971.695, 389.8804)(972.61865, 259.40625)(973.6189, 165.50458)(951.59314, 247.392) Foeniculoside VII \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 16148 \N \N \N \N \N \N 10485 9787 \N \N \N \N \N \N 5924 \N \N 7174 \N \N 9594 6874 0.36500 HMDB41546 \N \N (349.18475, 1886.8457)(350.1897, 319.81003)(351.1966, 1183.1)(331.18207, 165.19499) C10 H20 Cl2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4594 \N \N \N \N \N 5614 \N 7512 3069 \N 23788 \N \N \N \N \N \N 12078 \N \N \N 9877 \N \N \N \N 0.46500 \N \N \N (211.10037, 1284.1243)(212.1041, 89.71)(213.10623, 881.20856)(193.08261, 992.36566)(233.0858, 99.59) endo-1,4-beta-Xylanase \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 10135 8836 \N 7129 6891 10311 11045 10093 10033 9612 9578 10633 11838 11247 9168 7953 7725 11017 10888 9704 9664 8968 9934 6586 9966 10390 9511 4.80901 HMDB40436 \N \N (547.39856, 145.5681)(564.4204, 163.73457)(569.3763, 877.3753)(570.38385, 360.3469) C36 H58 N20 O P \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4857 14590 18570 \N \N \N \N 2220 \N 7761 12215 8451 \N \N \N \N \N 3941 \N \N \N 14468 \N \N \N 4.65403 \N \N \N (818.49207, 554.33563)(819.4925, 321.31555) PG(15:1(9Z)/0:0) \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 17006 18268 16795 \N \N \N \N \N \N \N \N \N 8079 8607 9154 \N 3588 2879 3237 0.35700 \N \N LMGP04050018 (469.25696, 3644.1467)(470.2653, 453.45444) C59 H74 N7 O5 P \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 9126 9196 8715 12976 15298 8132 8364 7878 11629 9734 9454 13761 11578 11456 8486 9081 9810 10178 9859 8651 7384 7765 9714 11608 9402 7543 8336 6.01199 \N \N \N (992.55585, 632.32446)(993.55676, 416.47995)(994.5656, 180.47035) C52 H108 N9 O10 P4 S2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 18076 17116 14381 \N \N \N \N \N \N \N \N \N 8215 8348 10978 \N 4015 3596 3753 0.35700 \N \N \N (604.338, 2365.3035)(604.8405, 1365.9857)(605.33704, 716.38007)(605.84143, 143.47) C34 H55 N2 O2 P \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 17514 20428 \N 394 1289 \N \N 3122 13331 17737 13560 6622 7993 \N 7441 8830 8365 5156 \N 6825 31126 6010 5059 6355 5.03200 \N \N \N (555.40826, 1969.6614)(556.4098, 852.7542) PS(18:0/0:0) \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 19619 17006 16062 \N \N \N \N \N \N \N \N \N 6827 7319 7549 \N \N 2354 2126 0.35400 \N \N LMGP03050006 (526.30493, 1354.1626)(527.30005, 493.19122)(528.29395, 2030.9199) C32 H58 N9 O7 S \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 15587 11132 10361 \N \N 7658 \N \N \N \N \N \N \N 7894 13535 \N \N \N 6482 \N \N \N \N 6302 \N 3.20001 \N \N \N (713.93933, 377.06497)(714.94434, 146.35376)(715.94995, 453.31747)(716.4572, 233.78499)(717.44354, 335.71)(695.41473, 231.53127)(735.4256, 296.29855) C11 H31 N8 S2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 11130 14884 \N \N \N \N \N \N \N \N \N 7872 9375 8659 \N 1691 \N 5311 \N \N 20218 \N \N \N 3.18401 \N \N \N (679.4291, 977.96875)(680.43243, 400.79254)(681.4209, 359.05627) C49 H105 N4 O18 P3 S \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 14701 14151 11685 \N \N \N \N \N \N \N \N \N 7261 8555 \N \N \N 3022 \N 0.35800 \N \N \N (582.32526, 2407.6934)(582.8283, 1346.41)(583.33075, 753.00836) Etretinate \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5167 5334 7547 7583 11080 \N \N \N \N \N \N 5515 7444 5165 11861 11675 11549 \N \N \N \N \N 3875 47297 4843 7031 5647 0.47300 \N \N LMPR01090046 (355.2261, 418.77417)(356.2242, 157.60857)(372.25708, 1209.1238)(373.25488, 242.43614)(377.21255, 1352.9595)(378.2153, 319.02188) Alfentanil \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 9643 8304 \N \N 8289 \N \N \N 6452 11146 9536 9016 \N \N 9158 \N 7235 \N \N \N 8443 23627 1.04100 HMDB14940 C08005 \N (209.13463, 415.61)(417.25302, 1127.1982)(418.25598, 427.91544)(419.25842, 1325.7845)(434.26468, 125.56222) C55 H75 N5 O6 P2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 9385 9732 9381 8831 7636 7592 8246 7998 10825 9590 7995 13982 10093 10858 9995 10881 11053 11920 12367 9098 12254 12109 15582 6654 13346 10417 9400 5.25201 \N \N \N (964.5262, 868.2405)(965.53033, 503.71152)(966.54364, 176.50742) C37 H64 N6 O2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7579 \N 9162 20180 25461 5240 5682 \N \N 4936 8192 13436 17204 11867 \N \N 5206 \N \N 5351 \N \N 2563 14027 \N \N \N 5.17702 \N \N \N (625.5157, 672.7406)(626.5191, 291.48666)(627.51965, 61.24) C56 H118 N5 O16 P4 S \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 16342 15862 15636 \N \N \N \N \N \N \N \N \N 6011 5996 \N 24118 2206 5035 2599 0.49500 \N \N \N (637.36945, 1297.8845)(637.87244, 830.44653)(638.3731, 375.83005)(638.87177, 164.94167)(648.362, 788.31)(648.8608, 655.04)(649.3559, 372.66) > limit Esi+ 5.3939924 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 9267 \N 8938 \N \N \N \N \N \N \N 11530 10650 \N \N 10232 10562 \N 12611 \N \N \N \N \N 10395 \N 5.39399 \N \N \N (1456.0511, 510.37997)(1456.5369, 63.89)(1457.0437, 271.5225)(1467.0328, 698.34) 6'-Methoxypolygoacetophenoside \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 11203 12438 13064 13582 10541 8729 8460 8953 9539 9933 9336 13592 14835 13156 9293 10916 9433 9497 \N 11310 9473 10378 10396 8982 \N 10045 8424 5.41600 HMDB35476 \N \N (1119.3014, 550.4432)(1119.801, 694.41406) C33 H69 N14 P \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3271 \N \N \N \N 3193 \N \N \N \N \N \N 47292 \N 11738 \N 6488 5652 6821 6172 5752 \N \N \N \N 6.78194 \N \N \N (693.56036, 1169.8544)(694.5723, 530.49) C57 H116 N27 O12 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 19400 19894 22163 8393 3010 7412 7602 6848 17207 16223 14863 6262 8684 6734 3943 3564 4000 8254 8348 8252 12874 12747 14124 25721 8550 7449 7050 5.10301 \N \N \N (1371.9373, 909.9655)(1372.9414, 726.6997)(1373.9424, 294.60925)(1394.9559, 628.0799) C49 H93 N23 O18 P3 S3 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 9264 10472 10478 17601 16212 \N 7417 7661 8005 9020 8184 14873 17095 16209 \N \N 8227 9824 8695 9287 6644 6057 7452 19836 8920 \N \N 5.40801 \N \N \N (1481.556, 274.59225)(1482.5593, 175.26227)(1463.5411, 469.9846) PC(14:1(9Z)/P-18:1(11Z)) \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 11727 11214 13606 \N \N 9354 9700 8589 10034 11310 10616 \N \N \N 10139 11318 11234 11496 13655 13153 9682 8917 10001 \N 11159 11727 11775 5.36500 HMDB07930 C00157 \N (1450.0481, 500.75903)(1450.5354, 290.46478)(1451.0404, 547.7624)(1451.541, 329.68097) C10 H17 N4 O24 P4 S3 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5389 5245 \N \N 19279 \N \N \N \N \N \N 7082 10684 7166 \N \N \N 3434 \N 3889 \N \N \N 40180 \N 7556 \N 1.34701 \N \N \N (399.42383, 2924.2898)(399.92545, 110.75299)(400.42792, 530.37506) Lys Val Lys \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 14831 15724 11518 5487 \N 6313 \N \N 7957 12840 21920 19276 7708 \N 9249 \N 9532 6586 7778 \N \N 14567 7922 8258 \N 6.16898 \N \N \N (1120.8191, 615.98816)(1121.3262, 391.9047) C9 H10 N8 O6 P3 S2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 16400 16267 15236 \N \N \N \N \N \N \N \N \N 6622 6057 7194 19682 \N \N 1465 0.51200 \N \N \N (483.94577, 2725.0837)(484.94482, 395.49377)(485.94315, 285.57855) C13 H24 N9 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 10749 8334 19292 \N \N \N \N 6072 3014 \N \N 4864 \N 26018 \N \N \N \N \N \N \N \N \N \N \N \N 1.35801 \N \N \N (307.22177, 4140.4385)(308.2237, 799.9286)(329.1673, 88.85) 3-O-trans-Feruloyleuscaphic acid \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 8925 7656 13908 11723 \N 10929 \N 11696 12776 9571 9867 \N 11246 \N \N \N \N \N \N 17598 10124 10407 1.03600 HMDB31837 \N \N (687.39746, 371.50925)(688.4013, 128.50769)(689.3969, 387.96765)(690.39575, 165.89078)(691.3927, 391.3685)(669.38464, 274.26385) Esi+ 0.3710022 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 4773 5196 4480 16048 117072 4937 5127 4558 \N 6199 4849 \N \N 3808 3771 2896 4485 8319 7510 \N 7177 7561 10601 \N 4771 4243 \N 0.37100 \N \N \N (238.23317, 3200.9553)(239.2333, 458.2943)(240.22978, 274.59125) C53 H79 N12 O2 P3 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 12890 14843 16108 \N \N \N \N \N \N \N \N \N 9049 8177 9207 26965 2845 2414 \N 0.47400 \N \N \N (505.2869, 197.115)(1009.5755, 177.51666)(1010.5785, 120.05)(513.80396, 828.4678)(514.3046, 643.0412)(514.8073, 142.10374) C29 H62 N5 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 13002 13324 13363 7868 8422 2388 1693 \N 10721 10259 11123 13055 15159 13807 \N \N \N \N \N \N 5165 4623 5256 39792 13335 12380 13098 6.40499 \N \N \N (481.5078, 891.04407)(482.5078, 330.482)(503.48868, 727.202)(504.4873, 276.6579) Esi+ 6.342984 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 11270 12568 13780 \N \N 9651 11466 5929 13390 12431 12300 \N \N 11123 \N \N \N 6707 7745 \N 27730 8030 11715 \N 9963 10966 8702 6.34298 \N \N \N (1120.3121, 342.29)(1120.8047, 537.60895)(1121.3148, 324.38782)(1121.7965, 207.79707)(1131.7992, 516.8445)(1132.3073, 282.63) C44 H65 N9 O4 P2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 11061 10951 11465 \N \N \N \N 12782 \N \N \N \N \N \N 9729 \N 11484 10506 12591 \N 11768 11079 \N \N 12534 \N \N 6.06398 \N \N \N (846.4703, 1022.4402)(847.47485, 602.2255) Lathosterol \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1275 \N \N \N 11566 \N \N \N \N \N \N \N 8585 \N \N \N \N \N 4158 4760 \N \N \N 38445 \N \N \N 5.03600 HMDB01170 C01189 \N (795.6887, 302.12668)(796.69025, 147.19)(387.35706, 355.18335)(404.3827, 288.23)(409.34244, 1925.0951)(410.34805, 591.7883)(411.34192, 192.96) C60 H80 Cl3 N30 O5 P S \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 9326 10071 25403 25790 6392 \N 7189 7688 6793 9156 \N 20098 21009 6863 8669 \N 9721 \N 9329 \N 5233 \N \N \N 6988 \N 5.36500 \N \N \N (1469.547, 490.80353)(1470.5494, 208.01765)(1451.5419, 469.75415) C9 H25 N4 O S \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 10202 11129 12450 \N \N 9458 9774 9764 11917 11706 12100 9558 16211 10498 3155 10393 9981 16300 16685 19360 \N 15462 16389 \N 7844 7645 7968 0.44800 \N \N \N (238.23329, 2806.604)(239.23457, 543.26)(240.22978, 786.69904)(260.16418, 173.90778) C11 H7 N6 O10 P2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 19216 18362 17321 \N \N \N \N \N \N \N \N \N 7086 8958 9140 \N \N \N 1724 0.35400 \N \N \N (445.98355, 357.9425)(483.93262, 4345.2974)(484.93362, 463.15283) hydroxyrepaglinide \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 14674 16137 14035 \N \N \N \N \N \N \N \N \N 6051 5777 7904 17277 \N \N \N 0.50300 HMDB60979 \N \N (235.134, 126.92)(469.26898, 2701.2986)(470.27368, 428.01715)(471.27203, 411.1186) C17 H9 N2 O21 P3 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 18915 18064 18137 \N \N \N \N \N \N \N \N \N 7740 7436 8081 24905 1989 \N 2398 0.50300 \N \N \N (670.8981, 2984.2002)(671.8999, 418.5134) Colistin \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 10941 11850 \N \N \N \N \N \N 12676 12520 15087 \N \N \N \N \N \N \N \N 10923 9856 6.18594 HMDB14941 C13768 \N (1155.7781, 784.1086)(1156.276, 777.4628)(1156.7762, 928.86145) PA(O-16:0/0:0) \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2884 \N \N 19298 25985 \N \N \N \N \N \N 8504 11725 \N 5133 5631 6778 \N \N \N \N \N \N 30486 \N \N 3932 1.37200 \N \N LMGP10060005 (815.5099, 418.43604)(816.515, 166.61002)(397.27225, 459.48444)(398.27103, 101.10333) C4 H3 Cl N2 O11 P2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3375 18978 27469 \N \N \N \N \N \N \N 9151 4814 \N 4293 \N \N \N \N \N \N \N 17788 \N \N \N 0.35600 \N \N \N (352.8969, 4138.8687)(353.8984, 220.09714)(354.89313, 1435.3) Kanzonol I \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 13548 14144 11192 21310 21847 12084 12957 11201 11509 11856 9942 20051 19099 19482 8430 8405 10066 9738 8671 10023 6456 7246 8476 15078 7484 11809 10333 6.72796 HMDB40606 \N \N (873.4503, 571.0689)(874.45776, 318.12518)(875.46576, 370.65475) Met Glu Cys \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 18672 20458 17685 \N 2269 8069 15565 16379 9234 8148 17534 \N \N 14110 4229 3702 \N \N 7335 18599 \N 18284 \N \N 5186 \N 17426 5.44700 \N \N \N (1166.2992, 213.57501)(1166.7913, 504.66666)(1167.3033, 351.6422)(1167.8008, 508.8156) C4 H11 Cl2 N5 O8 P2 S \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 17095 16792 19063 \N \N \N \N \N \N \N \N \N 7580 7670 8705 18719 3504 \N \N 0.49400 \N \N \N (421.92413, 2150.79)(422.92822, 161.8)(423.92264, 1534.9263) C54 H71 N6 O3 P2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1686 4353 \N 32177 29531 \N 4009 \N 7128 \N 2496 25998 23565 20857 \N 3022 3889 9264 9606 5964 \N \N 5720 34409 7482 4288 \N 5.02901 \N \N \N (914.5135, 459.3711)(915.5158, 294.5337)(916.5207, 76.332344)(938.51215, 157.29945)(939.5189, 110.487144) C36 H5 N3 O30 P4 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 8052 16945 16580 \N \N 5429 \N \N \N 10896 14189 \N \N \N \N \N \N \N \N \N \N 14690 \N \N \N 5.37602 \N \N \N (1083.798, 1242.4357)(1084.7854, 416.26285) C29 H20 N9 O17 P2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 8438 8067 9412 21327 24241 6093 6567 6286 8355 7801 6809 \N 19515 15651 11119 12532 11223 12406 11738 11703 16093 15185 16931 30931 9195 9170 8587 5.25900 \N \N \N (829.05273, 1648.3153)(830.0537, 583.9812)(831.05414, 140.79169) Dibekacin Esi+ 1.146 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 15098 \N \N \N \N \N \N \N 9214 \N \N \N 13253 \N \N \N \N \N \N \N \N \N \N 1.14600 \N \N \N (452.94223, 919.87006)(453.277, 881.76)(434.26138, 719.1533)(469.29605, 1374.8232)(470.2985, 589.9267)(474.2485, 1934.4551)(475.262, 816.22) DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0) \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 9519 9913 9829 34452 35146 3220 3238 \N 7815 7376 6671 8951 25525 20578 \N \N 6988 9598 4246 \N 5093 \N 6731 38432 8087 7530 7052 5.30619 HMDB07787 \N \N (1452.0437, 650.0082)(1452.5464, 396.89636)(1453.0382, 384.16995)(1453.5532, 137.95764) C31 H68 Cl N19 S \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 12573 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5.36508 \N \N \N (774.5408, 1261.75)(775.5396, 758.3)(776.5368, 733.47)(812.5081, 778.73)(813.516, 449.37)(814.504, 403.4)(796.5137, 1147.04) C34 H50 N28 O6 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 10734 13328 11713 21437 20199 12616 12918 11516 11412 9676 10164 20704 20884 22278 9004 10520 10661 9398 10361 8533 8803 6731 7363 14649 11928 12452 12500 7.09094 \N \N \N (947.44965, 253.75334)(969.43604, 551.18854)(970.4409, 249.28108) C59 H10 N5 O9 P4 S \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 13084 13928 13520 3360 3503 15230 14611 15919 15530 15177 14743 8620 6877 8160 13189 13621 12997 14148 13695 11549 14016 13686 15340 \N 16336 15660 13867 6.07898 \N \N \N (1088.9221, 1674.6245)(1089.9253, 1231.1172)(1090.926, 569.61115)(1091.9264, 186.52791) Esi+ 0.5540025 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 18096 17186 17967 \N \N \N \N \N \N \N \N \N 6345 5812 6286 28840 \N \N 1477 0.55400 \N \N \N (599.69336, 2479.2974)(600.6971, 497.2375)(601.68097, 784.37286) Esi+ 6.265977 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 10123 10093 12291 28562 32033 7129 \N 7324 7722 8585 8960 15970 20569 18061 8375 9685 10685 10614 9234 12787 8812 10293 9374 26575 10142 8865 9809 6.26598 \N \N \N (1550.6127, 589.2139)(1551.6171, 356.53464) C5 H2 Cl O15 P3 S5 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 17669 18379 17883 \N \N \N \N \N \N \N \N \N 6094 5306 5874 29832 \N \N 1573 0.54900 \N \N \N (590.70276, 2051.43)(591.7037, 429.05374)(592.6882, 1216.6776) C51 H82 N10 P2 S \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 12889 \N \N \N \N \N \N \N \N \N \N 6.20791 \N \N \N (929.5991, 706.01)(930.6034, 421.13)(931.595, 169.74)(951.5981, 291.5)(952.6016, 270.48)(953.5961, 222.6) C46 H43 N3 P2 S \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 15426 \N 14936 28306 \N 11644 10376 11511 \N 11714 11009 \N 23532 \N 10994 9938 9768 12351 \N 11563 10050 7702 12018 \N 14194 11767 10861 5.36200 \N \N \N (1463.537, 481.11655)(1464.5415, 492.8055)(1465.5441, 420.95654)(732.2859, 153.3347) Esi+ 0.5290028 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 15792 16764 15797 \N \N \N \N \N \N \N \N \N 5211 \N 5862 19788 \N \N \N 0.52900 \N \N \N (542.64594, 2821.3167)(543.6499, 492.86832)(544.6468, 377.50333) Bis (2-hydroxypropyl) amine \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 11424 9432 12303 24037 27989 8351 9093 8092 10730 12041 12877 14260 17590 13013 24361 25879 \N 9454 8711 8958 8002 9574 8101 30763 6127 5672 6655 0.35700 \N \N \N (134.11638, 2603.779)(135.11409, 117.538055)(116.10323, 909.23627) C22 H53 N10 P4 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 20690 20302 20436 \N \N \N \N \N \N \N \N \N 10551 9178 9859 31693 3860 3281 3449 0.48700 \N \N \N (1185.6799, 551.1457)(582.34705, 3555.3938)(583.34973, 968.4159) C28 H49 O4 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5457 3944 18348 21719 \N \N 2988 5308 \N \N 13096 15623 13328 \N \N 8088 10067 9503 9082 7211 \N \N 67658 8260 7101 \N 5.03101 \N \N \N (450.36893, 2145.0586)(451.3743, 929.2065)(452.376, 210.71687) C18 H45 N8 O P2 S \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 8726 \N 9507 \N \N 8310 9165 7841 17461 17452 16618 \N 13889 11969 31468 32924 15812 9655 10433 9935 10626 9699 11663 \N 11375 9955 10107 2.93202 \N \N \N (484.29852, 248.85501)(501.30856, 1298.19)(502.31238, 725.27545)(503.31033, 705.99) C8 H16 O \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 17087 \N \N \N 4114 \N 6874 \N 11029 8180 13928 13723 \N 5908 \N \N \N \N 6367 51904 11768 11922 12051 1.57700 \N \N \N (129.1247, 711.146)(111.11584, 3508.134)(112.11431, 347.92465) C18 H5 N4 O24 P \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 17336 16426 16994 \N \N \N \N \N \N \N \N \N 7271 5981 7331 23790 \N \N \N 0.51100 \N \N \N (692.91016, 3416.5757)(693.91394, 495.2343) C30 H63 N2 P \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 9729 10229 12753 8044 \N \N \N \N 6997 7995 8636 \N 18459 \N \N \N \N \N \N \N \N \N \N 50548 10443 9941 10322 5.18401 \N \N \N (483.48987, 1269.7576)(484.50305, 814.2144)(485.50464, 221.39143)(505.46426, 568.6092)(506.46487, 214.20082) C37 H52 N29 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 13555 13488 12443 23499 22012 12561 14434 8784 13635 14158 12897 21347 22355 20655 8240 9636 10478 10100 \N 8873 8610 10227 13772 18985 10931 9224 10717 5.15101 \N \N \N (903.5029, 543.3385)(904.5027, 316.36502) C10 H9 N3 O24 P3 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 18510 18173 18482 \N \N \N \N \N \N \N \N \N 7944 7398 8913 27385 2634 \N \N 0.49700 \N \N \N (648.88635, 3520.6736)(649.8893, 492.755) C37 H69 N O4 P \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6314 8745 11493 27764 33703 \N 5637 8482 4014 3342 3952 18537 24209 19941 10281 10668 14805 11786 \N \N 10344 10651 13068 39615 11882 11143 13573 6.41897 \N \N \N (623.5031, 836.56)(624.5077, 358.42252) C59 H17 N16 O26 P2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 12142 12892 15575 22191 16575 6663 7251 7291 11155 11889 12682 13417 21542 14622 10206 11269 9862 12345 12993 13620 17859 15294 18379 40372 9576 9654 9674 5.12801 \N \N \N (1428.0046, 1029.9004)(1429.0085, 902.1961)(1430.0116, 428.96484)(1431.0154, 118.25371)(1449.988, 701.1812)(1450.9906, 623.51917)(1451.9862, 298.4515)(1452.984, 72.68609) C39 H80 N O S \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 14521 14634 16361 12134 \N 13762 13589 13039 14040 14340 14731 15338 17294 14887 12246 \N \N 14834 14725 16069 12843 12854 13130 7842 14479 14984 \N 6.05600 \N \N \N (611.6029, 1839.2488)(612.607, 728.4891)(613.6059, 152.79182) C14 H12 N2 O16 P S \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 18432 19100 17840 \N \N \N \N \N \N \N \N \N 6935 6630 7820 22508 \N \N \N 0.52800 \N \N \N (527.9715, 3013.4297)(528.9727, 547.0872)(529.9731, 364.13998) Xestoaminol C \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2898 \N \N \N 1042 \N \N 660 \N 11649 13736 10015 977 \N \N 10604 10817 10146 \N 803 \N 97275 \N \N \N 1.09201 \N \N LMSP01080033 (459.4873, 2198.12)(460.4904, 705.23)(230.24585, 4287.272)(231.2461, 752.57745)(232.24562, 175.2875)(252.1807, 178.78) C4 H5 Cl N O16 P2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 19264 28950 \N \N \N \N \N \N 4782 9383 5483 \N \N \N \N \N \N \N \N \N 17476 \N \N \N 0.35600 \N \N \N (420.88382, 4883.1387)(421.88782, 290.14667)(422.8811, 1670.0684) C12 H34 N11 O3 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 10107 9187 6814 24735 16468 8509 14602 9118 18632 12098 4891 16861 30556 43952 9486 11971 14249 11576 12174 9808 10006 11728 11756 21868 12715 9622 11385 5.03901 \N \N \N (381.29245, 774.952)(382.29495, 138.41779)(419.2487, 1374.6487)(420.25333, 291.94296)(421.2363, 1388.8799) Ceanothine C \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 15213 19265 \N \N \N \N \N \N \N \N \N \N 21049 \N 2459 \N \N \N 5218 \N 22450 \N \N \N 1.10000 HMDB29340 \N \N (236.15816, 788.5283)(236.65376, 132.27)(237.15814, 1056.6234)(471.29727, 815.99335) C42 H59 Cl N4 O5 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 13702 \N \N \N \N \N 15526 \N 14013 \N \N \N 13651 15179 \N 13675 15864 \N \N 12630 \N \N 16712 \N 12426 1.02900 \N \N \N (368.24176, 1998.6599)(735.4234, 396.35297)(736.4315, 226.125)(737.4259, 256.815) C16 H2 N O30 P3 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 13322 22455 \N \N 6414 \N \N \N 7070 1781 \N \N \N \N 4088 \N \N \N 14922 9300 8778 \N 59743 7966 \N 16752 5.66099 \N \N \N (781.7932, 2084.26)(782.803, 669.99)(783.8161, 157.75334) Esi+ 0.47200242 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 8000 7748 9261 54913 87014 6192 6623 7057 5286 5586 5808 13071 21880 13467 5114 6008 5756 10092 11318 12037 6061 5702 5891 60190 3097 2918 3279 0.47200 \N \N \N (221.23965, 4009.0781)(222.2425, 450.17108) C27 H47 N4 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7168 4663 19439 \N \N \N \N 5549 \N 7389 14457 17220 16404 \N \N \N 10267 10378 11390 7736 \N \N 69645 9268 7120 \N 5.03102 \N \N \N (428.38818, 308.31134)(450.369, 2015.6588)(451.37363, 859.01196) C43 H89 N6 O \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 12759 13161 17103 4140 6629 \N 513 \N 5449 5684 6082 9575 14851 9449 \N \N \N \N \N \N 3359 2871 2612 148464 5172 5524 5178 3.75202 \N \N \N (706.7074, 685.2854)(707.7103, 440.33496)(708.709, 254.905)(728.6987, 1400.7257)(729.70184, 724.7526)(730.69934, 185.2225)(731.701, 285.42) C19 H48 Cl N12 O6 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 18619 20751 18152 \N \N \N \N \N \N \N \N \N \N 6808 7911 29075 \N \N 1597 0.54700 \N \N \N (576.3608, 2561.5828)(577.3547, 673.3757)(578.3474, 1021.20856) C46 H92 N23 O23 P2 S3 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7800 13952 15630 41177 \N \N 9271 8570 11810 13485 \N 12783 37327 13361 12541 15793 14588 \N \N 8438 5593 11388 4730 29632 6064 15006 \N 5.57000 \N \N \N (1493.8467, 328.1905)(1494.8519, 381.2195)(1495.8583, 313.92474)(1496.5754, 143.88174)(1497.5563, 65.09699)(1510.5712, 112.80058) C5 H3 Cl3 N3 O11 P2 S5 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 19061 19740 18573 \N \N \N \N \N \N \N \N \N 6559 5732 6421 40536 \N \N 1358 0.56300 \N \N \N (608.70197, 1052.7412)(609.70184, 219.03142)(625.73, 1201.3638)(626.73254, 256.555)(627.7152, 1223.1388)(628.7132, 117.458336)(629.7145, 758.18) C49 H67 N13 O \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 11632 11321 13613 34413 42343 9291 8846 8496 7607 \N 8767 21491 29216 21955 9276 10008 9683 11020 11347 12433 8395 10015 9813 39040 8092 8669 7523 4.67001 \N \N \N (854.5673, 851.2335)(855.5685, 518.1462)(856.5631, 130.6) C53 H74 N4 O8 P4 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 17112 \N 12202 22370 23325 12434 13899 13143 13886 \N 12611 24009 \N 23599 11236 \N 12034 14642 13148 12224 9335 \N 8164 15852 \N 14164 11305 6.74397 \N \N \N (1019.4528, 621.1405)(1020.4622, 364.31577)(1021.4779, 128.35579) C22 H52 N5 O3 S \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6168 \N 6404 28170 31572 5148 4197 \N 7296 6976 7513 22300 24884 19468 10813 11729 8695 12143 14040 12036 8920 8155 10576 75489 9535 10777 8838 5.03501 \N \N \N (467.38663, 2510.3625)(468.39062, 658.2328)(469.38837, 364.4212)(449.36612, 652.679) C22 H25 N5 O21 P3 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 15413 16299 16320 16251 15955 13182 14364 14435 17477 16293 13542 12882 18147 18953 12016 14022 14240 15778 16244 14242 14497 14434 15913 11939 14982 15582 14676 5.52100 \N \N \N (1594.0776, 131.58075)(789.03265, 741.4174)(790.0362, 133.90147) sec-Butylamine \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 19730 8783 8267 \N 7328 5861 13059 \N 7176 9578 20886 \N 24250 \N 13164 \N \N \N 2843 58086 \N 14740 13441 0.35700 HMDB32179 C18706 \N (74.096436, 5033.2847)(75.097275, 271.17267) C31 H54 N7 O4 P2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 13642 \N \N 20806 19579 \N \N 9982 \N 11849 12773 17477 17875 12368 \N \N \N \N \N \N \N \N \N \N \N \N \N 1.03201 \N \N \N (651.3773, 400.43112)(652.3878, 152.08626)(633.37067, 618.3811)(634.37085, 303.3011)(635.37524, 639.62) C22 H28 N O2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 12375 \N \N \N \N 12879 \N 9537 20907 24439 21674 12312 \N \N \N \N \N \N \N \N 13188 \N \N 9731 \N \N \N 1.02901 \N \N \N (169.12018, 708.74664)(337.22003, 1347.3911)(339.221, 3316.0178)(340.2221, 943.8923)(375.19644, 1785.0067) > limit Esi+ 6.3389783 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 14934 15466 20308 19034 \N 14379 12752 15202 14136 16576 16936 15464 21948 16869 11277 12358 9242 11951 13395 14882 14466 13076 13625 27077 13483 13388 14124 6.33898 \N \N \N (1483.1401, 445.06152)(1483.6432, 593.3497)(1484.1289, 870.71545)(1484.6073, 360.00757)(1485.0787, 519.57355) C39 H68 N3 O3 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 8662 11339 \N 34796 46614 9824 \N 8888 13070 7541 8447 18174 23524 20425 \N 7907 \N 4974 \N \N \N 9887 3295 34216 \N 2882 \N 6.00199 \N \N \N (627.53516, 765.6639)(628.5311, 349.49664) Esi+ 5.5729995 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 21473 13229 \N 14039 15514 14220 13056 18048 12159 14367 18310 15434 12819 18216 15538 13422 15444 16020 14722 14275 11785 \N \N 18397 15127 5.57300 \N \N \N (1116.295, 294.3818)(1116.79, 489.6255)(1117.2999, 560.9159)(1117.7979, 574.66785)(1127.3113, 258.00684)(1127.8069, 480.9368)(1128.3154, 365.24817)(1128.7828, 446.0643) C37 H75 N4 O4 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 10867 11831 10059 \N \N 9450 \N 9493 10956 12247 10618 9515 9321 9023 26199 61977 14975 16646 15374 14681 21360 21246 21751 6878 12002 10907 8972 5.79299 \N \N \N (640.58673, 868.34247)(641.5871, 391.52124)(642.5881, 70.93631) C25 H39 N5 O P \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 17386 \N \N \N 13908 14103 14173 14934 16357 14394 \N \N \N \N \N \N \N \N 14320 \N \N \N \N \N 16204 16939 3.18402 \N \N \N (457.29672, 491.56998)(458.29736, 140.808)(459.30576, 30.980001)(474.3234, 1000.61993)(479.47662, 825.84503)(480.27917, 100.672226)(481.2602, 1160.5667) [12]-Gingerdione \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 29246 35475 \N 4514 \N \N \N \N \N 8093 6501 \N \N \N 4137 \N \N \N \N \N 19053 \N \N \N 1.92902 HMDB39278 \N \N (377.26633, 2590.526)(378.27048, 708.4501)(379.2675, 441.29666) C48 H44 Cl3 N20 O22 P4 S2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 9179 8472 10535 32709 36113 3979 6926 6660 9255 9073 9585 14361 28588 21337 14550 14492 15438 11137 13414 16011 17333 11735 15025 46454 10475 10521 10926 5.27601 \N \N \N (773.5271, 138.79)(1546.079, 794.554)(1547.0825, 779.57294)(1548.082, 436.5404)(1563.0835, 478.75)(1568.0642, 632.29)(1569.0671, 637.7637)(1570.0532, 565.4869) C12 H Cl2 O11 P3 S4 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 17687 19629 17660 \N \N \N \N \N \N \N \N \N 6851 5935 7227 32826 \N \N \N 0.56300 \N \N \N (612.70593, 2054.1958)(613.7081, 417.12143)(614.7037, 1640.4772)(615.7072, 144.09666)(616.69037, 277.93) Germanicol cinnamate \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 29405 34530 \N \N 4471 \N \N \N \N \N \N 7226 \N \N \N 8439 9184 \N 5974 \N 24142 \N \N \N 5.62800 HMDB34514 \N \N (1135.8293, 764.7963)(1136.3317, 458.92126)(1136.8223, 473.815) C45 H35 Cl2 N27 O21 P2 S3 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 16046 17596 17063 \N \N \N 16041 13543 \N \N 14792 \N \N 16262 \N \N \N \N \N \N \N \N 14405 \N 14838 14895 14400 5.34701 \N \N \N (759.5111, 661.1709)(760.00903, 519.04095)(760.50287, 660.7609)(1518.0588, 432.67874) C20 H50 N7 O P2 S2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 21963 24014 22357 \N \N \N \N \N \N \N \N \N 9556 7943 9536 26683 \N 2015 \N 0.52500 \N \N \N (531.2969, 295.33286)(513.29535, 2712.32)(514.2996, 563.82623)(515.2967, 396.0575) 17-Propyl-5alpha-androst-2-en-17beta-ol \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7909 18610 38621 \N \N \N \N \N \N 6891 10056 \N 24570 26246 \N 5065 \N \N \N \N 2445 \N \N \N \N 1.14201 \N C14933 \N (317.28094, 2588.7476)(318.27954, 642.06116)(299.26828, 2118.9946)(300.2734, 565.402)(301.27203, 191.7775) C22 H44 N2 P2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 14928 \N \N \N 41114 9062 9359 12387 8122 9068 7633 \N 29448 \N 8830 \N 9340 16572 \N \N 8457 8186 9661 55629 \N 8866 15215 1.91401 \N \N \N (399.3043, 1629.0032)(400.30798, 416.06165)(401.3122, 38.5) C30 H59 Cl3 N2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 15302 5315 9695 32796 34567 12522 13164 3989 11567 11915 8196 28541 26961 20658 14124 12759 15999 15768 16823 17196 8606 11732 17645 \N 15009 13418 15533 5.03501 \N \N \N (554.39825, 1734.4843)(591.3365, 1082.6506)(592.3435, 453.74115)(593.3339, 910.3954)(594.3397, 311.47116)(595.34076, 583.5101) Montecristin \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 14135 15052 15456 19819 22119 16617 14598 14013 17876 18780 19072 23686 15238 17251 12967 10309 14407 14267 15356 10569 14630 18128 18751 16871 13016 12574 10799 5.36400 HMDB29795 \N \N (575.50165, 654.17554)(576.5024, 278.6304) C28 H55 Cl3 N7 O \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5834 13138 \N 10230 \N 10663 \N 13494 \N 9228 \N 26506 \N 7500 \N \N 10640 \N \N 49972 16520 \N \N 1.03701 \N \N \N (611.36224, 379.72726)(612.3571, 151.76271)(613.3589, 424.5963)(593.3489, 553.44086)(628.3825, 188.46) C17 H36 N6 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7456 33875 43720 \N \N 5639 \N \N \N 14906 20030 15582 \N 10552 \N \N 7006 10511 4938 \N \N \N \N \N \N 3.29102 \N \N \N (326.34262, 1204.9835)(327.33817, 456.7425)(328.32773, 196.93001)(342.3327, 276.04456)(343.33026, 83.92624)(347.28876, 670.31274)(348.288, 205.96) KDNalpha2-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 17478 19409 16643 \N 9880 16657 17875 16212 15351 11660 16067 14520 12732 17429 14000 14319 16315 17151 17702 16521 15249 17010 16755 \N 17610 18970 16583 5.53600 \N \N \N (1222.8007, 445.56363)(1223.8057, 252.55559)(1224.8107, 336.3064) C14 H35 Cl N12 P \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 27414 26395 27145 \N \N \N \N \N \N \N \N \N 11948 12767 12932 30248 4438 4183 5052 0.49800 \N \N \N (438.26337, 3000.5469)(439.25763, 516.884)(440.25195, 881.013) Esi+ 5.276005 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 9572 12188 14838 25045 33171 8619 7880 6622 10558 8680 10019 16204 30276 25866 15969 17720 17754 14922 12053 17061 19824 16870 17830 34012 11359 12128 12984 5.27601 \N \N \N (1546.0792, 816.16156)(1547.0825, 802.284)(1548.0822, 451.03967)(1568.0646, 647.3266)(1569.0674, 655.7036)(1570.0526, 578.7007) C25 H53 N10 O11 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 28269 27032 26114 \N \N \N \N \N \N \N \N \N 11390 11560 12494 38232 3081 2855 3377 0.50400 \N \N \N (670.3959, 4038.8835)(671.4, 1169.71)(672.41296, 246.82857) Esi+ 5.4580045 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 14385 16339 17632 31000 31936 12800 11688 13034 13499 13666 12864 23957 29797 23093 11975 12563 12314 13174 11433 14168 10666 9473 11901 28341 \N 12813 13531 5.45800 \N \N \N (1096.8068, 1224.1124)(1097.8013, 464.22614) C12 H26 N8 O5 P2 S5 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 25318 25517 25027 \N \N \N \N \N \N \N \N \N 9556 8336 9364 40448 2865 \N 2461 0.54400 \N \N \N (585.0182, 3130.8533)(586.0198, 588.05005)(587.006, 842.1055)(588.0076, 153.97) C47 H85 N25 O3 P3 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 13178 13414 10832 \N \N \N \N \N \N \N \N \N 4328 4549 5142 79278 8631 \N 9893 0.36000 \N \N \N (571.32837, 625.15375)(571.8337, 205.71748)(572.3219, 941.0225)(1141.657, 286.05402)(1142.6567, 229.37666)(579.84467, 1639.6022)(580.3432, 1160.9468)(580.8457, 383.84) C29 H49 N O \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6338 \N 20482 \N \N \N \N \N \N \N 12455 \N 14730 \N \N \N 10020 9077 9886 8220 \N \N 68636 7911 \N \N 5.03003 \N \N \N (427.37653, 95.40571)(444.4026, 117.34112)(450.3694, 2356.135)(451.37457, 1019.43195) C58 H27 N24 O28 P3 S2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 17620 20391 20855 \N \N \N \N \N \N \N \N \N 7253 5468 6029 40070 \N \N \N 0.54000 \N \N \N (833.00476, 388.17572)(833.50134, 425.86285)(834.0141, 190.96167)(841.5248, 1193.2115)(842.0256, 1014.64996)(842.5274, 498.01288)(843.028, 163.41714)(844.0031, 961.2801)(844.5029, 829.5085)(845.0043, 439.48856) PGE1 alcohol Esi+ 2.7100265 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 22034 \N \N \N \N \N \N \N \N \N 11510 17293 \N \N \N \N \N \N \N \N \N \N \N \N 2.71003 \N \N LMFA03010053 (341.27103, 1030.2933)(363.2495, 2451.577)(364.2557, 610.98663) C33 H67 N4 O4 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 13129 12960 15189 22310 29347 10888 11739 11852 9986 11914 11875 18072 24130 19325 18642 20066 17537 16201 17194 20015 15124 13021 13357 38342 15490 18005 18985 6.33898 \N \N \N (584.5234, 1619.7206)(585.526, 682.75555)(586.5265, 142.96408) C19 H26 N10 O \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 24150 19633 24742 17643 \N 14514 12018 13181 \N 17618 25141 \N 16464 8697 14880 \N 10391 16473 21490 17775 18466 16199 \N \N 19375 15961 \N 2.46302 \N \N \N (409.2272, 1500.7755)(410.2357, 366.45453)(411.23865, 760.5463)(391.31476, 1350.3425)(392.3147, 217.519)(393.22458, 1538.0637)(394.23062, 429.23007)(426.25507, 991.3314) BEC \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1419 5049 5153 \N \N \N 6428 6215 6281 9286 9631 8252 2188 2823 2403 8793 8582 8241 81241 76503 78125 1062 \N \N \N 5.84899 \N \N \N (615.149, 2100.8704)(616.1447, 1164.0879)(617.1401, 842.2589) Esi+ 0.5040022 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 24676 24634 25474 \N \N \N \N \N \N \N \N \N 10346 9465 11553 29777 2666 \N \N 0.50400 \N \N \N (445.59943, 1895.8914)(446.59824, 181.29752)(447.60562, 2516.0723) Esi+ 0.54700273 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 21888 21412 20218 \N \N \N \N \N \N \N \N \N 6930 6339 7301 37275 \N \N \N 0.54700 \N \N \N (577.6789, 2136.1658)(578.679, 353.32144)(579.68445, 2044.7871)(580.683, 192.12666) C45 H75 N11 O4 P4 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 13805 27174 8600 \N \N 26442 24236 24910 31873 13760 24434 10392 \N \N 14577 17644 14957 12958 16633 6008 13490 12578 16935 \N 17364 17558 15913 5.55600 \N \N \N (958.503, 526.8515)(959.51135, 297.64365) PE(20:3(5Z,8Z,11Z)/20:3(8Z,11Z,14Z)) Esi+ 5.7362347 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 14209 13890 20594 20889 22031 18889 11638 \N 16658 14722 \N 20490 21909 21843 11384 17080 16077 17869 19426 15821 16065 16406 20769 20829 14546 16762 13733 5.73623 HMDB09332 C00350 \N (814.5376, 1655.2535)(815.0466, 364.63882)(815.5345, 942.85565) C14 H33 Cl N5 O P3 S5 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 24802 24789 25533 \N \N \N \N \N \N \N \N \N 8242 8537 8196 37120 2223 \N \N 0.54800 \N \N \N (576.027, 2669.5864)(577.0284, 536.0725)(578.0121, 1667.0537)(579.01465, 137.54001) 5-Hydroxyketamine Esi+ 0.36600223 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 12124 11355 12587 \N 37591 14724 14618 14907 \N \N 6794 21543 \N 20479 9565 \N \N \N \N 25866 \N \N 6544 35632 \N \N \N 0.36600 HMDB14016 \N \N (254.09471, 1770.66)(255.09709, 340.89996)(256.0924, 726.25146)(271.11453, 193.47876) PE(18:3(6Z,9Z,12Z)/18:2(9Z,12Z)) Esi+ 4.748019 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 13068 13825 9352 54856 \N 13337 5737 12194 13442 \N 13558 32302 42434 33797 10063 12688 10982 12495 13173 \N 10196 \N 10837 \N \N \N 12863 4.74802 HMDB09126 C00350 \N (738.5055, 1250.9294)(739.5067, 670.85205)(760.4904, 547.06506)(761.479, 337.498) 5-Hydroxyketamine \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 12273 12613 16747 26932 34587 15129 15115 14372 \N \N 6598 20567 \N 21959 \N \N 9971 \N 21743 28113 \N \N 6728 32438 4009 \N \N 0.36500 HMDB14016 \N \N (254.09479, 1854.4817)(255.0973, 356.28116)(256.0925, 776.3824)(271.1235, 190.19249) C47 H87 P2 S4 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 13188 \N 16876 \N \N \N 23356 17006 \N \N 23465 10482 13263 19735 11276 19775 \N \N 22035 8304 \N 19068 14168 \N 26868 \N 24194 5.67099 \N \N \N (841.51135, 510.55377)(842.52386, 839.9094) C31 H67 Cl2 N5 O2 P S \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 15372 17737 18533 23949 23169 13940 \N 18168 \N 17323 15492 17522 \N 18074 \N \N \N 14969 16888 16110 15701 \N 15845 23290 16414 \N 17922 3.19003 \N \N \N (673.72943, 378.80527)(674.41785, 142.135)(675.4203, 457.03433)(655.62384, 577.6711)(656.6343, 258.9358)(657.6372, 884.5469)(658.4353, 455.4524)(659.43463, 363.75504) C34 H63 Cl N O5 P S4 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 15327 9674 45310 37045 10623 11008 11387 13498 12583 12648 31662 34373 27997 13571 16967 12551 17664 16512 9290 16208 2011 13662 31540 12381 12355 14700 5.51600 \N \N \N (1520.5768, 644.9719)(1521.5813, 444.20575)(760.30884, 354.93613) C10 H26 Cl2 N5 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 19248 15306 \N \N 24134 9716 15542 6690 21833 \N 21036 \N 15046 \N \N 8957 17061 15745 19836 13159 21189 \N 37367 18788 19838 17849 0.92401 \N \N \N (573.3156, 509.6232)(574.3206, 195.95583)(575.3228, 725.89734)(144.08318, 125.354164)(287.15344, 307.27887)(304.1802, 363.02054)(309.14963, 811.1271) C5 H5 N3 Esi+ 0.32700193 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 12166 \N 8441 \N \N \N \N \N \N 25674 \N 21733 \N 23204 14850 \N \N \N 26306 19512 \N 3794 \N 22691 \N \N \N 0.32700 \N \N \N (108.05485, 5692.0977)(109.05702, 522.223)(110.0555, 367.7475) Esi+ 5.2940216 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 15762 14846 \N 20071 17898 \N \N \N \N \N \N 23837 18374 20741 \N \N \N \N \N \N \N \N \N 15053 16452 \N \N 5.29402 \N \N \N (1098.2786, 646.1122)(1098.7705, 896.5234)(1099.281, 528.7444)(1110.274, 640.2245) Calcium trimetaphosphate Esi+ 6.278979 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 20237 20095 17700 17637 15605 18999 18906 17478 20555 19496 15493 20313 16428 18863 15901 16722 18864 18904 17594 15811 18408 19060 21172 11311 21008 20221 17757 6.27898 HMDB38053 \N \N (1238.3208, 500.02402)(1239.3263, 486.56036)(1240.3307, 165.37518) C32 H68 N9 O S \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 8267 \N \N 46614 9989 8891 9278 13243 \N \N 18533 23524 20727 \N \N \N \N \N \N \N \N \N 34062 7113 \N \N 6.00300 \N \N \N (627.53516, 818.59186)(628.53296, 347.20178)(629.54, 112.85364) C21 H48 N2 O P S2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 17650 \N 21064 \N \N \N \N \N 20444 \N \N \N \N \N \N \N \N 16051 \N \N 18293 15773 \N \N \N \N \N 2.48002 \N \N \N (219.64796, 875.42334)(220.1512, 473.70496)(440.3018, 726.76166)(228.65602, 412.53665) C5 H9 Cl3 N6 O6 P S \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 27333 30478 29531 \N \N \N \N \N \N \N \N \N 13628 11229 12803 30782 3685 \N 5746 0.49500 \N \N \N (417.92047, 1716.6832)(434.94955, 1675.3999)(435.94858, 141.00778)(436.93494, 1988.3209) C51 H85 N30 O5 P \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 36194 33902 29954 \N \N \N \N \N \N \N \N \N 14055 15553 18867 \N 6211 5801 5689 0.35400 \N \N \N (615.3505, 637.63446)(615.85785, 285.87445)(616.3416, 399.56775)(623.8703, 1069.2233)(624.36926, 752.5977)(626.3512, 2468.5457)(626.85175, 1573.6428)(627.35187, 680.5572) C35 H69 N6 O P3 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 12898 11936 10608 23694 25593 10735 11043 8629 12976 11939 10569 19284 16770 18136 18761 20769 21222 28499 27093 24798 17576 18057 19455 34719 22589 20646 20743 6.41297 \N \N \N (683.48206, 2164.8699)(684.4849, 958.13257) C15 H26 N O3 S \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 21631 29864 \N \N 11844 \N \N \N 14818 \N \N 17687 26218 33296 \N 13416 \N 11577 \N 10901 \N \N 13868 \N 18632 0.79100 \N \N \N (603.3393, 343.2008)(151.09013, 2225.0825)(151.58769, 531.1501)(152.08466, 206.98834)(339.18607, 729.4709)(318.20572, 208.88701) C58 H42 Cl3 N12 O29 P S2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 19632 \N \N \N \N 15907 \N 18907 \N \N \N \N \N 17708 18758 19958 \N 19177 \N \N \N \N \N \N \N 19859 5.45498 \N \N \N (786.0235, 435.35748)(786.52936, 316.13876)(1571.0498, 369.94373) Hericenone G \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 20577 \N 17844 16905 16394 18250 18510 18466 20583 20885 17733 22766 17678 19173 17341 \N 17491 19955 20298 17797 17224 \N \N \N 23346 \N 19596 6.28499 HMDB39594 \N \N (1235.8262, 220.31952)(1236.8248, 270.04712)(1237.8198, 258.05765)(1238.8243, 757.41956) C56 H114 Cl2 N9 O20 P S5 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 18545 20821 25715 \N \N 16796 16418 \N 18446 19455 20728 19874 30086 24328 16461 \N 14790 17731 17901 20242 18684 19651 15759 14228 15853 \N 17697 6.33298 \N \N \N (1494.5973, 726.3082)(1495.5984, 535.30817)(1496.6102, 674.56415)(1497.6129, 395.70358)(1498.5886, 345.5243)(1499.5831, 205.71712)(1500.595, 258.76617)(1501.5966, 124.35525)(1476.5958, 180.3359) C35 H63 Cl N3 O4 S2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 16760 20490 30209 25727 \N 10559 15379 20059 13417 \N 22195 22674 20131 19879 24180 17944 \N 21804 10342 19479 \N 18029 \N \N 13672 \N 1.03401 \N \N \N (345.20474, 741.92163)(689.4005, 402.82156)(671.39435, 361.07843)(672.40546, 203.48277)(673.3894, 364.00998)(706.7886, 295.61313)(707.41693, 315.68417) C15 H44 Cl2 N19 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 32932 34501 34932 \N \N \N \N \N \N \N \N \N 12171 11707 12105 43458 3737 3123 3663 0.53900 \N \N \N (561.3512, 2901.9712)(562.35284, 564.241)(563.3369, 1751.457) C37 H68 N14 O6 P \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 20214 \N \N 29551 23249 18730 \N 16823 22191 20828 \N \N 25782 21628 16423 19078 10083 21599 \N \N 4960 \N 18793 \N \N \N \N 5.92698 \N \N \N (836.54236, 1333.6333)(837.5409, 741.37994)(838.5194, 831.24396)(818.5151, 83.94572) Sphinganine 1-phosphate \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 6674 20447 17573 21207 16326 16082 16914 16119 20077 20796 19838 27142 26614 19082 19258 15144 22430 22259 24191 22531 21431 19618 21528 16660 \N \N 16275 5.62400 HMDB01383 C01120 \N (1166.7894, 422.59958)(1167.3074, 369.34)(1167.8035, 565.4304) Dolasetron \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 28892 39681 4505 \N \N \N \N \N \N 13797 10850 \N \N \N \N \N \N \N \N \N 31130 8340 \N \N 0.82000 HMDB14895 C07866 \N (325.15317, 2474.5774)(326.15762, 481.56)(342.18, 4801.976)(343.18417, 1741.3285) Esi+ 0.5030026 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 24441 26967 27794 \N \N \N \N \N \N \N \N \N 11008 10103 10448 26850 \N \N \N 0.50300 \N \N \N (458.62393, 2806.5586)(459.62445, 278.47714)(460.60922, 1952.0714) C26 H59 Cl N7 O4 P2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 18154 19440 18226 24966 27627 17081 16942 17786 19518 17528 15958 23581 23476 20138 18248 20598 19782 20668 20285 15522 17924 17560 20519 25808 21611 17186 17646 3.18702 \N \N \N (631.3865, 356.43002)(613.44934, 845.4272)(614.45667, 383.0433)(615.45966, 868.95703)(616.39233, 357.11572)(617.37134, 396.1881) (S)-3-Mercaptohexyl pentanoate Esi+ 3.3040216 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 19488 \N \N 18886 21498 20916 \N 12040 21227 22552 \N \N \N \N 16791 \N 23590 20136 16769 16842 21852 \N 21449 22934 \N 3.30402 HMDB38945 \N \N (437.2772, 1180.4733)(438.28497, 418.006)(439.27188, 2127.8667)(440.27716, 651.71265)(441.27786, 644.17523)(442.28336, 180.85501) GlcCer(d18:0/14:0) \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 21926 21901 25123 28189 10898 15093 14459 14797 18654 19167 19713 21064 28297 23636 12120 12673 12283 17390 17759 19122 18202 17376 18639 57112 17534 17002 18025 6.33198 \N \N \N (1348.1091, 1767.5593)(1349.1112, 1564.9878)(1350.1134, 746.3234)(1351.1149, 234.78812) C16 H33 N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 24514 23361 23439 9620 12841 8841 \N \N \N \N \N \N 16939 17479 18713 61225 14410 14042 13996 1.37801 \N \N \N (240.26862, 4254.3926)(241.26768, 777.74915)(262.24954, 200.15846) C51 H80 N S4 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 14005 7682 32834 21935 \N \N \N \N \N \N \N 15596 16922 9156 \N 8135 12763 \N \N 19134 \N \N \N 17063 47514 37052 \N 5.31600 \N \N \N (835.52466, 414.6615)(836.51984, 289.49002)(857.51416, 595.73)(858.5013, 472.59)(859.50824, 384.04) PE(22:5(7Z,10Z,13Z,16Z,19Z)/22:5(4Z,7Z,10Z,13Z,16Z)) \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 23340 17105 17908 18790 21409 21048 \N 21210 22285 \N 18784 24314 25605 23976 15925 20103 22350 17864 17602 12605 26658 17600 22661 18995 \N 18515 15860 5.88899 HMDB09670 C00350 \N (878.5164, 529.45917)(879.51654, 399.82877)(880.50775, 454.55295) C57 H78 Cl3 N28 O13 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 20581 21446 26841 39430 \N 14072 13097 14717 16181 16185 16052 30741 39431 29613 15602 18054 14976 18231 18077 19695 16575 15164 16609 \N 17158 16965 17264 5.34101 \N \N \N (1468.5459, 640.20557)(1469.5497, 417.87952)(1485.5707, 544.4585) Cer(d14:1(4E)/24:0(2OH)) \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 11212 18071 15526 11954 \N 17391 17958 15159 19267 23540 18658 18693 17231 12501 34683 80134 18257 19384 17643 15626 15929 20298 20117 12063 18680 17412 15903 5.77600 \N \N LMSP02010072 (610.5759, 1029.8715)(611.5787, 502.2746)(612.5796, 115.51269) (S)-3-Mercaptohexyl pentanoate \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 18396 \N \N 20143 21851 20634 \N 19968 20702 25505 \N \N 16108 \N 18604 21053 21810 20464 18343 18885 20806 \N 21439 \N \N 3.29502 HMDB38945 \N \N (437.27734, 1195.3674)(438.28378, 398.05502)(439.27203, 2209.4407)(440.27728, 683.8524)(441.27805, 660.1594)(442.28403, 180.03734) C9 H22 Cl2 N9 O7 P4 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 29385 28897 28751 \N \N \N \N \N \N \N \N \N 9313 8914 10145 43951 3050 \N \N 0.54800 \N \N \N (563.0029, 2477.8586)(564.0037, 450.60873)(565.0085, 2423.6536)(566.00964, 246.51666) C38 H76 N7 S3 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 20530 22625 \N \N 8589 13941 17102 \N \N \N \N \N 24989 16799 23271 26506 \N 32089 \N \N \N 12170 \N 20257 \N 25935 5.70599 \N \N \N (726.54175, 1249.8762)(727.5414, 625.57153)(728.5201, 6537.2754)(749.52155, 490.49768) C8 H15 Cl S Esi+ 0.37100202 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 18088 \N 17592 \N \N 14973 18619 13236 \N 17166 15925 \N 23569 19815 18439 18034 21273 32111 30218 29970 23395 21083 25251 \N 15325 14111 \N 0.37100 \N \N \N (179.0631, 5111.3647)(180.06894, 502.24)(181.06798, 1641.4695) C8 H23 Cl2 N11 O8 P4 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 28463 30639 29189 \N \N \N \N \N \N \N \N \N 12143 9518 10650 56955 3032 \N 3133 0.55600 \N \N \N (594.02515, 1283.4343)(595.0238, 294.54333)(611.4954, 1475.1788)(612.05475, 371.06)(613.03937, 1825.2529)(614.0328, 216.38335)(615.03864, 978.0334)(616.02563, 732.75)(617.0229, 255.66998)(618.01953, 149.53)(619.0243, 242.67) C5 H5 N3 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 10421 11868 12360 \N 16487 26271 \N \N \N \N \N \N 24761 \N \N 28732 15287 25562 12310 16033 \N 28235 23780 34141 \N \N 0.32600 \N \N \N (108.05314, 6045.729)(109.05439, 331.65283)(110.05335, 301.26425) 7',8'-Dihydro-8'-hydroxyreticulataxanthin \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 19035 20597 22593 \N 21139 15750 18206 18380 17405 21484 20288 26437 \N 32396 20819 21798 20123 22246 21286 \N 19182 18019 17510 22384 20969 20675 12629 5.36300 HMDB39090 \N \N (1494.0497, 728.0329)(1494.5616, 294.7321)(1495.0519, 649.3304)(1495.5682, 216.29543)(1496.0565, 555.7616) C36 H63 N19 O \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 17772 20988 \N 24459 \N 19794 19143 16124 28063 \N 23347 32255 \N \N \N \N 24137 24440 20694 19076 7353 12447 21046 \N 21741 18980 18147 6.22598 \N \N \N (389.76996, 615.1073)(390.26855, 408.48682)(778.5542, 600.1394)(779.55347, 387.86942)(795.5556, 762.4543) C25 H45 N5 P3 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 17931 19916 23725 65209 88472 12933 9316 10353 844 7891 \N 15426 28117 18100 8846 \N 8447 17107 25520 14796 \N 8678 \N 40998 9666 4228 \N 1.58401 \N \N \N (509.28915, 1442.7418)(510.29297, 428.97684)(511.3004, 306.25168)(491.27463, 1037.615)(547.2645, 84.53143)(531.2773, 1060.4114)(532.2811, 311.5284) Thioperamide \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 28760 39846 \N \N 10754 11076 \N 11454 \N 26640 15345 \N \N \N \N 13842 \N 8411 10329 \N 60707 \N 19804 13868 1.47701 \N \N \N (623.40234, 100.27)(293.18097, 2991.399)(294.18677, 551.96466)(295.176, 760.122)(310.21262, 326.29572)(315.1603, 2520.8345)(316.16687, 430.74384) C50 H75 N12 O S2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 19778 18332 18080 32235 37387 17860 17993 15054 21608 19021 19219 25756 28567 21481 18796 17336 21952 20833 19819 18725 17794 18572 18220 30543 19897 14696 17412 6.01499 \N \N \N (924.57007, 1477.4647)(925.57043, 905.3633)(926.56537, 444.5604) C22 H49 Cl N9 O4 P \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 36239 36108 36081 \N \N \N \N \N \N \N \N \N 13319 11687 14856 50540 4260 3776 3183 0.54600 \N \N \N (570.34326, 3988.566)(571.34296, 834.36096)(572.32996, 1081.045)(573.3319, 242.83626)(574.3339, 208.77832) C22 H44 Cl2 N7 O2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 23470 \N \N 18146 24090 \N 23053 \N 27056 \N 16997 \N 16323 \N \N \N \N 17453 \N \N \N 26142 18663 1.03700 \N \N \N (509.29663, 794.806)(510.30038, 311.583)(511.30655, 558.89294)(491.26996, 2442.4) C7 H20 N O7 P2 S5 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 36508 36312 36184 \N \N \N \N \N \N \N \N \N 15605 14337 17772 40017 6072 5886 4414 0.50400 \N \N \N (452.93994, 4460.2173)(453.9413, 466.38593)(454.92877, 1207.8411)(455.9368, 172.065) C48 H45 N30 O26 P4 S5 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 23784 24086 18343 23487 9319 21934 24606 26642 20507 25092 24039 20911 18884 17477 20286 18762 26272 22586 21823 21745 23221 \N 26681 13149 21499 20958 22203 6.29698 \N \N \N (871.54114, 547.4519)(872.0426, 367.60806)(872.53656, 344.83615) C27 H60 N6 O12 P \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 35854 35068 34350 \N \N \N \N \N \N \N \N \N 15098 13101 15472 56579 3118 3276 3542 0.51200 \N \N \N (1405.8099, 629.25)(1406.8142, 444.42426)(692.4079, 3680.813)(693.4111, 1164.8982)(694.4228, 212.66428) C35 H70 N13 S3 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 14705 14889 \N \N \N \N 16974 25076 18437 \N 27037 \N \N \N 23450 28013 26680 25531 25603 \N 17316 19096 20060 \N 19110 23621 \N 6.09496 \N \N \N (769.5209, 1791.6332)(770.5188, 918.4563)(771.51373, 231.88751)(791.49445, 1032.2944)(792.49615, 389.65625)(793.4859, 223.92534) C55 H92 N25 O2 P2 S \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 36805 31431 29666 \N \N \N \N \N \N \N \N \N 14055 15553 18867 \N \N \N 5531 0.35400 \N \N \N (615.35254, 731.42285)(615.861, 339.0543)(616.3422, 460.33145)(623.87067, 1252.4084)(624.3701, 878.37274)(624.86145, 557.2557)(626.35126, 2576.2156)(626.852, 1736.1349)(627.35236, 741.41675)(627.8527, 198.34001) C56 H82 S4 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 30964 30207 \N \N 33347 \N 22788 \N \N 4759 \N \N \N \N 23323 \N 11708 \N \N \N 18036 \N \N 20333 6.29599 \N \N \N (883.52057, 406.3578)(900.5642, 742.80444)(901.55804, 501.48557)(902.57495, 403.52222) C57 H30 N26 O28 P2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 25252 23731 24545 17572 \N 21805 \N 22134 27774 25954 24886 31992 19234 29378 \N 19396 21422 22416 23225 23282 16978 19763 18096 6122 18882 20731 18473 6.24198 \N \N \N (795.06714, 932.68536)(795.56, 780.1455)(796.0684, 206.84167)(1589.1002, 350.5946) C33 H68 N5 S2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 7785 20555 6823 50298 61224 \N 21377 22455 26366 24837 22805 42061 46098 41159 15602 5969 2947 15607 18428 15627 11549 18449 7836 38479 5634 15286 5305 5.03501 \N \N \N (599.5009, 1127.9734)(600.50037, 515.3111)(601.49664, 180.06885) C43 H70 N16 P S \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 20382 19313 \N 38058 43764 \N \N \N \N \N \N 18307 27518 29613 \N \N \N 4933 4474 7305 \N \N \N 34489 \N \N 15788 5.85202 \N \N \N (874.5508, 895.10333)(875.5478, 488.71664)(876.54156, 217.68004)(856.5492, 216.37427)(857.5411, 207.9)(858.5702, 57.61) C17 H24 N11 O17 P4 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 21197 14004 20809 28590 29492 16548 16720 14999 22363 18197 16624 31606 26440 23709 18304 17913 22047 24793 23182 22010 25510 23538 29346 23255 23717 20340 19603 5.29200 \N \N \N (779.0379, 2443.706)(780.04193, 489.5385)(781.044, 50.494286) C39 H81 N7 O3 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 20849 21444 20236 13836 13524 16704 18108 17029 21971 19631 22011 19275 13848 16515 29936 45538 26418 20535 20525 19476 33247 33219 37273 13008 23553 18847 18629 7.22394 \N \N \N (696.6487, 841.97485)(697.6503, 434.99258)(698.65094, 85.99232) C60 H108 N30 P4 S \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 27614 25952 22540 \N \N \N \N \N \N \N \N \N 9266 9190 10911 110311 2254 2202 2119 0.35700 \N \N \N (703.403, 837.88)(703.90625, 560.11145)(704.39276, 356.03857)(704.88574, 188.70601)(1407.8168, 590.14)(711.92255, 1981.1823)(712.4233, 1543.9135)(712.92487, 877.81433)(714.4028, 1460.0078)(714.9034, 1047.7877)(715.4003, 567.09106) Ganglioside GA2 (d18:1/20:0) \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 20002 20968 16620 20111 15921 22977 25170 23057 16321 18730 17491 25046 18573 23621 31965 34691 32931 25526 24988 21150 20908 20884 23864 8857 25892 23572 20916 6.18298 HMDB04892 C06135 \N (1121.7755, 1117.6172)(1122.2805, 1479.6685)(1122.7831, 1277.3431) Esi+ 5.366004 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 20926 21942 22773 24124 20696 18056 18479 18091 24808 23565 22360 28401 28312 27219 21138 22052 21728 26781 26714 23107 18341 18310 22603 17026 25450 21893 20945 5.36600 \N \N \N (1086.2773, 534.4919)(1086.7712, 807.1811)(1087.2789, 538.85706)(1087.7694, 418.70044)(1088.2792, 152.1375)(1097.2994, 375.56174)(1097.7894, 543.49695)(1098.2751, 461.4145) C59 H21 N17 O16 P2 S \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 17108 20371 28733 40126 35698 12386 11528 14843 14614 18193 20207 20063 41570 24865 16657 20055 15549 18655 19035 24902 22015 19516 17441 59738 15084 18222 19024 5.74999 \N \N \N (1318.0623, 1885.1388)(1319.0653, 1614.6812)(1320.068, 743.0171)(1321.069, 228.33408) C46 H97 Cl2 N29 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 14009 18475 \N 35858 28090 29542 9835 30272 22013 15793 31408 18124 7367 22950 29467 \N 28020 20801 20028 27535 31145 11356 18968 4700 37462 32708 16039 6.15399 \N \N \N (1126.7936, 716.06)(1127.7788, 562.3282)(1128.7817, 622.2509)(1129.7963, 525.59406)(1143.8, 514.48755)(1144.8003, 521.90155) Isolariciresinol 9'-O-alpha-L-arabinofuranoside \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 34735 33634 \N \N \N \N \N \N \N 24368 \N \N \N \N \N \N 19502 \N 14034 \N 25274 \N 15944 13565 5.47999 HMDB32906 \N \N (1515.5676, 626.04626)(1516.5623, 651.5025)(1517.5671, 567.6263)(1518.5635, 559.86255)(758.2979, 115.395) C53 H86 N30 O14 P2 S2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 51958 12385 20129 9881 \N \N \N \N \N 36303 \N 16767 24837 \N 15713 \N \N \N \N \N 16167 \N \N 6.19196 \N \N \N (747.2963, 95.31778)(1493.593, 935.9922)(1494.578, 612.7867)(1495.5885, 360.00833)(1510.5989, 333.60443) N-Acetylglucosaminyl-diphosphodolichol \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 18475 17810 21400 47952 51203 15726 \N 16541 17801 17384 18548 31888 42279 33856 18577 20413 19603 21039 20817 22701 16974 2248 \N \N 18401 18503 18047 5.36800 HMDB12264 \N \N (1495.057, 607.8046)(1495.5704, 264.9613)(1496.0607, 573.42456) Esi+ 5.608998 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 23350 22628 24042 15955 5922 19508 19531 19156 27989 28800 28877 24203 28781 24992 18762 20067 19487 22555 22253 23370 16331 16375 17135 54490 25541 24561 25678 5.60900 \N \N \N (466.53342, 1809.6226)(467.5367, 651.8793)(468.5314, 96.31154) Isocyclocalamin \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 9886 \N 46044 62799 \N \N \N \N \N \N 18812 \N 21542 \N \N 8380 9214 8996 11767 \N 9488 \N 51158 \N \N \N 6.24400 HMDB35222 \N \N (1529.632, 1026.3727)(1530.6309, 525.05365)(1531.61, 236.90666) C56 H74 O2 P S \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 25184 32481 16048 26246 13680 27064 13642 27225 25824 16360 18318 15288 22593 48014 19273 27095 12193 18997 28981 18578 13744 21117 26126 46784 28092 29995 25889 5.67300 \N \N \N (842.5241, 863.7933)(843.5235, 625.0811)(844.5249, 255.61188)(864.5098, 686.2755)(865.5229, 469.49) C54 H97 N23 O2 P \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 18626 18610 19777 56691 39547 13341 13502 11723 17373 17713 15747 26643 31741 26865 \N \N \N 22132 20010 \N \N 18998 24693 54581 18662 18667 \N 5.31002 \N \N \N (1131.8003, 1988.6158)(1132.8004, 951.0714) C4 H9 Cl S \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 24758 \N \N \N 24234 22098 22173 \N 19783 24988 \N 27630 \N 20853 24337 \N \N \N \N 29240 26460 \N \N \N \N 0.37000 \N \N \N (125.01575, 5134.406)(126.01265, 443.53088)(127.021805, 2535.0842) Dehydrocarpaine I \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 34033 33740 \N \N \N 7949 \N \N 22248 26153 21351 \N \N \N \N \N \N \N \N \N \N \N \N \N 5.31002 HMDB30271 \N \N (1452.0475, 1148.6366)(1452.5488, 725.23)(1453.0458, 637.4533)(1453.5533, 301.44666) Cyclocalopin A \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 8320 7274 45300 65949 14208 13913 15178 19638 17191 19016 24035 33200 24630 41145 50968 13844 \N 6149 8055 \N \N \N 53137 \N 15614 14081 0.85800 HMDB39810 \N \N (297.13306, 7675.861)(298.13654, 1379.568) PE(18:4(6Z,9Z,12Z,15Z)/20:3(5Z,8Z,11Z)) Esi+ 5.274978 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 26175 18395 \N 27771 32424 \N \N \N 24179 \N \N \N \N \N \N 17133 5.27498 HMDB09199 C00350 \N (784.4936, 822.78326)(785.4953, 381.8833)(786.4863, 1540.2067) C9 H29 Cl2 N11 O3 P4 S2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 33112 33731 32224 \N \N \N \N \N \N \N \N \N 12430 10469 11949 58072 \N \N 3442 0.55400 \N \N \N (598.0297, 2729.0237)(599.03326, 544.13)(600.0281, 2253.8774)(601.02625, 214.14856)(602.0118, 406.03427)(580.0175, 1014.3575) C19 H42 N5 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 22709 22748 25519 25548 32837 4496 \N 5322 19777 19944 19168 32333 40955 33484 \N \N \N 766 \N \N 7538 8455 8946 115070 23800 22105 22909 3.06202 \N \N \N (341.3514, 3852.509)(342.35226, 1005.0618)(343.35065, 169.63293)(363.329, 773.3845)(364.32712, 240.2922) PE(20:3(5Z,8Z,11Z)/20:3(8Z,11Z,14Z)) Esi+ 5.7389884 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 20894 19694 \N \N \N \N 19651 \N 24971 23913 \N 30488 30210 28581 23823 25280 26848 25556 25990 23793 23077 24395 27538 \N 22720 22434 22654 5.73899 HMDB09332 C00350 \N (814.53595, 1686.1179)(815.0465, 407.27048) hydroxyrepaglinide Esi+ 6.4409633 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 22887 \N \N 30697 \N 16775 \N \N 25141 21195 \N \N \N \N 29215 \N 28671 \N \N 6.44096 HMDB60979 \N \N (975.48615, 607.5157)(976.5035, 556.49713)(977.5136, 492.60287) C40 H72 N7 O P S2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 23096 23723 39188 38252 18952 21007 20518 23981 23206 22125 35288 35632 33000 19763 22478 21396 26134 23252 24173 17440 16392 19658 32918 23955 21995 22874 5.83599 \N \N \N (762.5067, 2566.1667)(763.5051, 1246.2058)(764.5026, 534.4215) C58 H25 N21 O28 P3 S2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 32688 33229 34912 \N \N \N \N \N \N \N \N \N 12388 10408 11668 63629 \N \N 2365 0.52900 \N \N \N (811.12024, 628.1175)(811.56793, 770.5357)(812.0697, 266.2857)(812.497, 218.11249)(819.51227, 1590.1261)(820.01373, 1276.7512)(820.5136, 642.96497)(821.01514, 229.87874)(821.9886, 914.27496)(822.4904, 734.37164)(822.9924, 424.274) C8 H15 Cl S Esi+ 0.37200198 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 42053 43099 13647 \N \N \N \N \N \N 22528 20767 16428 13929 16349 35716 35040 32894 20106 19435 21294 \N \N \N \N 0.37200 \N \N \N (179.06248, 6278.1064)(180.06857, 628.67426)(181.0658, 2042.1443)(182.07484, 212.93198) 1b-Hydroxycholic acid Esi+ 3.2060182 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 30854 26235 \N 15222 24541 27025 \N \N \N \N 26713 \N 26722 \N \N 26394 23226 27617 \N \N 27279 24747 \N \N \N \N 23401 3.20602 HMDB00307 \N \N (213.14896, 1524.2446)(213.65233, 290.36923)(214.15082, 193.0723)(425.28485, 1879.1499)(426.2888, 941.8062)(427.29712, 858.9583) Dihydrojasmonic acid \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 38718 \N 12233 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 0.85101 HMDB33601 \N \N (213.14441, 3083.66)(214.14716, 241.32)(215.13116, 2473.9302)(230.1734, 219.75)(235.1237, 187.2) C56 H67 N2 O S \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 34838 32371 23182 15861 12633 32412 34404 \N \N 12400 34652 \N 27419 20485 26690 12539 30288 26911 27608 8894 26394 31189 35488 \N \N 26992 28364 5.53800 \N \N \N (816.5065, 1081.021)(817.5064, 832.3619)(818.51, 333.9032) C41 H85 N Esi+ 8.34185 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 16030 15800 15072 \N 3407 11956 12188 12823 12754 12227 11311 96953 61944 92974 49286 51613 47236 22723 22500 22138 8722 7919 8578 \N 8618 8216 8017 8.34185 \N \N \N (592.6733, 1569.1825)(593.6763, 706.74835) Amsacrine \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 29230 19502 33290 40045 44506 23752 14437 23262 13042 19680 19568 42233 47068 39923 17834 25148 30048 19996 17107 32966 17533 18865 14682 33117 20868 17282 21028 5.63000 HMDB14421 C01553 \N (1180.3345, 578.3618)(1180.8303, 833.0538)(1181.338, 485.96112)(1181.8094, 366.19537) Esi+ 0.5390018 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 45565 46450 46545 \N \N \N \N \N \N \N \N \N 14630 16519 17799 59129 4541 4102 3500 0.53900 \N \N \N (555.6677, 4819.884)(556.6703, 793.79395)(557.6545, 1259.8319)(558.6591, 192.79428)(559.6557, 196.38573) 28-Homobrassinolide \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 19895 25076 27308 36615 \N 11856 15191 13053 17561 19813 21597 42342 49936 44967 21335 21997 21896 22619 22790 \N 22203 17975 22518 69149 18585 21097 20660 5.32201 HMDB30423 \N \N (1484.0647, 526.3184)(1484.5663, 444.7708)(1485.0659, 641.0316)(1485.5708, 471.0712)(1486.0797, 4477.81) C25 H36 N2 O3 S \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 38474 35824 \N \N \N 15446 \N \N \N \N \N \N \N \N \N \N 26649 \N 18739 \N 20968 \N \N \N \N \N 1.02301 \N \N \N (223.1298, 2984.0984)(223.63342, 902.1533)(224.12868, 247.10834)(445.2609, 1504.296)(446.2713, 595.69995)(447.26657, 1030.0525) Acetoin \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 28528 7390 \N \N 46104 7454 11515 13248 41826 57677 45813 15990 22181 \N 18409 25450 15458 14457 27831 7453 30607 32371 36188 81426 5031 16877 19559 0.53100 HMDB03243 C00466 \N (177.10912, 815.6494)(178.1072, 113.10307)(199.09839, 1214.9178)(89.06067, 3984.336)(90.05719, 150.65565) > limit Esi+ 6.3339763 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 38859 45401 13111 \N 14175 \N 27267 \N \N \N 19501 24436 \N 24992 \N 13706 15498 26988 \N \N 54016 23467 26197 25700 6.33398 \N \N \N (1506.3578, 511.03537)(1506.859, 220.39667)(1507.3555, 633.56866)(1507.5972, 492.5373)(1508.0964, 685.3764) C60 H31 N15 O24 P2 S2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 28929 \N \N \N 24969 23542 24038 24948 \N \N \N \N \N \N \N 27680 29531 \N \N 25886 \N \N \N \N 27024 \N 5.37201 \N \N \N (1472.0602, 439.89777)(1494.0475, 636.54224)(1495.0497, 554.5478)(1496.0566, 458.2325) C25 H48 N5 O3 S2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 20714 \N \N \N 15714 \N \N \N \N \N \N 57415 \N \N 23486 18907 \N \N \N \N \N \N \N \N \N 21943 1.04100 \N \N \N (266.16718, 309.955)(531.32404, 655.2267)(532.32904, 324.66833)(533.3136, 922.8233)(534.3135, 331.23166)(535.32086, 1169.9467)(536.3222, 473.43167)(537.32715, 894.06995)(538.3364, 442.7225)(539.3204, 358.95502) C41 H85 N Esi+ 8.341851 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 16329 15902 15072 \N \N 11956 12188 12823 12754 11879 11173 96695 61817 92808 48848 51332 47236 22723 22500 20780 8722 7720 8578 \N 8352 8216 7751 8.34185 \N \N \N (592.6735, 1627.1025)(593.67633, 735.0603)(594.6724, 173.62263)(595.6846, 60.22) C50 H91 O3 S5 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 25890 27387 26735 30447 37278 29188 28951 27936 31027 30468 26519 31249 8635 24835 \N 26913 28846 28149 \N 23455 22342 \N \N 17996 28753 23109 22272 6.21798 \N \N \N (900.5638, 787.84607)(901.5597, 536.8061)(902.5812, 497.5869)(917.63104, 244.32259) C47 H11 N10 O P3 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 30719 26510 10266 \N 30705 29044 28714 \N 32035 \N 22401 4779 18529 24847 25248 29985 30591 31766 26955 \N 28115 31723 \N 34772 30737 27434 6.14998 \N \N \N (825.0403, 838.5452)(826.04956, 423.88522) C46 H59 N22 O4 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 25912 28916 27427 20888 18412 27870 26521 29020 31111 30670 27800 30175 20225 26804 27105 27798 31896 29978 29628 26506 29561 27360 29450 6277 33803 30121 24824 5.70599 \N \N \N (984.516, 623.53217)(985.522, 360.72443) C19 H21 N11 O14 P4 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 26902 \N 27429 \N 43793 24059 24482 20723 24115 25210 26010 39280 43664 39129 23138 26154 24925 25954 25438 21623 23916 20361 20932 \N 24524 23714 23726 5.49899 \N \N \N (1520.0739, 745.7143)(752.0295, 1244.6161)(753.0325, 287.37003) C29 H58 O3 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 17120 22267 \N \N \N \N \N \N \N 14954 19126 27192 20775 \N \N \N \N \N \N \N \N \N 80940 \N \N 16477 4.47903 \N \N \N (455.4595, 3099.814)(456.46744, 1732.7075)(457.4657, 726.08997)(477.43, 1122.9675)(478.4298, 435.67)(479.43, 150.13626) Esi+ 0.50500184 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 45368 49001 48144 \N \N \N \N \N \N \N \N \N 19100 19244 20933 53131 6927 6265 5837 0.50500 \N \N \N (467.61548, 5701.065)(468.61884, 623.055)(469.60312, 1476.8331)(470.6058, 217.24666) C13 H30 N12 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 23291 \N 37923 \N \N \N \N 11975 11975 \N 32168 \N \N \N \N \N \N \N \N 29703 \N 51580 \N 22026 \N \N 1.96902 \N \N \N (355.27902, 2007.0736)(356.28113, 497.14252)(357.27826, 53.29)(393.23056, 1236.115)(394.23364, 260.0) C29 H3 N O15 P4 S \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 23392 17679 \N 51091 97489 \N 16618 22961 \N 13980 23114 46186 37483 24123 \N 25347 27526 2578 20348 24814 \N 17500 19408 19892 24939 \N 24182 6.27698 \N \N \N (1560.6106, 372.1025)(761.8244, 864.1019)(762.82837, 321.08432)(783.8091, 514.5148) C54 H108 N20 O3 P4 S2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 36594 34886 30630 \N \N \N \N \N \N \N \N \N 14128 13868 17509 116076 5406 5066 4239 0.35800 \N \N \N (637.36487, 918.1878)(637.874, 590.9267)(638.3605, 390.326)(638.8562, 259.475)(1275.7402, 397.2)(645.88354, 2332.287)(646.3839, 1542.489)(646.88306, 646.3233)(648.36365, 2230.2998)(648.8646, 1445.8511)(649.3631, 752.80005)(649.86926, 224.53856) Ziprasidone \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 31960 32807 29329 14043 1768 33042 33459 33226 38100 35064 29716 29659 2713 25224 26768 28727 31327 33100 31801 26155 31015 30555 34262 9640 37082 34867 30859 6.14298 HMDB14391 C07568 \N (1259.3114, 381.37036)(1259.8153, 583.7133)(1260.3163, 395.3889)(1260.8242, 361.893) Esi+ 6.25199 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 27644 \N 29526 \N \N 23775 \N \N \N \N \N 27502 30347 \N \N \N 29420 \N \N \N \N 6.25199 \N \N \N (1232.8192, 315.36002)(1233.3168, 367.00333)(1233.818, 526.0583)(1234.3212, 423.16833)(1234.8241, 463.95996)(1260.8239, 445.67834) C47 H88 N27 O11 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 42907 42544 42617 \N \N \N \N \N \N \N \N \N 19742 18430 21273 72256 7074 6810 7636 0.49400 \N \N \N (604.3594, 3915.771)(604.8604, 701.2133)(605.35895, 289.53336)(605.8669, 42.23)(1225.7512, 210.42)(1229.7047, 584.90717)(1230.7089, 351.83286) C14 H23 Cl N2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 18223 \N 25896 \N 75490 \N \N 23001 30358 26211 \N \N \N 33042 \N \N \N 34870 20746 18498 22272 \N \N \N 10943 \N \N 0.98101 \N \N \N (531.296, 644.1691)(532.30145, 281.5717)(533.3056, 914.3042)(534.3035, 331.47668)(535.3133, 1055.3641)(536.3151, 416.69333)(537.3221, 816.06836)(255.16162, 1787.0392)(256.1633, 339.87418)(257.1547, 418.3975)(272.1933, 388.45444)(277.14975, 1656.7631) C26 H20 N13 O13 P2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 51366 50502 56824 \N \N 9060 7026 10439 45883 45456 45047 \N 16121 \N \N \N \N \N \N 10854 33946 31661 34418 \N 13032 10778 9981 7.30893 \N \N \N (785.08514, 931.38763)(786.0835, 304.69766)(787.08734, 67.506004) C59 H99 Cl2 N21 O21 P S \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 28566 29882 29188 25741 34317 23954 24679 23711 28137 26293 24213 41249 34935 37122 24192 27349 27756 29857 29867 26956 25787 25621 29234 25805 30915 26947 26483 6.25098 \N \N \N (1571.6095, 824.312)(1572.6135, 549.4178)(1593.6052, 431.26038) 11R-HEPE \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 27232 32104 \N 41152 \N \N \N \N 10448 \N \N \N \N \N 62720 \N \N 18922 22137 13727 \N \N \N \N \N \N 1.54501 HMDB12534 \N \N (319.2237, 6507.334)(320.22754, 1351.7938)(321.22458, 332.7625)(341.2084, 174.072) C22 H47 Cl3 N4 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 47319 52734 50699 \N \N \N \N \N \N \N \N \N 21023 19725 19605 57957 7101 5282 7368 0.51200 \N \N \N (473.299, 2710.4531)(474.29883, 558.734)(475.2857, 2036.4359)(476.28833, 385.724)(477.2879, 1570.4783) C13 H22 Cl3 N2 O2 P2 S3 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 52809 53284 50862 \N \N \N \N \N \N \N \N \N 17606 16127 19455 65193 5021 4730 5301 0.53000 \N \N \N (501.9457, 234.17168)(518.9774, 3364.073)(519.9776, 478.86505)(520.9825, 3597.064)(521.98505, 338.69284) C10 H5 O26 P4 S2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 32523 29394 42161 43731 22429 26862 19099 32774 \N \N 43814 38813 \N 20275 \N 23474 29528 24486 21843 20899 25865 21142 39270 29339 26629 25113 5.34200 \N \N \N (729.75287, 3960.6157)(730.7598, 774.8154)(731.75336, 206.156) C52 H80 Cl N21 O20 P2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 26765 49824 \N \N \N \N 30738 \N 27215 32791 \N \N \N 30055 21856 8776 44664 \N 31896 \N 16314 \N \N \N \N \N 5.35700 \N \N \N (708.7713, 4049.699)(709.2745, 737.5982)(709.7752, 902.6827)(710.2833, 238.6)(1416.5125, 192.40889) C51 H104 N27 O6 P2 S2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 37047 34644 30847 \N \N \N \N \N \N \N \N \N 13121 14290 16489 132829 4578 4379 3564 0.35700 \N \N \N (659.37915, 1025.5162)(659.8827, 576.0037)(660.3691, 398.03375)(1317.7515, 534.52)(1318.7565, 310.298)(667.8963, 2236.3743)(668.3971, 1530.898)(668.89246, 854.3975)(670.3773, 2034.7832)(670.87787, 1351.0632)(671.3738, 601.50226)(671.87897, 217.03569) C60 H108 N17 O P S2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 29488 29344 30002 35984 41104 25486 26473 26173 27077 29890 28221 35382 33210 21879 27872 26275 29420 20407 30606 25782 26642 28900 28553 34320 31840 30246 27306 6.27898 \N \N \N (1178.8179, 596.2407)(1179.823, 410.55405)(1180.8065, 265.02594)(1200.8188, 605.20557) C35 H62 N6 O2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 23648 24782 28722 64688 90320 17732 \N 18779 18466 17976 23675 40087 57009 42688 21694 20701 20299 14872 19321 24515 13209 14226 14016 74421 17683 18067 17465 6.74696 \N \N \N (599.5018, 1147.362)(600.5011, 533.7096)(601.5066, 165.76001) C25 H53 Cl2 N8 O P \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 48968 49513 48610 \N \N \N \N \N \N \N \N \N 17879 16891 18224 76314 5282 5746 5070 0.54800 \N \N \N (583.3539, 3221.624)(584.3582, 585.70905)(585.35236, 2504.2942)(586.35474, 234.09113)(587.3382, 467.39215)(565.3413, 1169.747) 2-Hydroxylauroylcarnitine \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 12210 \N \N 64463 71980 \N \N \N \N \N \N 31381 26151 27747 12197 15397 \N 16691 14844 12190 \N \N \N 46412 \N \N \N 6.19699 HMDB13164 \N \N (1100.7764, 1339.2499)(1101.284, 1515.2308)(1101.7816, 1228.0176)(1102.2896, 551.86334)(1102.778, 430.88998)(1103.292, 170.84001) PC(20:4(5Z,8Z,11Z,14Z)/20:4(8Z,11Z,14Z,17Z)) \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 22051 22750 25255 73903 81764 18519 17412 17907 \N 19859 18481 42184 62976 43839 18009 20019 16666 21937 21754 13145 18233 19715 19054 76943 16282 16825 16932 4.82101 HMDB08444 C00157 \N (830.56824, 1243.7408)(831.5688, 717.61316)(832.56726, 418.08386)(852.54974, 539.0035)(853.5512, 313.2677)(854.55334, 207.19652) C3 H8 Cl N P Esi+ 0.3700005 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 31230 \N 24062 25268 \N \N \N 37648 \N \N \N \N \N \N \N 0.37000 \N \N \N (125.01545, 6105.06)(126.01285, 310.5575)(127.01973, 2776.7852) C51 H81 N27 O26 S \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 11281 5789 2068 85583 91012 12372 19882 14135 5067 14185 3446 58386 74305 55900 3977 25171 \N 32505 \N 16891 27006 3942 23717 96443 \N 8227 25111 5.62400 \N \N \N (760.8122, 1542.9816)(761.3131, 245.24635)(761.81067, 430.771)(1520.5768, 493.46997)(1521.5836, 374.56412)(1537.5905, 228.05946) 13,17,25-Trimethylnonatriacontane \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 34863 35201 30226 \N 3113 32443 35791 34530 37856 36974 33033 34594 2960 7096 30370 31049 32857 35442 36386 28509 30836 33777 37324 15518 41131 35308 32906 6.14698 \N \N LMFA11000237 (1220.3309, 317.44617)(1220.8313, 502.33774)(1221.3335, 402.05774)(1221.8352, 394.21658)(1222.3356, 266.3631)(1222.814, 395.4912) C8 H17 N7 O \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 37102 38479 30458 \N \N 24095 24316 21576 36387 37379 35824 26235 \N 24670 \N \N \N 29592 29953 26057 29894 29918 32300 \N 31027 29480 27495 2.47002 \N \N \N (455.31024, 1395.1289)(456.30444, 725.9126)(457.31064, 892.36005)(458.31235, 429.5916)(459.2968, 443.21265)(228.15714, 1076.248)(250.16884, 190.8723) C19 H39 N20 P \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 44193 46199 46396 \N \N \N \N \N \N \N \N \N 16369 15481 17011 75695 \N 5113 4816 0.54800 \N \N \N (579.34924, 1974.7701)(580.34814, 565.5844)(596.37836, 2164.771)(597.3782, 411.40222)(598.3645, 2222.5144)(599.37274, 686.2917)(600.3649, 1450.6484) C45 H76 O10 P4 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 25471 \N 26375 49765 51343 25042 \N 24404 24803 \N 21021 43738 45585 44409 \N \N \N 20389 \N 18519 \N \N 17810 \N 23224 \N 21926 7.06796 \N \N \N (901.4458, 1227.4988)(902.45245, 573.35004)(903.4704, 166.43666) C22 H42 Cl2 N3 O2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 50309 50952 49737 \N \N \N \N \N \N \N \N \N 22693 22138 25147 61035 7457 6910 7042 0.50400 \N \N \N (451.27426, 3597.5203)(452.2735, 453.11002)(453.27475, 2900.989)(454.2731, 410.41)(455.25983, 636.7745)(456.25488, 286.65286)(457.26242, 381.42572)(433.25912, 748.25305) LysoPE(0:0/18:0) \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 55637 54465 52285 \N \N \N \N \N \N \N \N \N 19804 17757 20890 66442 5378 5365 5567 0.52300 HMDB11129 \N \N (504.30206, 3247.1392)(505.30258, 592.3641)(506.30695, 3539.2844)(507.30148, 419.44623) C8 H27 N6 O5 P3 S5 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 53223 55634 51836 \N \N \N \N \N \N \N \N \N 17867 19775 21105 70130 4555 5683 5252 0.53100 \N \N \N (540.9925, 5837.984)(541.99506, 892.58093)(542.98, 1462.7649)(543.98566, 239.65144)(544.9804, 271.27835) C37 H66 N8 P2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 20695 20312 20683 48454 47636 20754 21187 19245 20823 20181 18797 32702 37994 32540 28259 31986 32468 35204 35550 34116 25961 24414 26628 74252 32238 31905 30545 6.78196 \N \N \N (685.4968, 4025.634)(686.49945, 1787.0776)(687.4886, 432.66) C57 H22 N19 O28 P4 S \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 49692 51581 50493 \N \N \N \N \N \N \N \N \N 19865 16173 18971 89277 2823 3291 3754 0.53100 \N \N \N (788.98376, 842.825)(789.4822, 834.5956)(789.98816, 491.1557)(790.48376, 174.69142)(1576.9572, 215.55)(797.4981, 2045.641)(797.9996, 1611.3689)(798.5011, 797.098)(799.0019, 406.94)(799.97577, 1516.9758)(800.4761, 812.5637)(800.9797, 487.2717)(801.4772, 187.074) Esi+ 0.53100234 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 45287 45902 46216 \N \N \N \N \N \N \N \N \N 14615 14140 15711 58828 4407 \N \N 0.53100 \N \N \N (533.65283, 3604.8047)(534.6534, 602.0188)(535.658, 3772.5264)(536.6607, 290.29855) C7 H2 Cl2 O8 P4 S5 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 51981 52825 55529 \N \N \N \N \N \N \N \N \N 18830 16076 19535 74741 5623 5990 5330 0.54500 \N \N \N (568.6794, 4096.845)(569.6805, 659.75305)(570.67755, 3219.9888)(571.6821, 369.95572)(572.66425, 743.26996)(573.6551, 150.64333) C5 Cl3 O10 P3 S4 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 49212 52787 51758 \N \N \N \N \N \N \N \N \N 16572 14829 16221 67076 4714 4028 \N 0.54000 \N \N \N (546.67645, 3773.12)(547.676, 652.9322)(548.6621, 2313.7676)(549.65985, 201.75858)(550.66754, 1872.1543) C37 H77 N7 O3 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 29133 27364 21968 16567 15114 25071 26827 24034 27985 28636 25610 22155 20478 21262 48094 92766 36003 34183 29935 27692 45007 48009 52551 13373 27589 26034 24204 6.54297 \N \N \N (668.6173, 1492.3265)(669.61945, 709.79407)(670.61786, 160.48447) C14 H42 N11 O4 P2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 53528 56691 56647 \N \N \N \N \N \N \N \N \N 20134 18128 22003 68227 5437 5824 6365 0.52200 \N \N \N (491.29623, 4745.7734)(492.294, 716.55)(511.41104, 630.32605)(512.31085, 2596.12) Acyclovir triphosphate \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 55258 60182 57637 \N \N \N \N \N \N \N \N \N 22660 19885 21420 61062 5898 5941 6258 0.52000 \N \N \N (487.97495, 3870.1802)(488.97623, 497.97998)(489.96075, 2461.4297)(490.96335, 242.00835)(491.96616, 2806.4333) CL(18:0/18:2(9Z,12Z)/18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 28825 32172 32262 \N \N 24948 26059 24807 30660 30697 29089 47134 44299 48812 27407 27043 32496 36693 34037 30924 29974 27653 34179 28892 33200 27655 27176 5.51900 HMDB57201 \N \N (1520.073, 674.90924)(1521.0703, 660.36365)(1542.0914, 517.4925)(1543.0797, 278.85583) C35 H48 Cl N22 O29 P4 S4 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 13039 13175 \N 74474 75874 10377 25321 37604 10196 31311 38090 61906 70817 33260 41834 26086 9391 11427 13334 9871 37189 38583 9415 70244 14708 \N 24122 5.50340 \N \N \N (764.5312, 970.8836)(765.03564, 308.75833)(765.52765, 460.2617)(1528.0629, 771.67206)(1529.064, 738.1292)(1530.0692, 569.98865)(1550.0771, 331.33298)(1551.0795, 312.45502) C9 H21 N7 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 40578 40585 36659 \N \N 27416 28092 \N 36669 39878 39088 \N \N 24180 \N \N 16243 26797 30894 \N 33475 35127 34532 \N 28278 31696 28261 2.46502 \N \N \N (455.31, 1493.1284)(456.30405, 786.2234)(457.31067, 976.0533)(458.31293, 480.98227)(459.29736, 459.40332)(460.30276, 136.62799)(228.15723, 1167.12)(250.17534, 201.508) PE(18:3(6Z,9Z,12Z)/18:2(9Z,12Z)) \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 20919 21870 24787 65946 81598 18469 20360 18762 23051 25013 23793 39213 51970 41801 27832 31653 29037 28324 27967 27188 18017 13545 17441 88961 27414 26964 25870 4.87401 HMDB09126 C00350 \N (738.50555, 2024.955)(739.50867, 1072.7908)(740.5113, 364.3948)(760.48975, 846.54333)(761.4852, 477.38187)(762.49243, 148.2232) C11 H18 O3 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 42057 44205 35485 \N \N 26370 28945 29401 39593 45470 42050 26964 \N 26386 \N 17623 16812 27532 27710 26957 37258 36610 43709 \N 30789 29180 28494 2.46002 \N \N \N (397.25687, 1908.7593)(398.25748, 952.6277)(399.2604, 950.20996)(419.24817, 941.66876)(420.24783, 346.22226)(421.2445, 1062.9463)(422.24573, 214.97818)(423.22955, 735.07446)(199.1339, 1548.802)(200.1359, 179.99501) C45 H25 N3 O4 P S \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2675 \N \N \N 22812 \N \N 22034 \N \N 53246 \N 86344 \N \N 21477 \N 25119 \N \N 35269 25663 56595 25656 37324 5386 6.17598 \N \N \N (735.138, 5516.259)(736.1402, 3074.6863)(737.13885, 1215.9583) C9 H20 Cl3 N10 O4 P2 S \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 58079 60750 61414 \N \N \N \N \N \N \N \N \N 19464 18432 20766 70756 5069 5593 5364 0.53300 \N \N \N (532.00116, 3854.8462)(533.0033, 621.993)(533.987, 2425.867)(534.986, 256.75858)(535.99133, 2089.3186)(536.9856, 148.04715) erythro-7,9-Tetratriacontanediol \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 31831 33504 34570 43070 39878 26112 27121 25614 29883 32493 29236 49043 46159 46333 29317 32290 25870 32982 34341 34390 29308 27477 21870 34197 29871 30776 28463 5.51000 HMDB31281 \N \N (1554.5748, 328.5978)(1555.0741, 985.85516)(1555.579, 231.11293)(1556.0767, 531.4385) 5-Hydroxytryptophol glucuronide \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 22494 25166 31232 70812 87395 16219 21610 17606 \N 19480 21060 37155 \N 38162 \N 26350 21160 27660 27341 34939 26089 24736 21821 110599 20601 20060 21010 1.19201 HMDB13200 \N \N (340.1415, 2926.799)(341.1484, 226.17313)(378.09555, 132.16331)(362.12308, 4364.235)(363.12894, 433.68918)(364.12827, 83.24938) PE(20:2(11Z,14Z)/18:4(6Z,9Z,12Z,15Z)) \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 32542 33296 35505 \N \N 27658 26833 27094 29693 31417 30904 44334 44654 45264 30007 34247 32471 33015 32873 35051 31446 29276 31126 \N 30095 30680 31926 5.43900 HMDB09294 C00350 \N (1528.0607, 657.47833)(1528.5654, 225.83789)(1529.0624, 629.4479)(1529.5674, 191.21124)(1530.0708, 470.13797) C58 H78 N3 O4 P S \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 29018 31098 30596 51260 58622 26622 24868 22309 39654 37855 34253 44519 42243 41880 26186 28127 29770 34458 32491 \N 19623 21453 28512 39401 33668 29610 23431 6.52797 \N \N \N (944.5526, 974.44617)(945.5548, 603.6947)(946.5616, 285.5304) PE(20:3(5Z,8Z,11Z)/20:3(8Z,11Z,14Z)) \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 29264 31004 33843 56645 59011 24661 25536 24278 27684 27168 26412 46864 46192 46812 27914 29847 29139 30703 31176 29918 26946 28135 29115 45870 29698 29560 27542 6.26898 HMDB09332 C00350 \N (1584.1095, 778.8337)(1584.61, 356.26996)(1585.1143, 790.21924)(1585.6149, 217.11742)(1586.1141, 418.77222) Esi+ 0.5200021 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 49977 49603 49031 \N \N \N \N \N \N \N \N \N 17710 16919 19200 59920 \N 5230 \N 0.52000 \N \N \N (489.8769, 3702.8135)(490.87878, 476.81876)(491.63217, 4898.0186)(492.63208, 305.3086) C28 H62 N15 O3 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 21363 23432 25452 89321 108522 17831 18046 18035 19438 20032 19555 48473 65262 48929 \N 69088 66363 16328 16718 18925 17297 17786 15966 \N 18776 18938 18112 4.53702 \N \N \N (679.50604, 1885.17)(680.50604, 541.66644) C15 H26 N4 O3 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 14294 18745 15247 62458 80809 \N \N \N \N \N \N 35258 43185 31279 \N \N \N 9184 9834 11699 \N \N \N 71957 \N \N \N 2.17502 \N \N \N (311.2112, 4353.978)(312.2189, 1225.4292)(333.18958, 941.0999)(334.19083, 180.17918) Calcium trimetaphosphate \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 36890 37009 33446 31915 29871 33704 34168 32351 37884 36441 30505 38516 31419 33511 30025 31404 35863 35823 35093 29649 33224 34787 38485 20475 39287 34653 33733 6.28198 HMDB38053 \N \N (1238.3209, 461.22073)(1238.8241, 747.9026)(1239.3263, 446.27747) C16 H19 N Esi+ 3.29201 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 38783 39347 40697 32066 31078 \N \N \N \N \N \N \N 20994 \N \N \N 3.29201 \N \N \N (451.31055, 3151.7249)(452.31094, 1415.3365)(226.15723, 1496.6566) C6 H14 O4 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 14136 20114 14684 84515 119234 14402 15992 18077 24336 20029 20009 47094 59353 47904 27012 22445 25870 \N 42226 35948 9480 9507 8496 86559 26679 \N \N 0.36500 \N \N \N (301.88593, 279.2)(302.1549, 108.75)(152.09204, 845.4862)(152.0972, 135.11624)(153.08789, 250.34999)(168.11873, 419.50098)(173.0782, 6972.006)(174.08427, 480.8262) Esi+ 6.3409743 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 35287 39550 41528 \N \N 31628 31781 33257 34824 37680 36545 36825 48925 40976 27676 29641 27217 29791 33345 35093 \N \N 33271 24062 29506 31713 32723 6.34097 \N \N \N (1129.7493, 795.6384)(1130.2573, 534.721)(1130.6985, 433.7239)(1130.8114, 472.3667)(1140.3219, 663.1805)(1140.8119, 1045.5814)(1141.3237, 666.6866)(1141.8068, 534.4142)(1142.3281, 276.81842) C43 H8 N4 O30 P4 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 31778 \N 32283 39437 43325 31026 \N 29400 32763 \N 28792 \N 37677 41084 30388 \N \N \N \N 32884 30464 \N \N 38052 \N \N \N 6.27199 \N \N \N (1184.8203, 543.9615)(1185.8112, 323.79785)(1166.8142, 770.99786)(1167.8127, 342.9407) C18 H41 Cl N9 O2 P \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 59906 59862 61465 \N \N \N \N \N \N \N \N \N 24325 23782 24915 67846 7251 6599 7673 0.51200 \N \N \N (482.29117, 6269.5557)(483.29044, 881.15)(484.2784, 1609.368)(485.28882, 51.839996) C34 H68 N20 P \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 33218 24227 28726 \N 28903 26770 23731 20535 24695 29531 22827 40424 47239 59838 49868 79110 28631 29571 40973 \N 30588 \N 32816 37457 28992 30420 25798 5.81899 \N \N \N (788.5739, 708.6187)(789.577, 317.97308)(771.7806, 549.7967)(772.74286, 518.0869)(773.52, 287.96823)(810.533, 1872.3638)(811.5312, 951.8121) C75 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 38264 41159 54316 \N \N \N \N 30816 \N 30372 \N 16658 38216 \N \N \N 23423 9755 \N \N 42913 \N \N \N \N 52672 0.88401 \N \N \N (537.3277, 774.725)(255.1585, 1981.5508)(256.15955, 416.7618)(257.15448, 385.11005)(272.18118, 133.41)(277.14084, 612.89) C49 H90 N20 O26 P3 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 15474 14371 \N 113628 118980 11725 \N 7037 12517 \N \N 50731 51670 49337 \N 21938 19551 21844 \N \N 13510 \N 15517 \N \N \N 13905 6.19498 \N \N \N (1468.5618, 2688.5396)(1469.5626, 1389.59)(1470.5721, 496.21796) 13-Methyl-1-tritriacontene \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 37590 \N \N \N \N \N \N 24616 \N 30516 29120 \N 77702 \N 26795 \N \N \N 35302 34931 \N 23755 \N \N 31511 33165 31677 5.30999 \N \N LMFA11000258 (1468.5485, 553.4642)(1469.0475, 1260.625)(1469.5487, 358.71335)(1470.0463, 802.2741) 1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-1,6-heptadien-3-one Esi+ 0.81900465 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 39392 \N \N 24792 \N \N 36001 34250 35413 \N 50232 \N \N \N \N \N \N \N 30722 30312 33924 \N \N \N \N 0.81900 HMDB29704 \N \N (233.18864, 9777.899)(234.19046, 1856.099)(235.1837, 129.85889) C59 H31 N25 O5 P4 S5 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 27470 26120 34693 \N \N 27034 24255 28833 29505 33407 29368 \N 36296 \N 45027 44167 43575 36971 32719 40278 44605 36412 38021 49969 32855 32295 37345 5.41399 \N \N \N (727.535, 165.39583)(1454.0511, 830.2739)(1455.052, 773.54315)(1456.0513, 486.91223)(1457.043, 226.69908)(1476.0487, 1054.0122)(1477.0457, 981.55554)(1478.0464, 625.51935)(1479.0415, 403.22443) 7,9-Pentacosanedione \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 64615 72151 \N \N \N 14349 \N 12997 \N \N \N \N \N \N \N \N \N \N \N \N 27144 27993 28426 \N \N \N \N 4.48703 HMDB35556 \N \N (381.3803, 659.2958)(382.38602, 191.22002)(398.40506, 3861.0627)(399.40384, 1168.1458)(400.40863, 816.3343)(403.35944, 476.23575)(404.35538, 131.35667) Lucidenolactone \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 35837 34968 34897 58007 57592 29079 30911 28396 35632 \N \N 55352 \N 50412 24259 \N 24587 33382 32651 \N 22733 \N 27815 \N \N 28665 29899 6.73597 HMDB30897 \N \N (951.4617, 1184.6959)(952.4706, 655.09784)(953.49066, 291.32776) PS(18:0/18:2(9Z,12Z)) \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 25018 41041 64539 \N \N \N \N \N \N \N 48156 17735 \N 16640 \N \N \N \N \N 3031 \N 70246 \N \N \N 6.69697 HMDB12380 \N \N (788.5498, 2046.2487)(789.5395, 1131.5725)(790.5386, 576.345)(810.582, 1117.02)(811.59973, 306.095) C27 H58 N5 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 32656 32489 38373 24080 29223 \N \N \N 24911 24825 24067 35409 42996 34255 \N \N \N \N \N \N \N \N 11629 122102 33367 33550 33116 5.82900 \N \N \N (453.47485, 3272.2903)(454.47632, 1159.5668)(455.466, 619.0499)(475.45807, 1545.1044)(476.4515, 641.4785)(477.4531, 98.973335) C6 H23 N6 O4 P3 S5 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 64475 67356 63476 \N \N \N \N \N \N \N \N \N 24027 23984 26693 71189 7546 7388 6613 0.52000 \N \N \N (496.96674, 7256.569)(497.9699, 913.6019)(498.9541, 1824.3519)(499.9565, 237.00877)(500.95724, 235.61833) C48 H37 Cl3 N28 O21 S4 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 36876 41336 38777 60026 10500 36875 36805 35474 38829 32687 38649 49758 2296 46997 8283 40699 40599 40275 37676 40304 36678 38213 38995 33986 41523 40395 37834 6.20072 \N \N \N (788.03906, 373.4133)(1575.0857, 524.67816)(1576.0929, 440.95187)(1593.067, 566.56)(1594.0706, 299.61334)(1594.1262, 283.31) Esi+ 0.5250018 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 64921 64962 65148 \N \N \N \N \N \N \N \N \N 24142 23345 25140 76541 6933 6357 6566 0.52500 \N \N \N (511.6419, 7295.7617)(512.64374, 1005.154)(513.62933, 1823.427)(514.6333, 256.6957)(515.631, 289.11002) Naringin \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 31567 30903 34518 76117 89156 24954 25117 24466 23557 27648 26252 48717 56892 52683 28558 29728 28268 27958 30131 30117 28148 29081 27561 68422 29229 28227 25294 6.28798 HMDB02927 C09789 \N (1183.3317, 630.0401)(1183.8314, 876.3903)(1184.3387, 548.5793)(1184.821, 559.8238)(1185.3326, 157.75667) C20 H45 Cl N9 O3 P \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 64845 66637 63227 \N \N \N \N \N \N \N \N \N 23228 22438 25342 77871 6818 7187 7528 0.53000 \N \N \N (526.3175, 6974.904)(527.3168, 1132.3829)(528.3042, 1748.823)(529.31354, 393.7)(530.30963, 314.665) C30 H2 O13 P4 S2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 56573 35350 16282 8152 74167 32359 7506 24293 30884 46424 35630 14009 88040 35437 45790 16658 47982 50563 8661 53718 55350 55038 17581 51719 24662 10451 43998 6.21398 \N \N \N (1533.6027, 819.44763)(1534.6064, 391.37598)(758.7945, 1669.0326)(759.8008, 622.2308)(760.7871, 109.76) C48 H98 N30 O2 P4 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 47282 48306 46168 \N \N \N \N \N \N \N \N \N \N \N 22978 77546 \N 6491 7214 0.49500 \N \N \N (626.3719, 4958.461)(626.8742, 730.17004)(627.37225, 286.78497)(627.874, 40.93)(1273.733, 739.19794)(1274.737, 469.05402) C44 H93 N29 O26 P3 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 36621 36623 37687 47428 45152 28474 27698 27698 32365 30961 30164 53806 52200 50276 32701 35719 34302 36141 37536 35043 32488 31058 35407 39975 35871 34170 32514 6.22698 \N \N \N (1537.6134, 1072.5822)(1538.6161, 680.4753)(1539.6128, 211.43518)(1559.6072, 1087.5186) C57 H105 N25 O8 P3 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 33872 30906 25767 \N \N \N \N \N \N \N \N \N 12717 13155 14988 126380 \N \N \N 0.35700 \N \N \N (681.394, 921.79144)(681.8995, 588.1557)(682.3853, 377.4075)(1361.7827, 583.2775)(1362.7828, 390.1775)(1363.7909, 576.94)(689.90985, 2905.4685)(690.4097, 2044.7528)(690.9119, 835.07574)(692.39215, 3187.3572)(692.8892, 1731.7567)(693.39014, 844.70166)(693.885, 229.762) C50 H104 N5 P \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 20329 20231 26110 76351 108561 12645 14459 14208 15921 17379 13255 41953 61649 47454 28601 32032 30560 29939 22905 27636 37483 34875 38504 154823 23916 22071 20924 5.26701 \N \N \N (806.80945, 3005.5088)(807.8141, 1575.2352)(808.8194, 496.08334)(809.821, 137.49667)(828.79517, 571.12885)(829.80115, 349.17218)(830.8062, 143.40303) C24 H40 Cl N4 S \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 58212 58070 61199 \N \N \N \N \N \N \N \N \N 27875 24244 27079 58750 8320 8656 \N 0.50400 \N \N \N (452.2735, 479.0078)(429.2703, 850.9889)(430.26868, 295.74)(431.25946, 1022.7412)(464.9612, 3155.7444)(465.29102, 433.53833)(466.28537, 3032.8584) SM(d18:0/20:2(11Z,14Z)) \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 35914 46597 45905 25887 26662 \N \N 30175 \N 45515 48321 44240 \N 34411 31626 31330 \N \N \N \N \N 45990 \N 31372 30306 6.24199 HMDB13465 C00550 \N (1532.2009, 557.76135)(1533.2006, 745.7087)(1534.2051, 489.5287)(1534.6053, 423.22998) C8 H20 Cl2 N3 O5 P3 S2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 60595 67634 65524 \N \N \N \N \N \N \N \N \N 26671 25601 28436 70772 8314 8645 8356 0.50400 \N \N \N (465.95132, 4860.768)(466.95322, 462.45102)(467.9502, 4059.3237)(468.95148, 333.275)(469.93802, 823.2988)(470.9345, 246.0514)(471.93253, 246.82426)(447.94174, 889.18005) C22 H47 N Esi+ 2.655013 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 32065 33681 39174 \N \N 33434 33235 33449 21676 24353 22436 \N 100929 \N 31992 33735 46872 51133 \N 52821 25617 25324 27270 59067 30279 28559 28299 2.65501 \N \N \N (326.37732, 3966.6367)(327.37918, 991.5)(328.37656, 91.63555)(364.3244, 91.94) C28 H59 N29 O3 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 34863 52736 39222 11574 6246 49131 20832 14588 42962 42996 25102 55482 52809 54179 53298 46845 54954 54099 48561 18870 7472 46070 47293 17795 54728 41183 8672 5.67300 \N \N \N (850.54443, 1201.1995)(851.5382, 353.62888)(872.53516, 596.7681) C58 H88 N11 O P3 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 64412 39243 41624 \N \N \N \N \N \N \N \N \N 34931 28528 36311 94702 13163 10103 11405 0.47400 \N \N \N (524.8279, 1275.9989)(525.3225, 998.94)(525.8325, 358.995)(1048.648, 141.4725)(1049.6514, 86.42667)(533.33813, 1513.7386)(533.8433, 757.36127)(534.33264, 530.5637)(535.8178, 1354.095)(536.3194, 995.629)(536.8214, 251.043) Esi+ 0.52100205 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 60172 64888 64373 \N \N \N \N \N \N \N \N \N 22568 20807 20527 71633 \N 5565 7082 0.52100 \N \N \N (502.6505, 4595.312)(503.64975, 618.2689)(504.63574, 2827.1423)(505.63937, 229.96715)(506.64096, 2476.5542)(507.6439, 229.5025) C12 H28 Cl2 N3 O7 P3 S2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 64697 70937 67557 \N \N \N \N \N \N \N \N \N 24267 22596 23027 85862 6670 6735 7081 0.53900 \N \N \N (554.0036, 5108.7036)(555.0062, 810.51697)(556.00226, 4126.378)(557.0051, 364.09113)(557.98926, 754.3966)(558.9817, 256.86002)(559.98737, 369.915) Esi+ 5.487002 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 45128 47485 \N \N \N 26075 \N 25977 39628 50286 41571 \N \N \N \N \N \N \N \N \N 41186 24287 \N \N 5.48700 \N \N \N (1117.3525, 595.0111)(1117.853, 643.23004)(1118.358, 361.61)(1118.7957, 249.3675)(1128.7863, 657.1066) 3-O-Feruloylquinic acid \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 39631 \N 43086 \N \N 37473 38189 39277 38986 40745 40151 40565 35311 43555 33338 32448 30334 35863 41064 36902 34877 38237 38971 \N 38929 39074 36730 6.34197 HMDB30669 \N \N (1127.3177, 993.5809)(1127.8125, 1388.3496)(1128.3188, 898.48566)(1128.8046, 758.12134)(1129.3291, 648.14166)(1129.8232, 837.00244)(1130.334, 465.6682)(1130.806, 414.5694)(1131.3163, 278.39706) Esi+ 6.3459845 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 38579 42579 43535 \N \N 36579 \N \N \N 40781 41128 43693 \N 42480 31947 31920 29469 \N \N 37926 36326 36975 \N \N \N \N 37265 6.34598 \N \N \N (1126.7946, 482.9186)(1127.3179, 964.66473)(1127.8124, 1347.164)(1128.3186, 859.5626)(1128.8047, 738.55597)(1129.3292, 658.8688)(1129.824, 833.88873)(1130.3341, 463.2547)(1130.8062, 406.768)(1131.3164, 271.0353) Hyperforin \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 38787 44697 36458 \N 13377 47680 46534 51744 48508 47397 45721 22947 13888 19380 42036 42625 43251 36620 40710 33741 43313 44256 48544 2752 49052 47960 40761 6.08498 HMDB30463 C07608 \N (537.39197, 4583.935)(538.3947, 1635.6821)(539.3825, 532.93774) CL(16:0/18:2(9Z,12Z)/18:0/18:0) \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 24537 25093 27979 93283 111557 15278 20808 18889 24183 25460 32756 56005 71947 43793 32715 26888 30764 18435 24474 24093 \N \N 17583 118365 22802 22893 24028 5.40700 HMDB56699 \N \N (1448.0615, 1342.7833)(1449.0631, 810.96185)(1450.0621, 1033.2737)(1470.0518, 919.3652)(1471.0492, 691.4144) Esi+ 6.2609725 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 38218 39081 38679 \N \N \N 34669 35839 38584 37948 35160 43907 42098 42534 35131 38663 38546 \N 37923 \N 37483 34401 39347 \N 39778 38415 36565 6.26097 \N \N \N (1166.3201, 926.1143)(1166.8147, 786.1157)(1167.3226, 386.59525) C34 H52 N30 O9 P2 S3 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 34565 35137 37847 64008 72162 30116 28936 29386 31222 32929 29711 47740 53739 51100 32336 34938 34295 31753 33373 34916 34236 32392 31071 58449 30851 33650 33288 6.28198 \N \N \N (1183.3285, 562.23267)(1184.3363, 472.4285)(1165.3138, 707.39307) C26 H7 N3 O21 P2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 16910 \N \N 58500 130784 \N 16255 \N 20765 \N 7808 \N 73674 \N 10512 29485 36605 27899 14424 36179 16251 \N 30790 128694 6579 \N 28038 5.63498 \N \N \N (759.9118, 3666.8264)(760.90967, 1074.7689)(761.9149, 271.3611)(781.8957, 979.20776)(782.90546, 461.68408) C37 H71 N O5 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 21225 21388 26556 44905 61391 21483 20480 22174 20236 22407 24573 31919 45959 34343 45300 49625 44812 46537 46397 57663 38424 35138 32409 99902 36716 39906 45133 6.41097 \N \N \N (610.5409, 4665.971)(611.5446, 1974.7999)(612.54724, 501.11777) C53 H31 Cl3 N26 O13 P S3 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 38839 38251 44112 \N 44584 33324 32150 32464 36609 38475 38129 \N 48903 \N 37622 41180 38090 42166 42437 \N 34794 34352 37741 \N 37606 38025 39102 5.36654 \N \N \N (1472.0602, 559.9037)(1494.0522, 678.2768)(1495.0527, 594.6269)(1496.0576, 576.105) C37 H62 N6 O2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 30562 28431 28295 68824 84054 24241 26924 25301 27017 27423 29801 49844 62770 51361 32804 34422 34562 29046 30931 29696 41769 40000 40435 107925 28195 24285 3418 4.86701 \N \N \N (623.5014, 1600.0525)(624.5044, 746.1519) C50 H82 N28 O21 P2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 36245 36921 43590 71474 68275 29190 27752 28117 30075 32159 32775 62551 72791 62969 27807 31734 28488 30497 30484 33741 25703 24331 26790 56042 29629 32097 30968 5.47300 \N \N \N (1473.5756, 2044.6896)(1474.5786, 1234.3076)(1475.583, 446.42368) Esi+ 5.454002 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 40494 42725 40424 41291 10828 37730 38050 38075 40719 41840 38724 50787 45168 46702 36578 37541 38336 38754 37266 39099 37723 36921 38354 \N 40565 39464 37904 5.45400 \N \N \N (1141.2968, 585.23346)(1141.7921, 862.4589)(1142.3009, 592.29846)(1142.7938, 618.48114)(1143.3081, 266.01575)(1143.7941, 316.66846)(1157.7946, 319.14154) C53 H73 N O P2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 45645 39955 14370 \N 37298 35522 42827 \N 44528 45308 \N \N \N 37310 \N 32866 \N 39140 31728 44565 35566 61303 \N 35966 \N \N 5.36301 \N \N \N (401.7669, 1780.4457)(402.2675, 1284.1593)(802.52405, 147.5925)(803.5197, 129.87666) C39 H64 N3 O3 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 30153 28134 28295 68663 83532 24342 26566 25124 26798 27804 28685 49701 62436 51592 32063 33948 33654 29046 30336 29696 41189 39832 40435 107436 27268 24007 23732 4.86701 \N \N \N (623.50165, 1634.8685)(624.50476, 761.70483)(625.5044, 186.55743) C39 H64 N3 O3 Esi+ 4.8670115 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 30153 28134 28295 68663 83532 24342 26924 25124 26798 27423 28685 49701 62436 51592 32063 33948 33654 29046 30336 29696 41189 39832 40435 107436 27446 24007 23732 4.86701 \N \N \N (623.5016, 1634.1573)(624.50476, 761.1333) PE(14:0/18:0) Esi+ 4.9490104 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 42295 42552 48302 32102 41930 37190 28530 26760 48791 32656 45431 23369 36038 22141 42946 43423 43451 48010 49365 31958 44166 42514 47377 60523 31399 32276 32215 4.94901 HMDB08826 C00350 \N (692.51965, 1053.2152)(693.51746, 462.91995)(714.5055, 1383.9827)(715.50385, 646.34595) C36 H45 N25 O26 P4 S5 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 67061 72486 \N \N \N \N \N 45420 20678 67780 23645 \N 24992 \N \N \N \N 23155 8095 \N \N \N \N \N 5.45300 \N \N \N (764.5334, 956.22003)(765.03687, 478.485)(765.5305, 523.5587)(1528.068, 704.72)(1529.0667, 656.3034)(1530.0697, 538.11993) C56 H79 N2 O9 P2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 41288 43906 38701 42453 42663 42424 40147 41141 36701 43764 36717 35481 41864 42024 33333 36152 39947 39546 40340 38579 33295 38743 42540 26441 47014 41303 35161 6.42497 \N \N \N (986.5331, 695.0046)(987.539, 427.23996)(988.55237, 161.97809)(1003.54126, 163.60345) C56 H68 N3 O8 P2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 29559 49455 63480 37005 34418 37367 29516 \N 29932 48827 53060 47216 36557 37215 41673 31597 38359 39459 27886 \N 28407 50827 35412 37925 39898 7.25093 \N \N \N (973.4557, 779.00287)(974.4585, 479.67914)(975.47095, 205.22137) C58 H60 N3 O3 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 39308 42507 42251 15281 11603 55886 49890 52151 59406 45407 35840 38833 22292 28324 43017 34984 41219 56232 49092 33697 43563 45849 49018 4039 51630 48765 34891 5.33300 \N \N \N (847.48236, 356.97925)(848.4805, 230.63121)(864.4966, 1668.7805)(865.50183, 861.9903)(866.5224, 435.50568) Esi+ 6.2849703 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 43762 44890 46378 37293 \N \N \N \N \N 52488 42948 48783 39127 29437 41081 37082 41611 32983 38597 39122 44166 35842 40957 \N 35831 6.28497 \N \N \N (1217.8285, 555.8347)(1218.826, 319.10947)(1239.8282, 400.47205)(1240.8242, 393.3921)(1241.8221, 337.88998)(1242.8298, 446.5814) C55 H94 N27 O2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 40871 42517 41402 41550 39516 38892 37474 36653 40064 42014 37215 47789 46519 46897 38465 41362 42027 38526 41148 39558 39671 34941 40094 39850 40642 42332 41008 6.26798 \N \N \N (1165.8158, 1053.2657)(1166.8146, 785.59955)(1167.8112, 347.59518) > limit Esi+ 6.339984 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 40196 \N \N \N \N \N 41809 43858 \N 43486 51312 45395 \N \N \N 35617 \N \N \N 37790 \N \N 35986 37665 39655 6.33998 \N \N \N (1497.1317, 929.0645)(1497.6132, 368.07095)(1498.0851, 1733.4762)(1498.5894, 321.63635)(1499.082, 1506.7736)(1499.5851, 214.11818)(1500.0858, 827.7063)(1500.5952, 244.82997)(1501.0859, 470.01364) C8 H15 Cl S \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 25445 22706 29219 \N 180465 23056 \N \N \N 24270 26918 \N 50858 41106 29976 37009 32432 \N 60540 63473 34668 31474 28991 \N \N 24288 22197 0.44800 \N \N \N (179.06262, 11299.864)(180.06903, 1387.1836)(181.06863, 3575.0183)(182.07166, 269.1733) (R)-3,4-Dihydro-2-methyl-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-2H-1-benzopyran-6-ol \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 47577 48776 44468 \N 6003 44977 45561 49886 47681 49377 44428 48225 10329 45518 42792 43142 46303 46551 46616 43139 44192 44999 48455 2262 49909 47012 44568 6.14556 HMDB36368 \N \N (1185.8098, 354.9777)(1186.313, 486.44812)(1186.8134, 844.48737)(1187.3153, 561.36536)(1187.8156, 588.2327)(1188.3147, 374.3631)(1188.8103, 439.31003)(1189.3118, 158.27)(1189.8153, 81.12)(1190.2906, 224.83) Esi+ 0.52100194 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 65925 73341 70628 \N \N \N \N \N \N \N \N \N 27076 24514 25795 75525 6924 7216 \N 0.52100 \N \N \N (508.3261, 4637.9233)(509.3221, 729.51)(510.3118, 4941.277) C11 H4 O26 P4 S \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 46875 \N 49386 120146 \N \N 40916 \N 38498 \N 43110 \N \N \N \N \N 13578 50825 34100 \N 32581 30067 28671 \N \N 18171 \N 5.35001 \N \N \N (708.7719, 3602.3655)(709.7804, 811.987)(710.77734, 185.46)(730.7602, 766.74994)(731.75946, 306.04166) Esi+ 0.5120019 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 73291 74846 75234 \N \N \N \N \N \N \N \N \N 31224 29354 31845 81663 8688 8586 8761 0.51200 \N \N \N (480.6263, 5518.4307)(481.62924, 576.921)(482.62573, 4707.0703)(483.6305, 327.145)(484.61273, 924.81995)(485.6043, 243.22144)(486.60944, 320.62717) Esi+ 6.2299805 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 42454 39825 44164 67978 65352 36272 35316 34422 40583 41638 37434 52203 63937 60827 33991 33859 35517 41409 40036 40375 34921 31000 36057 55775 38166 36632 35585 6.22998 \N \N \N (1566.1226, 776.3845)(1567.1206, 925.37823)(1568.1233, 596.32666)(1569.1202, 290.4211)(1588.0963, 418.54596)(1589.0985, 334.08188) Trifucosyllacto-N-hexaose \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 40857 39726 49648 48070 50782 32507 32007 32395 36984 25366 37067 82683 54312 69674 37923 37418 34731 44749 39791 22915 35166 33122 33109 94981 \N 37238 35579 5.48500 HMDB06621 \N \N (756.2814, 527.2628)(756.77985, 710.555)(757.2889, 351.19583)(1511.5906, 1042.155)(1512.5945, 1057.1301)(1513.5951, 460.07193) C45 H31 N27 O30 P3 S \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 30518 40682 24339 110713 \N 40710 44472 41803 35875 46584 36274 77708 \N \N 42359 37498 38924 47156 37618 28225 26686 33040 43019 \N 44552 39816 50931 5.49500 \N \N \N (776.5336, 591.7765)(777.03516, 280.69305)(777.527, 473.13696)(778.04254, 194.506)(793.5499, 865.39)(794.05505, 248.44499)(794.5481, 822.91)(1555.0734, 1004.00885)(1556.0752, 526.15955)(1557.0707, 232.27348)(1571.0524, 351.99002)(1574.0609, 113.62392) Molybdopterin guanine dinucleotide \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 40596 42216 52310 58559 68972 \N 28844 \N \N 34455 15160 49296 70706 49026 16033 17965 \N 41506 41001 45352 \N \N \N 70144 \N \N \N 5.56402 \N C19928 \N (1499.0835, 871.62823)(1499.5891, 905.5876)(1500.0797, 1108.1799)(1500.5925, 554.1364)(1501.0712, 622.75116)(1501.586, 183.40688)(1502.0609, 668.6644) Esi+ 5.6539974 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 22998 22746 26021 72553 32448 37615 39062 39682 22098 22425 21257 73779 90914 72646 61679 65970 62615 48136 49025 49248 17820 16658 18849 90996 37942 36100 36578 5.65400 \N \N \N (480.5492, 2718.2793)(481.55222, 1002.5064)(482.5516, 154.51308) alpha-Tocopherol succinate \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 47431 46439 50638 45566 51193 47328 46660 45684 50521 48627 38262 41653 43414 44249 42569 31885 31746 47455 45194 40837 36304 36584 46821 45105 47191 45154 44602 4.78301 HMDB33685 \N \N (531.40906, 1367.6525)(532.4129, 559.893)(533.4218, 378.41086)(553.3862, 1865.6943)(554.3956, 1000.7581)(555.39215, 509.0596) O-6-deoxy-alpha-L-galactopyranosyl-(1->3)-O-[O-6-deoxy-alpha-L-galactopyranosyl-(1->4)-O-[O-6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)]-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-O-2- \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 48325 50368 \N 67597 24186 44879 \N \N 54024 41027 39671 \N \N 75714 19089 \N \N 45763 \N 32917 38873 26803 43521 \N 51291 46319 \N 5.49901 HMDB06669 \N \N (755.77264, 3896.8938)(756.27826, 567.9659)(756.7791, 759.31354)(757.285, 371.73248)(757.78595, 312.36563) Guaiol acetate \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 29586 51147 76023 \N \N 12931 \N \N 22351 \N \N 28819 29494 \N \N \N \N \N \N \N 76086 113710 23130 \N 23427 1.25800 HMDB37218 \N \N (265.21365, 5250.5312)(266.2158, 1305.0164)(303.1678, 384.81796)(289.30032, 1366.4487) C9 H3 Cl3 O4 P4 S5 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 60278 66337 65486 \N \N \N \N \N \N \N \N \N 21087 19868 21116 94570 \N \N 6220 0.54600 \N \N \N (564.67444, 2900.0273)(565.6762, 619.79004)(581.70386, 3116.7175)(582.70496, 558.3263)(583.6892, 3270.9688)(584.6817, 348.46713)(585.6884, 1796.3015)(586.6723, 1035.335)(587.67456, 242.38666) PA(22:1(11Z)/20:5(5Z,8Z,11Z,14Z,17Z)) \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 47254 \N 43563 \N \N \N \N \N \N \N \N \N \N \N \N \N \N 43202 \N 6.21795 \N \N LMGP10010748 (1554.0923, 438.55997)(1555.0905, 312.83667)(1571.1074, 452.21335)(777.54175, 237.97334)(794.5686, 1073.1566) Triethanolamine \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 5695 \N \N 30487 40638 14051 12829 12161 \N \N \N 30688 35489 29204 8283 8417 11861 23630 24428 22970 5519 \N \N 143619 151394 145939 140369 0.34300 HMDB32538 C06771 \N (337.18225, 304.94446)(150.11108, 3422.403)(151.11168, 213.44247)(132.0979, 794.3242)(172.09375, 6324.211)(173.09145, 883.25) C3 H8 Cl N P Esi+ 0.44800228 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 36710 32581 45980 \N \N 35013 40044 39123 33404 38904 38233 49954 69277 52159 35188 42354 42387 73946 65140 79888 39821 40614 50823 48803 31133 32720 32182 0.44800 \N \N \N (125.01555, 13388.44)(126.014046, 879.914)(127.01698, 4474.8374) C23 H49 Cl2 N8 P \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 78108 82294 79011 \N \N \N \N \N \N \N \N \N 28757 28837 30699 104876 8754 8088 7498 0.53100 \N \N \N (539.3278, 5489.4478)(540.32965, 819.98303)(541.3269, 4606.8247)(542.32764, 442.79376)(543.31335, 938.18756)(544.30725, 227.29286)(545.31146, 409.71432)(546.303, 150.12) C55 H26 N22 O24 P4 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 36166 39527 24016 \N \N 75958 62444 26725 29289 51023 27655 107871 \N 41641 \N 37836 35879 \N \N \N 55250 43502 60875 \N 39439 \N 29335 5.47100 \N \N \N (752.02924, 1341.6815)(752.5307, 934.07886)(753.03156, 283.885)(769.0538, 1589.9978)(769.55035, 973.7544)(770.05725, 320.64062)(1503.0548, 1067.0977)(1504.0592, 741.70447) C10 H9 N O16 P2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 78617 83879 80908 \N \N \N \N \N \N \N \N \N 32482 29003 33182 90910 10189 9639 10387 0.51200 \N \N \N (461.94684, 4021.39)(462.9502, 441.94003)(478.97565, 3738.5872)(479.97293, 499.03998)(480.96082, 4176.752) (R)-3,4-Dihydro-2-methyl-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-2H-1-benzopyran-6-ol Esi+ 6.1599793 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 49093 53363 47283 \N \N 47820 50892 \N 50853 53794 46483 47615 3345 41569 46510 47253 47788 48066 50115 45466 45641 47867 51756 \N 55002 51002 47298 6.15998 HMDB36368 \N \N (1185.8093, 361.86694)(1186.3129, 494.01703)(1190.7988, 329.15778)(1186.8126, 856.22565)(1187.3147, 577.10046)(1187.815, 601.92474)(1188.3152, 384.2361)(1188.81, 441.0065)(1189.3151, 181.13216)(1189.795, 232.90215)(1190.2969, 186.6326) C60 H120 N30 O15 P \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 77223 79304 78434 \N \N \N \N \N \N \N \N \N 30047 26050 28795 129786 5696 5794 7691 0.52500 \N \N \N (766.97046, 1292.5311)(767.4717, 1270.4149)(767.97455, 692.5943)(768.47144, 284.75497)(1532.9349, 189.7425)(775.4845, 2918.0151)(775.9867, 2315.2358)(776.4876, 1081.4099)(776.98914, 423.56113)(777.4808, 197.40286)(777.96295, 2071.81)(778.4645, 1655.943)(778.9657, 751.484)(779.46826, 385.59714) O-6-deoxy-alpha-L-galactopyranosyl-(1->3)-O-[O-6-deoxy-alpha-L-galactopyranosyl-(1->4)-O-[O-6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)]-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-O-2- Esi+ 5.509004 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 52207 54054 \N 91801 26067 53566 \N \N 56398 45229 42980 \N 1268 77613 \N \N \N \N \N 34218 41180 28282 46370 \N 57415 45834 \N 5.50900 HMDB06669 \N \N (755.77246, 3630.9954)(756.28174, 570.7993)(756.7794, 716.205)(757.2852, 370.8323)(757.7857, 306.2954) cis-5-Tetradecenoylcarnitine \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 22551 43507 49463 102290 111261 31191 31244 20845 40365 39759 36966 58995 80708 59662 30466 43924 29571 49010 48909 41423 29940 38711 30094 102848 30043 31869 40113 5.63600 HMDB02014 \N \N (1146.8245, 2937.9949)(1147.3267, 2025.5713)(1147.8259, 1087.4855)(1148.3314, 604.67035) Esi+ 6.27898 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 51162 52001 47732 33892 29426 50208 50635 51465 54510 55361 46822 41694 \N 35077 46845 47965 51916 50140 53468 45103 48275 48238 53369 26516 59267 53826 48389 6.27898 \N \N \N (1232.8165, 287.085)(1233.3142, 337.93768)(1233.815, 470.45697)(1234.3187, 366.30798)(1234.8221, 394.47498)(1260.3169, 404.49768)(1260.8235, 404.232) Cohibin A \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 37616 36259 46788 95712 136390 38732 37254 40973 27236 36309 38212 59136 91159 61533 34419 41409 34357 29123 29639 36974 26758 25056 23429 114173 30287 32748 39372 7.07595 HMDB31168 \N \N (549.487, 1312.4312)(550.4908, 510.84445)(551.4901, 128.0074) C60 H26 N24 O18 P S3 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 52986 51162 53281 \N \N 49717 48264 49442 55017 51996 50060 54194 \N 54101 35655 38950 36450 45922 45919 46164 43467 44925 46596 \N 49547 45923 44726 6.34097 \N \N \N (749.53876, 979.8613)(750.04517, 570.60626)(750.54083, 614.68506)(1498.0837, 1680.9424)(1499.0817, 1475.2125)(1500.085, 802.8774)(1501.0863, 424.53827) C56 H94 Cl3 N24 O23 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 49849 48882 49110 50262 50959 38728 38760 38744 48817 43874 41079 71544 57214 61042 42505 45568 46876 51005 51571 46521 43443 41772 49396 40207 52470 45340 44761 6.17698 \N \N \N (1576.6062, 201.82846)(1558.6025, 1596.2609)(1559.607, 1102.3348) Chlordecone \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 81664 87935 86538 \N \N \N \N \N \N \N \N \N 32216 29331 33195 101199 8520 8554 9064 0.53000 HMDB59603 C01792 \N (524.65295, 6178.8423)(525.65515, 857.2591)(526.6518, 5276.1387)(527.6561, 384.44775)(528.63837, 908.2099)(529.6319, 273.86002)(530.63605, 394.21997)(531.6451, 77.8) C58 H45 Cl3 N7 O29 P4 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 48065 34829 53080 66118 62749 37806 38035 29752 37967 41754 38467 71658 68323 68705 25181 38627 51163 46913 46894 63300 49803 62669 38040 56964 51655 30596 38798 5.45700 \N \N \N (767.0378, 992.1099)(767.54016, 1902.3014)(768.04297, 501.62268)(1533.069, 260.23962)(1534.0713, 353.36444)(1535.0709, 268.51205)(1536.0936, 2005.9984)(1550.0616, 295.7455) 5-Oxo-6-trans-leukotriene B4 Esi+ 3.2929971 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 48544 \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3.29300 HMDB12824 \N \N (669.4274, 411.56)(707.381, 62.87)(168.1225, 310.83)(335.2231, 5469.25)(336.2271, 1164.53)(337.22, 570.13) Viniferal \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 32031 59269 55386 \N \N 51144 51954 51727 32968 55786 51532 69558 52707 \N 48618 50296 52334 58872 52927 51699 48885 48554 57264 9034 40418 37683 \N 5.51200 HMDB29790 \N \N (1149.333, 447.11353)(1149.8302, 601.8387)(1150.3313, 443.79828)(1150.8282, 454.84995)(1151.3148, 245.7132)(1151.8105, 304.80997)(1152.2966, 111.96667) C14 H42 Cl2 N13 O2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 84668 87922 87317 \N \N \N \N \N \N \N \N \N 31977 31865 35795 96248 11159 10182 10167 0.52000 \N \N \N (495.3016, 5962.4556)(496.3029, 796.282)(497.30084, 5192.6436)(498.3047, 473.41443)(499.28775, 1009.5166)(500.2829, 342.5157)(501.28564, 475.44858) C27 H53 N22 P \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 34859 74688 89231 \N \N \N \N \N 26362 45308 64816 50095 \N 27662 \N \N \N 26912 \N \N \N 96066 23875 \N 30201 7.05995 \N \N \N (717.46313, 1809.8408)(718.4668, 744.35333)(719.4635, 38.274) C43 H82 N29 O21 P3 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 47495 49882 59182 115852 107224 32641 32792 32022 34456 35521 34944 71431 95069 79566 29733 32009 29020 36261 37894 39779 30927 28260 29943 96068 37159 37153 38036 5.34100 \N \N \N (1434.5525, 4061.7917)(1435.5552, 2459.883)(1436.554, 808.48364) C8 H19 Cl2 N5 O10 P2 S \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 90557 90000 87284 \N \N \N \N \N \N \N \N \N 33470 31508 34327 100694 9221 9699 9286 0.52500 \N \N \N (509.97723, 6340.202)(510.9804, 821.901)(511.97696, 5467.6045)(512.9785, 369.395)(513.9633, 868.8961)(514.96075, 304.62857)(515.9595, 389.02856) C53 H39 N30 O23 P4 S4 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 36238 62050 59213 \N \N 69254 74257 70174 24053 38275 31685 \N \N \N 8424 58179 13211 35134 56485 10002 66371 63974 71046 \N 67392 64988 62276 6.13597 \N \N \N (858.5396, 1066.6238)(859.03485, 831.67523)(859.5378, 740.9153)(860.0433, 174.25812) C58 H97 N22 O3 S \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 56854 56623 52316 11150 6949 52123 54564 54008 56014 51623 51231 55999 49422 55018 49587 53843 52575 47532 49839 55941 50813 53029 56779 \N 60245 58264 51817 6.24898 \N \N \N (1182.7993, 460.1696)(1183.8135, 346.97)(1184.8115, 340.62)(1199.8171, 750.40424)(1200.8191, 593.8547)(1201.8186, 322.41388) C60 H33 N20 O26 P3 S \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 50915 51573 51558 \N \N 46656 44514 42868 50520 49744 46540 64329 62075 61495 45244 48568 47549 50793 50001 50128 46118 46207 49699 \N 51001 49833 46384 6.21998 \N \N \N (788.03906, 409.66965)(1575.0875, 549.5308)(1576.0944, 483.1196)(1577.0908, 306.135)(1592.1019, 470.29166)(1593.1027, 628.983)(1594.1074, 320.41794) C58 H47 N15 O27 P4 S3 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 55019 50555 43138 50421 62280 43238 53072 40868 46477 41905 44384 69103 58521 54502 50108 42749 58366 47647 50756 47851 44062 53222 59154 50368 48460 49953 39388 6.27898 \N \N \N (803.551, 1079.1838)(804.0544, 844.2319)(804.55457, 675.88696)(805.0578, 122.81407) Esi+ 5.4390035 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 50089 48959 54865 83361 \N 43410 39261 41368 41981 48481 44184 69285 73464 72149 46768 50101 30337 52736 49843 52539 47907 42195 46638 44064 43870 46127 46149 5.43900 \N \N \N (763.5183, 441.27505)(764.0248, 181.25385)(1528.0619, 640.28656)(1529.0632, 605.61536)(1530.0715, 473.835)(1531.0717, 299.27927)(1532.0872, 470.125)(1533.0852, 422.2) C40 H36 N14 O P \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 48812 52723 51966 54775 54662 40918 42498 41296 46885 46248 44102 70228 67218 67223 47789 51321 51107 52521 52601 50266 46734 44698 49135 48734 50629 45943 47726 6.17598 \N \N \N (1519.5938, 1075.7358)(1520.5956, 1095.0159)(1521.5988, 668.67523)(760.29333, 276.5945) C31 H66 N21 O S \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 20128 36422 19413 112467 113548 28563 35325 33256 \N 35080 31875 59005 89027 65334 \N 41265 41093 43409 21567 \N 29612 \N 26633 144863 \N 44555 46825 5.01602 \N \N \N (391.27658, 1188.0972)(781.5561, 4956.2183)(782.5592, 1668.9996)(783.54474, 578.025) C17 H13 N8 O6 P4 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 78528 81425 81581 \N \N \N \N \N \N \N \N \N 27992 26128 29133 117175 \N 8348 8761 0.54000 \N \N \N (549.99866, 3129.5212)(550.99963, 581.18225)(567.0281, 3334.6768)(568.02954, 601.1222)(569.0134, 3576.97)(570.0023, 377.56665)(571.01227, 1877.2998)(571.9968, 1059.3099) Esi+ 5.4559994 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 55166 55139 50366 \N \N 49615 47051 49496 54517 48397 42779 68494 54145 61054 44738 42924 51224 50487 53983 41329 49537 47711 53334 \N 55747 51419 52319 5.45600 \N \N \N (1140.7744, 468.69882)(1141.2959, 567.46545)(1141.7913, 848.87787)(1142.3005, 557.28455)(1142.7926, 598.4137)(1143.3076, 236.56334)(1157.7921, 326.87042) C39 H43 Cl2 N25 O30 P3 S \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 57496 64081 \N \N \N 46849 \N 45377 48170 \N \N \N \N \N \N 47578 \N \N 55612 51551 \N 50324 63855 \N 48464 \N 42649 5.47199 \N \N \N (768.5496, 2136.5422)(769.054, 1644.1934)(1537.0991, 2839.2532) C31 H23 Cl3 N5 O6 P S \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 51556 54631 54336 \N 52378 46517 47335 46469 46965 52537 48149 64083 59380 58729 48126 52763 50611 52394 50782 48793 50054 49143 52317 51627 54149 54407 49592 5.39900 \N \N \N (1476.0525, 722.56305)(1477.0463, 665.6339)(730.02454, 2525.7712) Nervonyl CoA \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 57780 60189 59624 35429 37641 52981 53131 51479 58133 60981 55265 75236 66940 72622 49936 46843 55830 55565 45359 52984 49913 47800 51932 18349 57899 44409 53528 5.51400 HMDB60237 C16532 \N (1154.4137, 1127.7445)(1154.9135, 1348.9783)(1155.4165, 886.4292)(1155.9141, 548.07886)(1156.3092, 274.60382) Heptanoylcarnitine \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 18498 62464 60042 \N \N 68422 74650 69473 67466 69033 62339 \N 3754 6835 42638 58921 45204 18380 61028 52355 63027 66011 70820 \N 66706 69614 62680 6.14098 HMDB13238 \N \N (858.54083, 889.9913)(859.035, 684.3117)(859.53864, 649.6161) (3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnopyranosyl-(1->4)-rhamnopyranosyl-(1->2)-[(E)-feruloyl-(->4)-rhamnosyl-(1->6)]-glucoside] \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 45642 42981 38812 82599 84967 46146 45831 43936 \N 41385 \N 78303 71294 72048 45726 48137 50413 56730 55693 51502 36976 37969 46522 68809 55796 51122 49809 7.23794 HMDB40688 \N \N (995.44696, 998.4624)(996.4522, 512.04565)(997.4721, 175.41167) C45 H82 N2 O4 P2 S2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 15456 10499 21922 \N 8508 115109 151194 109568 108371 107082 104797 6469 \N 6351 8951 11145 10539 92877 15002 27931 18424 83518 49554 2568 14374 132693 116463 6.13298 \N \N \N (841.52576, 1907.7728)(842.52985, 960.4492)(843.5273, 442.84476)(844.5244, 82.77833)(823.52856, 369.23874)(858.5415, 941.7173) Esi+ 0.5170018 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 91821 98775 97593 \N \N \N \N \N \N \N \N \N 37337 34794 36938 109948 10547 10662 11591 0.51700 \N \N \N (476.622, 4616.687)(477.6237, 538.12805)(493.65073, 4240.9287)(494.65155, 529.809)(495.63647, 4352.2803) C32 H67 N24 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 48688 54440 31673 \N \N 45011 56826 47246 58854 61407 66375 66733 70391 79801 \N 44110 40976 31425 44059 66723 33336 39557 40871 155394 31750 44368 44122 7.29493 \N \N \N (788.7246, 662.9533)(789.73395, 331.965)(790.61, 73.328)(810.5871, 1008.3682)(811.5855, 526.3655) C25 H54 N5 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 60660 61362 70765 51605 71129 13713 13843 14565 49049 49840 47585 69425 94634 70817 \N \N 5206 9397 9238 9663 25140 24432 28204 340416 63827 62765 62241 5.18401 \N \N \N (849.8826, 823.36)(850.8868, 515.48)(871.8651, 647.3)(872.8692, 383.43)(425.4457, 4983.145)(426.4473, 1573.6572)(427.44568, 294.98)(447.42554, 1535.0977)(448.42776, 490.81876)(449.42468, 120.17333) Esi+ 5.626997 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 36429 40811 42860 112976 126912 33012 28560 27732 35640 44062 42318 75792 108302 91028 39161 48242 39951 55936 49758 50312 38032 44647 39928 118136 47630 38241 36265 5.62700 \N \N \N (1130.307, 193.44852)(1130.8038, 369.82333)(1131.3114, 181.32666)(1131.804, 88.815)(1147.3268, 1989.196)(1147.826, 1067.0029) Isomigrastatin \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 37225 40983 36195 110923 135495 \N \N \N \N \N \N 58036 56261 51669 \N \N \N \N \N \N \N \N 9813 59839 \N \N 12714 1.25701 \N C15846 \N (490.2784, 5921.1846)(491.28122, 2472.4463)(492.28784, 733.5921) C48 H72 N4 O6 P S \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 72496 72216 \N \N 37578 \N 100835 99302 36685 \N 51400 27697 19613 \N 30352 68645 73933 69272 32390 65462 67709 42224 \N 43074 38318 70627 5.31800 \N \N \N (864.49756, 1331.8496)(865.5033, 722.3281)(866.5207, 353.66684)(881.5132, 593.9675) C19 H23 N11 O14 P4 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 54375 57702 59976 71714 63164 43997 47797 45070 48732 53241 50774 72143 87813 85058 48955 56261 52876 53359 56987 51252 50054 48728 46165 \N 50591 51751 50563 6.16798 \N \N \N (1508.0944, 742.48004)(1524.1029, 1741.6981)(754.045, 822.9384)(755.047, 223.22348) 1,28-Dicaffeoyloctacosanediol \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 63331 62601 64708 34051 32272 51481 52230 48211 57679 57194 54346 \N 70384 86711 55380 60348 60833 \N \N \N 59507 55702 57316 26163 61225 62416 61104 5.35500 HMDB38064 \N \N (1502.0453, 1148.4751)(1502.55, 348.13608)(1503.0474, 1084.7026)(1503.5548, 262.8091)(1504.0543, 748.97614) C56 H76 N3 O4 S \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 55440 58556 31393 90831 132627 57285 53154 56555 58671 67475 61127 70721 82934 70810 46906 47408 48352 51848 48118 21767 44033 29216 50172 76477 48908 48142 39492 6.00899 \N \N \N (887.54834, 480.31558)(888.54944, 277.7313)(889.5362, 164.80772)(909.5442, 1340.8953)(910.5532, 814.0293)(911.5567, 406.47366) C60 H68 Cl N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 60100 56040 56282 56868 34129 46185 63308 59521 61203 95712 38448 57241 56722 64305 38231 79605 61703 45154 49308 54916 55333 62943 58259 51257 72457 83275 41713 5.68600 \N \N \N (838.5106, 1304.7196)(839.51276, 1052.8497)(840.5145, 772.3288)(841.5018, 129.71)(860.5052, 161.58665) C56 H101 Cl N26 O6 P4 S4 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 48471 \N \N 51277 45697 57432 \N \N 100982 \N \N \N \N \N \N \N 49314 \N \N \N 52353 \N 6.25399 \N \N \N (760.8197, 1370.0471)(761.32477, 113.35714)(761.8239, 551.31146)(1521.5992, 582.6372)(1537.6129, 954.4843) C37 H13 N3 O9 P S \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 35217 \N \N \N 175885 4942 \N \N \N 34505 \N \N 125512 98781 \N 27882 \N \N \N \N 27881 \N 8126 139555 40184 26947 16299 5.34599 \N \N \N (707.0178, 9502.311)(708.02545, 4151.546)(709.0347, 1559.81) C12 H13 N O17 P2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 102188 107656 108609 \N \N \N \N \N \N \N \N \N 38585 36245 37367 124713 10638 11111 10922 0.53000 \N \N \N (505.97308, 4787.593)(506.9751, 694.08405)(523.0021, 4580.776)(524.001, 681.55597)(524.9877, 4797.7) > limit Esi+ 6.251976 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 58594 61584 62754 \N \N 48158 49171 48697 58573 55429 52388 88340 80756 80753 52158 56839 57846 58132 59537 56166 52598 51987 59862 \N 60763 56376 53012 6.25198 \N \N \N (1571.1084, 608.96954)(1571.6093, 801.66046)(1572.111, 809.43115)(1572.6133, 527.3492)(1573.0969, 461.4657)(1573.6133, 184.51347)(1574.0839, 440.83737)(1580.0815, 372.2725)(1580.1003, 372.62) Kinetensin 1-3 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 46219 46490 46264 107344 170573 31643 33259 33359 35273 30599 33512 71635 93177 63521 \N \N 35639 58532 55875 57074 31366 30370 37477 217136 53554 52509 42272 1.13601 HMDB12983 \N \N (718.8322, 164.63666)(719.418, 292.57785)(359.2402, 17161.87)(360.23846, 3055.2117)(341.19897, 571.2614)(381.2436, 1134.8229) C28 H41 N3 O S \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 40134 42752 42011 156720 208890 5926 \N \N \N \N 11531 54630 76167 55527 \N \N \N \N \N \N \N \N 10859 83699 \N \N 10394 1.25801 \N \N \N (468.30573, 1775.2524)(469.3051, 695.17)(470.30356, 275.68143)(506.25797, 263.57666)(490.27957, 4649.972)(491.2811, 2532.962)(492.28815, 724.236) C3 H8 Cl N P \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 23368 29514 21838 195394 273773 26532 23173 22548 23046 \N 22042 30619 73468 27958 37531 43750 30482 40221 40415 81247 28140 31621 30422 308122 \N \N 32820 0.39246 \N \N \N (125.0154, 13866.64)(126.014465, 1105.4324)(127.018654, 5633.7783)(128.01645, 753.445) PE(14:1(9Z)/18:2(9Z,12Z)) \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 87386 93667 88418 49643 31868 61505 62816 61664 87372 85730 79514 52365 53732 50783 42063 43826 45023 60286 60755 53318 74192 71742 80981 70753 63852 61500 56324 5.10701 HMDB08862 C00350 \N (689.46954, 535.6756)(708.45496, 5144.8604)(709.4583, 2132.8857)(710.4617, 569.9078) Esi+ 0.53100187 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 113382 120552 117461 \N \N \N \N \N \N \N \N \N 41314 38418 41630 141705 10481 11024 10655 0.53100 \N \N \N (520.64746, 4380.277)(521.64935, 664.7261)(522.6456, 163.94)(537.6774, 4309.58)(538.6781, 680.838)(539.66284, 4621.6304)(540.6519, 626.64)(541.6623, 3228.466) C51 H74 S2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 12022 85307 107619 \N \N \N 47079 15448 36148 92056 \N 76738 10960 198855 56719 67609 56591 \N 59333 75871 71336 50650 102655 \N 56220 42325 40528 5.49600 \N \N \N (1502.053, 903.02234)(1503.0541, 902.6253)(1504.0585, 791.12537)(1505.058, 474.5629)(1519.06, 497.7427)(751.53265, 1711.0361)(752.53296, 865.6857)(753.5175, 368.7435)(768.54706, 2663.6277)(769.5523, 1731.6499)(773.51746, 551.912) C35 H23 N5 O11 P3 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 59086 59862 65544 127815 163106 50289 48612 48724 \N 43809 52393 90158 87725 88325 50820 56033 32695 57410 53691 61392 49140 38479 52017 124047 56099 34526 39573 6.28698 \N \N \N (1565.0919, 87.362175)(1587.1005, 210.47577)(1588.0958, 240.69887)(1589.0975, 191.9909)(783.0681, 1391.4534)(784.0723, 573.4396)(785.07837, 145.1436) C38 H75 N O12 P S2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 56467 88156 51260 96799 124778 53263 46994 63008 51773 75096 44055 93372 107591 95688 38955 67728 38299 62168 39873 44142 33818 59453 18600 107636 43293 95640 72727 7.09394 \N \N \N (417.23523, 900.66595)(833.45337, 2067.7307)(834.45856, 929.1604)(835.4661, 494.93445) C46 H83 S4 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 81306 81461 \N \N 62453 \N \N 50562 62497 \N \N \N \N 85504 \N \N \N 54590 \N \N 47152 67170 \N \N 6.18898 \N \N \N (764.5441, 2712.591)(765.543, 1419.1567)(766.55023, 1080.3933)(786.53894, 2099.0798)(787.53766, 1709.5729)(788.5446, 799.3586) C56 H119 N28 O17 S \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 108049 114013 112047 \N \N \N \N \N \N \N \N \N 43168 37661 41418 176028 9473 9537 10859 0.52200 \N \N \N (744.95825, 2019.1617)(745.4576, 1653.8191)(745.9613, 697.35394)(746.4577, 369.89853)(1488.9072, 236.17499)(1489.9086, 148.5675)(753.47174, 4128.653)(753.9737, 3119.7578)(754.4746, 1453.657)(754.97687, 565.60895)(755.4616, 213.77167)(763.936, 190.935)(764.4373, 116.18667)(764.9333, 117.6325)(755.9499, 2778.5208)(756.4507, 1824.9075)(756.9524, 808.5513)(757.45294, 351.6433)(757.9597, 202.60501) C39 H46 N22 O30 P3 S5 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 44324 48926 113140 68579 73517 72054 88306 74405 91912 37901 92816 78537 70389 73719 20881 52601 95103 64338 49573 51731 92043 57918 57397 71139 58398 45063 51440 5.29200 \N \N \N (778.5355, 3877.6873)(779.03784, 1862.5608)(779.5383, 2011.2861)(780.04254, 471.08002)(1557.0593, 60.65) Bromodichloromethane \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 37564 36869 39122 42595 35567 60175 61351 61505 30169 29337 27558 122190 145846 124943 128964 138637 126686 79887 75239 77812 26401 26367 27380 103302 50512 50222 49056 6.40797 \N C14708 \N (508.58047, 4553.2007)(509.58362, 1789.6237)(510.58463, 328.7115)(511.58963, 41.87167) C37 H49 N23 O27 P4 S5 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 64778 64997 60968 105502 72671 52448 59575 57076 48095 59620 58844 91898 82303 97299 68414 75264 71741 66632 68203 71137 63034 62570 56938 \N 65994 52249 63043 6.21298 \N \N \N (766.5455, 846.9963)(767.0514, 218.27571)(767.53656, 259.80334)(1532.7909, 839.8662)(1533.7944, 692.168)(1534.7931, 364.8227)(1535.6206, 218.92412)(1536.0938, 234.116)(1537.1094, 859.0775)(1554.0938, 541.6358) Esi+ 6.1649847 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 62251 67393 64609 98126 86415 53816 54107 54225 53899 60932 58152 83077 115414 99432 \N 66677 57514 58767 59949 66485 60087 43836 57808 110484 53853 59921 57460 6.16498 \N \N \N (753.5453, 1386.9526)(754.04504, 837.54193)(1506.6306, 594.70575)(1507.6263, 556.8558)(1508.6349, 652.35223)(1509.0952, 439.31424)(1510.0989, 345.92633)(1511.0934, 305.61786) Esi+ 6.207967 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 31153 77519 \N \N \N 68081 72310 71461 73511 77763 36063 \N 38135 \N 66858 75648 75139 75184 77543 71533 66505 \N 79830 \N 75830 74099 77714 6.20797 \N \N \N (1152.8088, 1395.8645)(1153.3138, 1154.4995)(1153.812, 993.7572)(1161.3359, 661.0196)(1161.8341, 893.99054)(1162.3422, 736.608)(1162.8337, 532.4652) Esi+ 6.181978 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 70054 76607 61829 59749 34512 76004 67676 62301 79008 56072 61556 88229 105405 \N 48879 50410 65869 71829 70122 \N 82489 70146 78568 43463 86058 86505 80277 6.18198 \N \N \N (740.3603, 111.22142)(740.8569, 86.02556)(757.3832, 1923.4637)(757.8859, 4614.5186)(758.386, 1156.8356) C51 H84 N18 O4 P2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 107008 109364 107383 \N \N \N \N \N \N \N \N \N 57907 50208 54043 155416 20514 22379 20037 0.47800 \N \N \N (538.3285, 2278.4097)(538.8212, 754.629)(539.3259, 3995.4392)(555.35254, 2448.7053)(555.8556, 1329.01)(557.8313, 2006.1653)(558.33185, 1223.905)(558.83514, 401.57898)(546.84015, 1675.7041)(547.3402, 1100.7533)(547.8429, 214.47833)(549.3162, 288.815)(549.82275, 143.795) C16 H O28 P3 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 69180 63359 73576 \N 233164 \N 56292 55301 42333 \N \N 123139 \N \N 66806 \N 56178 75055 \N 53822 51661 33021 \N \N 27796 \N 61639 5.48813 \N \N \N (1468.6068, 308.00555)(1469.6184, 179.07332)(1490.5486, 362.78125)(734.7916, 4408.8994)(735.7972, 1035.9355)(736.8074, 164.04)(756.7788, 713.83246)(757.7813, 296.32996) C38 H20 N6 O3 P2 S2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 135790 \N \N \N \N \N \N 126423 \N \N 37800 71531 \N \N \N \N 41429 \N 40766 \N \N \N 51231 6.19195 \N \N \N (1507.0842, 592.13574)(735.0587, 4807.521)(736.06726, 2129.864)(737.04675, 1092.4872) C59 H25 N17 O16 P2 S \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 79132 84980 98357 66863 18101 60165 58451 64502 73905 78193 84095 73153 91088 80009 51915 55912 48763 68728 71639 76039 77107 73479 73568 140520 67726 70462 72273 6.33098 \N \N \N (1322.0938, 6651.941)(1323.0968, 5751.1753)(1324.0992, 2571.9895)(1325.0992, 868.86255)(1326.0984, 230.26425) PC(16:0/P-16:0) Esi+ 6.7249646 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 50608 52629 53898 101754 \N 63962 47304 45452 72111 62757 57660 73215 113878 70350 61227 74752 \N 62574 54674 65580 92250 62050 68773 172995 86075 74417 81589 6.72496 HMDB07994 C00157 \N (718.5735, 2180.8843)(719.5735, 1093.2417)(720.56915, 419.86884)(741.5566, 1393.3772)(742.55304, 569.8908) C49 H64 N5 O10 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 80985 73621 83244 142794 \N 69141 69648 65212 65915 69752 63042 119426 \N \N 58030 61518 64200 72004 66153 67646 49023 53002 56910 128070 70460 64595 64609 6.74296 \N \N \N (883.4721, 1903.3291)(884.4781, 996.9033)(885.49457, 438.4865)(900.4851, 191.1918)(901.4723, 275.43903)(902.4515, 85.71167) C60 H23 N21 O14 P4 S2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 63096 \N 120476 123490 52799 \N 47132 \N \N 53214 \N \N \N \N 47244 \N \N \N 62165 \N \N 46289 127988 \N \N \N 5.33500 \N \N \N (725.51355, 1707.99)(726.01404, 1346.1311)(726.5156, 812.0867)(727.01764, 331.24777)(1450.0555, 713.04395)(1451.0471, 655.252)(736.5138, 305.52777)(737.0129, 375.31247) C32 H57 N17 O4 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 52296 90716 196313 \N \N 80491 62962 \N 38677 \N 42724 \N \N \N \N \N \N \N \N 80800 70026 \N \N 64580 33469 80717 5.36202 \N \N \N (372.7463, 1773.32)(373.2468, 746.71643)(373.7493, 181.04001)(744.53894, 2537.0151)(745.53625, 1000.51)(746.5365, 259.77)(766.53644, 3541.5527) C15 H40 N18 P2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 131022 140436 139647 \N \N \N \N \N \N \N \N \N 44409 43975 49408 170802 11705 12546 15198 0.53600 \N \N \N (535.32227, 3723.47)(536.3209, 725.568)(517.3251, 4051.548)(518.32666, 676.54193)(552.3525, 3662.3223)(553.35156, 632.144)(554.3385, 3867.6458)(555.3395, 703.01697)(556.3363, 2019.3662) C42 H93 N26 O25 P4 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 61385 63268 75720 158736 165520 48606 48937 49344 58703 58765 54991 133133 155869 133242 53436 60607 56032 58221 60154 60578 46317 44996 47980 134318 55300 54705 53578 5.49900 \N \N \N (743.8911, 259.8192)(744.2819, 227.42143)(744.78345, 156.8815)(1486.583, 3656.2683)(1487.5862, 2415.8733)(1488.5869, 837.85236)(1489.563, 489.83954) Esi+ 6.161977 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 65422 68760 73577 85541 102651 \N \N \N 58028 \N 65463 \N 137896 97633 56876 70904 \N 62911 69469 73538 65243 61401 57691 128245 58208 \N 61858 6.16198 \N \N \N (753.5455, 1417.278)(754.04504, 856.861)(1506.096, 617.577)(1507.0865, 592.213)(1508.094, 706.3853)(1509.0953, 454.80402)(1510.0997, 358.95868)(1511.0939, 309.65533) C55 H103 N5 O15 P2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 116669 120845 120008 \N \N \N \N \N \N \N \N \N 60663 56023 58329 177632 19731 21490 25338 0.48100 \N \N \N (568.85345, 2184.357)(569.3505, 2314.8179)(569.85754, 487.504)(570.3513, 26.28)(1136.6959, 172.09499)(1137.7024, 94.92)(577.36615, 3296.655)(577.8685, 1890.359)(578.3627, 1086.401)(578.87177, 202.337)(579.84436, 2656.125)(580.34625, 1658.8801)(580.8486, 581.619)(581.3467, 227.0825) Esi+ 5.429994 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 64289 \N 102270 120950 \N \N \N 63014 62401 \N 104030 98562 89823 58545 63477 65500 73120 75421 79278 61886 61972 65772 132368 64686 65432 67855 5.42999 \N \N \N (1480.0625, 858.6168)(1481.064, 839.6909)(1482.0651, 600.98956)(1483.0619, 361.8874)(1502.0471, 1521.2966)(1503.0499, 1500.3915)(1504.0531, 861.61755)(1505.0527, 445.90436) Esi+ 6.2809787 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 80807 82232 77923 86482 81447 70564 73971 73386 83061 78899 69791 100611 82524 88553 71596 76017 78409 80361 79508 72515 74626 72180 83464 61950 85538 78534 74899 6.28098 \N \N \N (1213.8273, 397.00998)(1204.3262, 877.7379)(1204.8269, 1201.2955)(1205.3308, 855.1396)(1205.8298, 557.3389)(1206.3331, 257.98962)(1206.8162, 307.59348) CL(18:1(11Z)/22:5(4Z,7Z,10Z,13Z,16Z)/22:5(7Z,10Z,13Z,16Z,19Z)/18:1(11Z)) \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 81144 82973 86635 53598 78021 72609 73227 70071 81448 84197 72999 113036 109165 123445 46878 65629 75920 75727 86063 45257 75385 84690 77454 92764 72222 82291 79291 5.51500 HMDB58223 \N \N (777.5335, 582.1545)(778.04364, 280.6937)(1554.071, 888.20386)(1555.0741, 882.4112)(1556.0764, 471.71405)(788.5265, 1191.3536)(789.0327, 681.2578) Sphingosine 1-phosphate (d19:1-P) \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 89889 93793 81892 33280 37273 89295 92852 88943 98374 95399 84808 89343 37252 78123 81173 83248 92130 91711 92990 81154 87459 86653 98612 4452 102980 96472 88798 6.14898 HMDB60062 \N \N (1224.8147, 436.10483)(1225.3148, 829.4321)(1225.8174, 1238.5846)(1226.3195, 828.3741)(1226.8253, 810.6903)(1227.3286, 269.82483)(1227.8298, 397.22635) Esi+ 6.1739817 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 81061 87250 90336 86139 75651 66466 67934 64187 73418 75225 68868 118194 122658 116671 74253 80385 79006 87178 87160 82440 76901 70995 81417 65324 81298 79451 74915 6.17398 \N \N \N (763.0372, 658.07495)(763.53845, 339.66376)(1524.1033, 1787.0936)(1525.1064, 2730.0818)(1526.1053, 1071.7163)(1527.0869, 358.7596) Esi+ 7.103943 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 49297 50476 49167 12559 39103 67357 69802 69830 33601 32116 30855 203821 203711 201767 186766 203340 184367 86098 84396 85566 30873 30347 33222 55033 44417 44091 42689 7.10394 \N \N \N (536.61194, 5448.707)(537.61523, 2272.947) Epitestosterone \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 25619 \N \N \N \N \N \N \N \N \N \N 140398 \N \N \N \N \N \N \N \N \N \N \N 1.90500 HMDB00628 \N LMST02020051 (271.20584, 927.28503)(272.20782, 216.25)(306.2958, 2176.885)(311.2377, 65.22) Tylosin \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 87205 88159 82577 70084 66287 80109 79164 83942 100431 92013 79022 106014 76025 86861 82233 84162 91768 96501 96019 81037 85255 86989 104009 52316 105825 93312 83586 5.69000 HMDB34108 C01457 \N (916.5267, 1546.0913)(917.53, 863.2308)(918.5442, 380.29114) C54 H115 N28 O16 S \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 142726 147711 148475 \N \N \N \N \N \N \N \N \N 59249 52592 54901 226569 13787 14452 15186 0.51500 \N \N \N (722.94543, 2943.3247)(723.4461, 2462.0989)(723.94806, 1022.446)(724.4491, 467.19196)(724.9511, 214.6175)(1444.8804, 250.168)(1445.8838, 177.54001)(731.45917, 5463.216)(731.9608, 3934.8)(732.46173, 1843.9199)(732.9616, 707.1623)(733.4484, 294.43332)(741.9227, 300.224)(742.432, 216.6675)(742.9186, 163.4675)(733.93665, 3778.1328)(734.43823, 2578.6802)(734.94025, 1172.4226)(735.43884, 465.71286)(735.9437, 221.05) PE(DiMe(9,3)/DiMe(9,5)) \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 81875 \N 133865 106017 132457 \N 56913 \N 57988 48458 71367 \N 137050 94958 \N 83792 62674 82407 83944 73999 105776 48745 81196 121449 82719 133207 \N 5.64499 HMDB61502 \N \N (398.76172, 1399.9658)(399.26044, 990.0845)(399.7648, 175.02057)(796.5187, 2785.813)(797.5224, 1383.8125)(798.5293, 752.26337) C57 H47 Cl2 N9 O26 P4 S \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 90241 96019 \N \N \N \N \N 82919 83256 81227 \N \N \N 104294 115257 111609 \N \N \N 88050 \N 91336 \N \N \N 89728 6.18996 \N \N \N (750.54126, 2279.8076)(751.0393, 116.28)(751.54047, 772.795)(1503.1173, 2155.3162)(1522.1147, 549.77814)(1523.082, 345.69455) C25 H52 N2 O \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 69802 95416 \N 15037 16350 63455 63813 61822 94702 123965 94316 \N \N \N \N \N \N \N \N 34788 455826 83638 80298 75553 4.48202 \N \N \N (793.8231, 886.53)(794.8272, 519.82)(815.80316, 369.77875)(397.41388, 10405.559)(398.41074, 3973.3733)(399.40802, 955.77997)(419.39508, 2502.4995)(420.3898, 1093.0126)(421.38184, 359.92535) C44 H77 O3 P3 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 33587 29937 \N \N 372876 \N \N 60299 \N \N 43562 \N 181099 \N 94682 105458 85328 33585 43614 80494 42498 32770 \N 271190 \N 53327 70008 7.23292 \N \N \N (747.51306, 1723.534)(748.52264, 791.6918)(749.5238, 208.28943)(785.465, 253.94667)(786.46783, 148.72287)(787.4588, 279.32428)(764.5555, 3904.575) C49 H101 N18 O9 P2 S \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 146013 153204 154938 \N \N \N \N \N \N \N \N \N 75168 69509 68799 226530 25610 24675 28188 0.48700 \N \N \N (590.86676, 3432.1978)(591.3667, 2605.6692)(591.8708, 812.628)(592.37134, 417.00668)(1180.724, 218.52571)(1181.7312, 139.74)(599.38007, 5318.6514)(599.8817, 3171.6792)(600.3808, 1352.9559)(600.8836, 362.02603)(601.8574, 4195.358)(602.359, 2452.476)(602.8609, 974.666)(603.35913, 369.32776) C53 H79 N2 O7 P2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 91809 110929 99140 114100 124642 97303 102546 99399 115167 94741 94934 110588 95826 96506 83491 97061 102467 83628 96031 89740 85501 75931 108920 97000 96854 79678 82347 6.39897 \N \N \N (918.543, 2042.2686)(919.54584, 1113.9287)(920.55963, 474.06332)(935.5413, 347.28226) Esi+ 6.1839814 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 74656 77445 78387 148009 140598 86445 84377 81869 66074 62285 58541 132634 125720 123601 132285 144159 141317 98637 97187 93175 77342 75780 88002 79194 95102 87623 82019 6.18398 \N \N \N (1087.7743, 4874.6475)(1088.2762, 6463.0557)(1088.7771, 4722.528)(1089.2789, 2264.316)(1089.7787, 1016.8734)(1090.283, 337.08032) PE(22:5(4Z,7Z,10Z,13Z,16Z)/P-18:1(9Z)) \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 158023 \N \N 8523 11058 199830 205251 \N 229731 \N \N 27168 18503 33714 34838 27502 179975 \N 177073 39485 \N \N \N \N 193077 \N \N 6.11298 HMDB09645 C00350 \N (814.51056, 2780.5188)(815.5129, 1433.1193)(816.5166, 1434.4178)(817.5121, 866.74)(818.5239, 1241.255)(819.52734, 860.475)(820.52454, 277.81) C48 H91 N29 O21 P3 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 77082 79856 96492 250715 236649 56473 56628 57077 64160 63394 63407 156269 204531 166001 76121 87445 76479 77321 78991 85243 71403 66328 70500 264212 70724 71169 72925 6.23098 \N \N \N (1503.6226, 4665.7065)(1504.625, 2896.6575)(1505.625, 742.6456) C13 H6 O26 P4 S \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 74718 \N \N \N 217955 \N \N 54786 \N \N \N \N \N \N \N \N \N 70810 \N \N \N \N \N \N \N \N \N 5.48901 \N \N \N (1490.5515, 383.76)(734.7895, 5446.6353)(735.798, 1305.7375)(756.77875, 801.0625)(757.7747, 327.16998) C29 H66 N21 O S \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 113144 130076 42062 \N 47337 30515 73419 22277 201489 216483 62120 90553 21079 128497 143259 109203 \N \N \N \N 195043 182069 102804 \N 5.19100 \N \N \N (1514.1042, 3561.9377)(757.5563, 5092.1997)(758.559, 1541.9077)(759.55615, 383.6506)(779.5381, 2542.0325)(780.546, 1231.7654) C53 H117 N21 O20 S \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 172318 178699 180841 \N \N \N \N \N \N \N \N \N 71353 67800 72475 268923 18404 19242 19600 0.51200 \N \N \N (700.93274, 3840.6023)(701.4325, 2883.3352)(701.9358, 1241.219)(702.4326, 448.993)(702.9384, 173.35667)(1400.8551, 308.52997)(1401.859, 201.90399)(709.44574, 6599.591)(709.9479, 4793.4976)(710.4488, 2107.8198)(710.949, 721.641)(711.4356, 295.398)(719.9094, 291.215)(720.41016, 177.33998)(720.9065, 162.98601)(711.92346, 4606.029)(712.4253, 3173.6208)(712.92664, 1434.5809)(713.4303, 482.05795)(713.9261, 201.66333) C60 H26 N21 O12 P3 S3 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 80313 82309 99351 224180 248793 66195 65577 65712 83466 83581 87056 147094 205671 159770 79941 89316 82964 101250 100025 110889 73589 66486 71949 183631 82149 83543 86805 5.36700 \N \N \N (1422.0521, 2532.6326)(1423.0549, 2253.016)(1424.0585, 1295.636)(1425.0568, 555.84076)(1426.0494, 194.24745)(1444.0345, 2240.089)(1445.0374, 1965.2206)(1446.0471, 2588.3342)(1447.0544, 3132.03) Esi+ 6.2839785 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 87176 87948 100338 245938 318610 65844 65864 63253 74549 75650 72303 142661 184496 143362 70606 79339 80557 76305 80999 86371 73190 75125 73607 271542 75817 75342 73757 6.28398 \N \N \N (1149.4208, 1618.0479)(1149.9218, 1797.4822)(1150.4241, 1227.0874)(1150.9169, 706.3167)(1151.347, 275.6839) Esi+ 6.1709747 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 108022 \N 114118 \N \N 94650 104386 103469 114626 115385 105781 130323 \N \N 104815 111987 107962 \N \N \N 108234 103673 118073 \N \N 113792 101010 6.17097 \N \N \N (1153.3137, 1106.3024)(1153.8116, 961.0141)(1154.3167, 669.68463)(1164.7643, 336.04175)(1165.7559, 1010.76587)(1166.2908, 930.4817)(1166.3218, 964.17) PE(20:3(8Z,11Z,14Z)/18:4(6Z,9Z,12Z,15Z)) \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 96076 103001 \N \N \N \N \N 128993 119168 \N \N \N \N 111489 \N \N 106494 104118 \N \N \N \N \N 5.27701 HMDB09360 C00350 \N (762.506, 8626.725)(763.50867, 3998.8887) C22 H3 O23 P4 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 80536 67879 92707 240618 313726 49442 58163 51124 76670 66459 50973 156430 192607 146139 74717 71060 84818 94750 103126 95768 81922 74512 91869 339319 80890 68433 78052 5.64500 \N \N \N (759.8069, 6001.14)(760.8126, 1466.7498)(761.8198, 364.3277)(781.7924, 1726.3)(782.8008, 504.46838)(783.7988, 221.51001) C57 H117 N18 O13 P2 S \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 198433 205611 206268 \N 1666 \N \N \N \N \N \N \N 85161 78455 83145 301767 24305 23262 25775 0.50300 \N \N \N (678.9192, 4201.585)(679.4192, 3162.0225)(679.9222, 1358.749)(680.42175, 603.669)(680.9268, 201.47333)(1356.8248, 271.39285)(1357.8295, 157.80571)(1358.8364, 242.41)(687.43243, 6826.9214)(687.9351, 4695.5884)(688.43604, 2213.8308)(688.936, 748.287)(689.41925, 350.78)(697.8968, 286.23288)(698.40314, 197.42334)(698.89343, 177.73001)(689.9102, 4709.3867)(690.412, 3334.3638)(690.91296, 1583.5333)(691.4138, 517.3744)(691.9153, 237.11665) C53 H107 N8 O23 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 174378 183800 184223 \N \N \N \N \N \N \N \N \N 84612 74422 84178 269974 28036 29431 28778 0.49200 \N \N \N (612.8802, 4309.358)(613.38, 2963.146)(613.88354, 1100.1279)(614.3785, 329.95856)(1224.7505, 289.09)(621.3933, 6695.228)(621.89526, 4194.793)(622.3952, 1732.198)(622.89734, 523.2901)(623.8709, 4961.773)(624.3724, 3087.671)(624.87396, 1237.391)(625.3726, 365.05695)(625.8758, 184.49501) Cellulose, microcrystalline \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 106793 44729 123350 228998 238082 81827 82266 83415 97111 99582 96989 178524 201200 182429 70407 77538 78206 109940 82013 84022 69430 85481 98842 198269 96854 99137 93592 5.60500 HMDB32197 \N \N (1133.4269, 1835.2045)(1133.9285, 1894.2272)(1134.4307, 1369.5575)(1134.9319, 876.1011)(1135.3269, 617.70905) Esi+ 6.2260084 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 169047 165174 \N \N \N \N \N \N 105292 109288 110237 \N \N \N 50365 \N 68666 \N \N \N 159314 \N \N \N 6.22601 \N \N \N (764.5526, 2324.98)(765.0404, 479.93)(1528.2433, 785.71)(1529.2491, 1250.9188)(1530.2482, 897.475)(1531.1107, 427.87143)(1532.0951, 716.6075)(1533.1005, 1017.47)(1534.1045, 758.37256)(1545.146, 1349.6787)(1546.1328, 1004.94995)(1547.1241, 577.6975) C54 H117 N21 O4 P4 S2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 206152 214603 214707 \N 1655 \N \N \N \N \N \N \N 92168 85110 89003 312438 26732 28042 28731 0.50300 \N \N \N (656.9059, 4555.82)(657.40656, 3515.7239)(657.9097, 1422.275)(658.40424, 510.09)(658.9142, 226.03)(1312.8005, 266.21857)(1313.8087, 165.36284)(665.4197, 7066.945)(665.9208, 4768.5605)(666.42285, 2194.67)(666.92395, 713.964)(675.8834, 246.49571)(676.3841, 172.20143)(676.8795, 170.35)(667.8976, 5018.084)(668.3991, 3267.158)(668.90015, 1525.5631)(669.3998, 493.58905)(669.9039, 187.04858) PG(18:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z)) Esi+ 6.444968 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 130376 \N 168721 \N \N 71720 84867 90729 132227 144933 79549 \N \N \N 120118 144152 123967 124350 138393 98876 \N 112771 \N \N \N 161828 123375 6.44497 HMDB10655 \N \N (795.5202, 692.3406)(817.4992, 3409.9517)(818.50684, 1827.5759) Esi+ 5.476001 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 127983 134257 134787 205416 108366 102036 105460 102200 123180 114945 109884 144384 121969 130143 76321 117281 78212 130233 129707 83226 116915 111336 131087 175521 122687 116321 111404 5.47600 \N \N \N (1145.595, 1919.2323)(1146.0974, 2223.8386)(1146.5999, 2205.0063)(1147.1014, 1668.9291)(1147.6005, 971.0655)(1147.8204, 761.2492)(1175.2958, 356.76633)(1175.7954, 492.86996)(1176.2997, 384.8804) C60 H33 N24 O14 P4 S3 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 103540 125462 \N 236064 \N 140845 77895 206496 110372 95899 \N \N 152878 \N 106915 \N 108672 \N 144419 \N 73153 86540 \N 95481 84908 \N 5.61999 \N \N \N (767.5436, 5908.0913)(768.0455, 5262.9316)(768.544, 3449.7627)(769.05, 1213.4784)(1534.0802, 205.81686)(778.5392, 458.29245)(779.5395, 948.36176)(780.04553, 727.05096) C50 H37 N18 O28 S5 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 113856 \N \N \N \N 83863 75931 \N 92652 104848 \N 237922 347803 262486 106969 99091 91866 106871 101611 101781 67764 111240 74108 \N 83534 85244 107138 5.46500 \N \N \N (1497.0569, 336.22296)(1498.0701, 578.9655)(1514.1127, 5681.934)(1519.0664, 424.51642) PS(O-20:0/15:1(9Z)) \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 105174 154690 163938 \N 76492 \N \N \N \N 151168 171587 156292 \N \N 89850 \N 95526 100458 \N 81829 \N 154775 \N \N \N 6.20200 \N \N LMGP03020046 (1524.1045, 1833.9994)(1524.6088, 2693.6199)(1529.121, 997.4375)(1529.6295, 831.8575)(1530.1205, 828.98334)(1530.6299, 409.3158)(1531.1085, 401.4609)(1531.6024, 202.19997)(1532.0961, 632.7328)(1532.5985, 810.5545)(1533.1007, 1003.3592)(1533.6027, 794.50275)(1525.1069, 2806.3936)(1534.1044, 699.96906)(1534.606, 416.7255)(1535.1044, 342.77002)(1535.6027, 140.55727)(1536.0918, 225.0818)(1536.5918, 184.58636)(1525.6108, 1696.4927)(1526.1056, 1121.9176)(1526.6127, 453.53)(1527.0885, 387.55753)(1527.5995, 134.96666)(1528.1127, 559.8934)(1528.6224, 713.66583) C55 H111 N8 O24 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 198969 206576 203590 \N \N \N \N \N \N \N \N \N 94657 84498 90581 303382 30022 28579 31266 0.49600 \N \N \N (634.8931, 4882.348)(635.3937, 3614.0903)(635.8969, 1345.821)(636.39624, 526.7022)(636.8966, 177.668)(1268.7776, 285.46713)(1269.7764, 174.00667)(643.40643, 7686.0)(643.9083, 4944.2334)(644.40955, 2066.313)(644.91125, 650.46497)(653.8707, 279.33142)(654.37616, 140.41428)(654.86664, 191.55666)(645.8838, 5478.9087)(646.3852, 3522.4343)(646.88666, 1428.205)(647.3871, 452.74896) Lauroyl diethanolamide \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 107771 108096 138923 143086 190430 \N \N \N \N \N \N \N \N \N 295352 324956 76137 72635 74385 90640 68569 62706 62011 \N \N \N \N 1.15301 HMDB32358 \N \N (288.25266, 29667.498)(289.25082, 6424.3384)(290.2515, 956.8067)(326.21152, 653.6579)(310.24164, 101.55) (2'E,4'Z,7'Z,8E)-Colnelenic acid Esi+ 1.1520091 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 267974 267058 \N \N \N \N 51301 \N 86119 86762 82475 \N \N 82693 \N \N \N 200079 199026 \N 172217 \N \N \N 44332 \N 51163 1.15201 HMDB30996 C16320 \N (623.3538, 240.77834)(147.10648, 313.919)(293.20782, 26141.22)(294.21133, 4944.736)(295.20862, 557.82)(310.22107, 188.36499)(315.19144, 592.89)(316.19235, 110.40399)(317.1925, 311.78876) Spinacoside C \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 113163 116048 109242 218586 239572 111500 116866 108325 117525 106684 \N 187822 186971 182851 111696 121423 126768 140480 133241 126799 97786 95212 116316 208478 134572 127346 120747 7.24694 HMDB34870 \N \N (927.45764, 2144.478)(928.46185, 1037.4358)(929.48254, 434.24738) Lucyobroside \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 120405 \N \N \N \N \N 165300 \N 106666 \N \N \N \N \N \N \N \N 158379 160910 \N \N \N 137453 \N 148707 \N \N 6.18097 HMDB31983 \N \N (722.523, 24162.344)(723.52057, 19700.746) Kaempferol 3-sulfate-7-alpha-arabinopyranoside \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 81221 80750 110404 423904 499973 63246 58434 62555 61913 67572 73327 166410 288588 198497 76693 91007 78412 77115 77151 94965 77239 70292 70189 698334 65319 71729 76472 6.24098 \N \N LMPK12111975 (1495.1454, 5792.5356)(1496.1461, 2900.1306) Esi+ 5.497002 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 143946 147845 144381 197550 203207 129700 134543 122726 146813 149483 125580 235182 \N 204134 109599 123607 129394 137286 143674 129744 112017 108739 136450 \N 145854 132591 129729 5.49700 \N \N \N (754.7683, 6453.3574)(755.27576, 970.50696)(755.77264, 2965.4404) C53 H42 Cl3 N28 O12 P4 S2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 147919 151409 147747 162800 134919 126840 131987 123352 146975 127482 127520 200336 170714 189374 136137 147390 148519 158399 155780 146108 135832 134535 152557 125231 152877 144568 140081 6.18398 \N \N \N (778.557, 641.87396)(1558.1, 2942.4114)(1559.1038, 3342.2876)(1560.1064, 1538.7333)(1561.1034, 602.3078) > limit Esi+ 6.182983 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 100597 106984 129118 276038 264108 103537 106629 97162 81842 82078 79030 218897 257729 223081 192784 220078 195632 133278 141871 142482 107793 100626 112619 149882 124610 120375 117339 6.18298 \N \N \N (1454.667, 5486.7915)(1455.1682, 7776.929)(1455.6698, 6614.5034)(1456.1711, 4102.02)(1456.6721, 2028.8516)(1457.1702, 923.70557)(1457.5608, 412.4729)(1463.2577, 236.28087)(1463.5437, 134.1257) C35 H35 N13 O2 P3 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 99127 106321 98966 \N 41964 145653 104354 108683 116377 115491 110455 325932 407744 332283 110660 97973 118986 235918 \N 108949 264181 252355 114808 45604 108254 107949 101280 5.22696 \N \N \N (763.23206, 13862.916)(764.23486, 6540.3154)(766.529, 3478.3367)(767.52686, 1070.4286)(784.5055, 208.4) PC(18:1(11Z)/18:2(9Z,12Z)) Esi+ 5.7309957 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 145493 121421 149402 498630 114318 143377 126664 132339 145955 160333 121916 105106 183818 134239 101065 127685 138374 148913 24630 167584 105039 163553 115224 383346 124681 126447 171839 5.73100 HMDB08072 C00157 \N (784.58307, 4767.1963)(785.5866, 2325.3245)(786.58203, 829.14325)(806.56586, 3305.275)(807.56824, 1660.1173)(808.58154, 2220.9753)(809.5847, 1108.4396) PC(16:0/P-16:0) \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 110370 117615 131271 222371 195649 100478 84629 95334 122843 115213 118387 183865 230055 188260 131838 147864 150438 161570 164610 170420 160149 149424 142756 430220 151398 157097 140796 6.71896 HMDB07994 C00157 \N (718.5732, 1875.1719)(719.573, 942.0508)(720.57184, 426.09003)(740.55475, 2486.4746)(741.5561, 1159.1934)(742.55493, 577.2285) PE(18:2(9Z,12Z)/20:2(11Z,14Z)) \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 164027 167320 166246 159074 148876 136012 140283 133519 160737 151253 140256 219627 185384 203328 143822 157795 156000 173197 170338 160297 151553 146751 167449 124314 167572 158400 153857 6.17698 HMDB09099 C00350 \N (1558.1, 2871.3447)(1558.6025, 1565.7678)(1559.1036, 3257.6267)(1559.607, 1077.6703)(1560.1063, 1502.914)(1560.6107, 359.93225)(1561.1033, 590.80817)(1561.5906, 229.29222)(1562.0966, 433.76517) C58 H34 N22 O24 P3 S2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 205823 211715 193689 43184 40867 190102 201103 \N \N 210796 191124 79824 32527 196324 31013 180832 16964 202084 206747 180549 191561 190630 216222 \N 224425 210359 193468 6.15098 \N \N \N (790.54614, 3614.8945)(791.04694, 2993.5017)(791.5445, 1805.5709)(792.05035, 558.6016)(1580.1024, 259.37503)(1597.1, 190.4152) C59 H33 N28 O22 P2 S \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 195911 207784 189585 44498 31505 188915 195004 194801 217242 204767 186628 82650 38617 191870 40015 178140 190221 193373 205008 171626 190706 187442 211946 102474 214639 204542 188613 6.15191 \N \N \N (790.5832, 3413.8599)(791.0839, 2750.8638)(791.5819, 1632.8497)(792.0504, 525.71924)(1580.1024, 257.5174)(1597.1018, 224.92) C48 H32 N23 O27 P4 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 145920 150295 156311 251771 281754 145379 138554 144935 168940 161161 137374 223443 236539 232365 145338 138803 153301 147764 151463 153547 127856 116025 148477 220993 137631 154633 136747 5.49700 \N \N \N (744.0468, 8739.261)(744.54565, 4961.555)(745.0497, 1569.5358) C45 H37 Cl3 N24 O26 P S \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 97360 116121 116470 479110 581863 81518 84840 81848 97768 98006 99175 218942 358021 266896 90588 84483 87126 114485 111949 99838 88182 78951 106948 645265 93349 85210 85238 5.46400 \N \N \N (1498.074, 816.3108)(1499.0803, 1177.4807)(1500.0745, 951.02496)(1515.1173, 9144.777)(1520.0713, 790.487)(1521.0714, 820.48157)(1522.0706, 447.83813) C53 H41 Cl N15 O28 P S3 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 112112 115054 151626 483557 575408 84868 90130 86009 104620 105667 105558 233005 369454 200710 98192 111628 95014 124934 106168 138694 92875 103342 \N 636669 99878 101343 100310 5.46500 \N \N \N (1498.1515, 780.44934)(1499.1573, 1118.669)(1500.1521, 934.43585)(1501.0674, 571.1638)(1515.1172, 8903.995)(1520.0759, 790.7073)(1521.0725, 792.2218) 12-Methyl-13-tridecanolide \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 153677 156903 186881 299977 393382 104130 101275 106016 132129 \N 148377 168045 235874 176265 345516 367850 167618 145101 146835 167294 113816 \N 104725 \N \N \N \N 1.13901 HMDB31073 \N \N (475.3709, 1522.1752)(476.3771, 517.47003)(227.19814, 624.08923)(244.2264, 37554.273) CL(18:0/18:0/18:0/22:5(7Z,10Z,13Z,16Z,19Z)) Esi+ 5.3010044 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 118568 114879 41187 515558 677171 72434 72589 66577 37553 91867 100320 244790 352730 267041 105066 43264 119726 137318 129321 163318 143203 121452 138671 1013810 102523 99749 121171 5.30100 HMDB56967 \N \N (1512.0988, 6695.5596)(1513.102, 6331.512)(1514.1039, 3224.9458)(1515.1014, 1252.6515)(1516.0889, 842.463)(1517.0902, 384.768)(1534.0797, 1841.6171)(1535.0828, 1821.2964)(1536.083, 1023.16003)(1537.0747, 478.05923) C42 H46 N26 O21 P3 S5 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 169136 173454 199285 350408 316938 129169 130520 125517 143288 148153 144145 284928 351495 303260 155468 172831 161386 166579 169652 179128 150101 144514 155835 340296 152575 154568 154060 6.20998 \N \N \N (1502.4764, 986.1477)(1503.1172, 2556.858)(1504.122, 3760.3328)(1524.1033, 1753.3114)(1525.1066, 2664.4111)(1526.1055, 1042.0282) C59 H93 Cl2 N4 O28 P3 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 176893 \N 210904 \N \N \N \N 142466 \N \N 169074 326131 \N \N 166288 \N \N \N \N \N \N \N \N \N \N 173713 186120 6.18399 \N \N \N (734.9029, 7245.4077)(735.38763, 1236.5762)(735.9073, 4587.826)(736.4064, 605.145)(736.902, 1233.965)(1469.4639, 130.59999)(1469.8228, 106.490005) > limit Esi+ 6.176981 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 194846 203894 222450 287636 250270 153213 155733 150639 168469 177931 171600 294459 337028 316417 176005 197805 186289 195091 199112 189450 181446 173325 183322 250149 178573 184940 184219 6.17698 \N \N \N (1506.2037, 570.023)(1506.7056, 195.78409)(1511.0947, 333.99625)(1511.6, 246.4825)(1507.1976, 613.4796)(1507.7053, 455.9985)(1508.2062, 752.7963)(1508.7075, 352.02524)(1509.2081, 503.9541)(1509.7157, 236.29036)(1510.2117, 401.3515)(1510.7131, 253.6989)(1524.1034, 1803.4159)(1524.6083, 2654.5332)(1525.1066, 2754.399)(1525.6107, 1674.0358)(1526.1055, 1079.8685)(1526.6112, 433.5992) C37 H65 N19 O2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 221324 272732 \N \N \N \N \N \N \N 201893 176600 122390 \N \N \N \N \N \N \N \N 353979 94271 \N \N 5.25300 \N \N \N (808.5762, 19490.342)(809.57666, 4193.011)(810.5714, 898.15)(846.52234, 862.3571)(847.51807, 448.77145)(848.52155, 154.18858) C60 H25 N23 O18 P2 S2 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 241257 252854 218567 154979 77435 215514 212193 208087 273247 260188 199772 \N \N \N 197473 165269 228550 229054 234744 206230 213208 182661 253053 158743 276769 246703 210653 5.43900 \N \N \N (741.52826, 5716.7046)(742.0301, 4755.4253)(742.5345, 4108.3257)(743.0334, 859.9195)(1482.0736, 786.0284)(1483.0748, 600.4213)(1484.0751, 396.26)(1504.0612, 861.55835)(1505.0634, 568.7896) C48 H36 N23 O27 P4 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 196038 244294 303003 122630 195514 224958 210763 208454 245643 257783 230129 147264 427357 163284 44944 52336 64189 263349 261449 278661 251742 241239 214478 378797 252399 263269 263741 6.16898 \N \N \N (746.06226, 8744.485)(746.5601, 5123.1655)(747.0649, 1574.5441) > limit Esi+ 5.597018 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 362299 392432 \N \N \N \N 79200 \N 187937 293492 221859 \N \N \N 81529 \N 122935 \N \N \N 425589 \N 61100 \N 5.59702 \N \N \N (1521.3885, 703.75)(1521.8873, 439.27197)(1522.3875, 494.14703)(1522.8865, 232.22502)(1523.0769, 246.72429)(1523.5778, 98.936)(1512.0972, 6100.4146)(1512.5967, 1387.81)(1513.1008, 6125.375)(1513.5988, 904.445)(1514.1061, 3878.98)(1514.5947, 374.9675) N-Acetyl-b-glucosaminylamine Esi+ 0.38300204 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 77494 81270 86161 1318998 1792934 90007 88374 66663 76240 72058 63570 109290 84900 111209 53439 54756 71751 126798 120617 93978 67197 74903 85926 1343012 50114 42699 41782 0.38300 HMDB01104 C01239 \N (221.11026, 55003.477)(222.1129, 8087.9575)(223.1041, 3846.964) C12 H11 Cl O Esi+ 0.37300202 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 118952 108132 126259 285133 251791 126611 117835 115828 113613 121198 105992 188944 194957 187321 138900 139134 169832 298084 322652 297329 147731 146287 169274 2228783 124656 102030 93037 0.37300 \N \N \N (207.05751, 12139.624)(208.06189, 1706.1704)(209.06293, 4638.601)(210.06395, 531.0782)(224.08333, 37027.02)(225.09203, 5469.724)(226.08122, 11945.015)(227.08566, 1937.1437) PC(16:0/20:2(11Z,14Z)) Esi+ 6.517969 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 202394 187189 225117 492226 627514 154103 156185 158444 260073 267711 257356 334359 402043 318209 149968 173569 170388 209169 223409 230018 128348 139319 139053 576645 179823 175475 172051 6.51797 HMDB07979 C00157 \N (808.5804, 6956.5083)(809.5832, 3482.9783) (R)-2-Hydroxysterculic acid \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 128772 125115 \N \N \N \N 505220 539651 \N 112938 \N 112206 \N \N \N \N \N \N \N 1.89601 HMDB31060 \N \N (311.2548, 10824.991)(312.25568, 2179.5198)(313.2605, 215.33833)(293.2396, 89.2525)(333.23242, 120.336) C51 H68 N5 O \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 223035 270167 234414 382891 438088 244228 242871 217796 256466 234978 236666 325190 284709 345091 293324 303226 275056 255058 258287 245515 247957 224238 238548 267702 260849 260379 227869 6.19398 \N \N \N (1551.091, 691.0081)(767.7196, 382.53363)(768.5469, 845.9524)(749.53827, 3513.9233)(750.5414, 2103.3003)(751.5417, 701.3814)(789.5296, 170.41925) C59 H34 N23 O19 P3 S \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 161623 161053 204661 780060 908259 121208 119458 119077 126713 134766 143513 315562 540051 377375 150833 177732 156589 154060 154408 184860 153537 138694 138064 1253396 132026 144226 150584 6.23398 \N \N \N (1494.1407, 6720.4463)(1495.145, 5583.051)(1496.1447, 2754.4565)(1497.1443, 2531.0457)(1498.1377, 1467.4233)(1532.0946, 562.1238) C57 H70 O P \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 287340 304288 237490 287737 338080 246575 251585 236584 271669 263085 236211 328580 347317 291569 224455 243933 251040 264640 293125 250976 283030 289878 305826 267145 266074 242561 239082 5.44900 \N \N \N (401.76678, 1323.8186)(402.2676, 974.1288)(402.7686, 330.3781)(804.5512, 13772.252) > limit \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 210460 210016 247780 657707 728394 157841 157524 159181 174109 174016 174416 367535 475074 398755 187818 215257 201024 200568 199962 221292 187868 182010 189495 730764 169459 185364 189736 6.25598 \N \N \N (1516.1287, 10332.297)(1516.6295, 2973.147)(1517.1324, 10923.575)(1517.6318, 1999.4957)(1518.1345, 4929.844)(1518.6248, 652.81287)(1519.1279, 1961.4987)(1520.5961, 1168.25)(1521.1222, 1334.7034)(1538.1139, 1174.1282)(1538.6162, 765.00305)(1539.1116, 487.74258)(1539.6133, 233.01483) C48 H32 N29 O25 P4 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 242104 242370 274513 416912 429217 221420 216271 219789 235784 230604 227478 367553 408206 380097 228096 239850 252837 232911 232866 234228 234216 217053 254008 413953 243449 243511 241966 6.27398 \N \N \N (770.06104, 4255.839)(770.56274, 3120.7793)(771.06433, 769.1422)(771.5486, 2392.915)(1541.1029, 150.17119)(1561.103, 276.87332)(1562.0967, 212.04446) Ketamine Esi+ 0.37000206 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 184821 \N 505637 438916 218035 \N 206303 223527 \N 195757 273907 314919 267610 190271 167005 196782 347349 397403 366677 \N \N \N \N \N \N \N 0.37000 HMDB15352 C07525 \N (238.09883, 64109.973)(239.10286, 9550.742)(240.091, 30356.756)(241.09598, 4674.2656)(242.07817, 4687.8115)(243.08656, 805.73145)(244.08685, 569.1617)(260.08194, 1166.4557) Galactinol dihydrate \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 307974 312135 309121 240551 194577 269767 276032 265530 295895 297860 272900 365574 327703 335599 276905 298368 301934 308926 316280 296432 288888 281954 309582 172547 316152 312388 297134 6.16898 HMDB11739 \N \N (1157.4181, 5243.852)(1157.9199, 6552.582)(1158.4209, 4523.838)(1158.9209, 2453.3298)(1159.4213, 1001.7059)(1159.8939, 538.88074)(1160.3204, 224.93135) C47 H90 N29 O21 P3 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 242716 247155 295945 582021 432142 174287 174575 173561 197381 200550 203221 504311 651462 536885 239631 275695 245599 258614 259503 286541 225517 207918 221552 572045 222264 229798 233249 6.18098 \N \N \N (1490.6149, 15009.267)(1491.6179, 9490.3)(1492.6183, 2606.7456)(1493.5962, 938.9924) C48 O4 P2 S \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 278233 286760 316433 542098 444708 236431 231671 224719 257818 263139 251343 474212 561991 470282 249305 276547 273669 282332 291128 291387 263898 249897 262591 638897 266830 268962 270848 6.18098 \N \N \N (734.9034, 7837.342)(735.9081, 4928.288)(736.9094, 1395.4165)(756.88434, 5320.5503) C40 H76 N6 O11 P \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 323309 332705 326547 332910 334788 298014 300884 295142 325792 330890 311008 369403 362602 365561 321819 335929 351271 353618 363752 330084 335756 331784 356914 278760 346504 343069 329032 5.66900 \N \N \N (848.53864, 8955.309)(849.54144, 4347.6113)(850.54425, 1300.7429)(851.53906, 378.71292) C39 H82 N9 O3 P3 S \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 343327 352068 343679 461575 552517 329069 336212 320724 340114 343328 312465 388683 277567 379969 311960 319698 341463 318788 330122 297388 317547 314278 339324 254729 339634 337967 313514 6.30298 \N \N \N (850.55414, 7244.932)(851.5572, 3539.2847)(852.5595, 1119.3792)(853.5537, 382.00668)(872.53674, 241.33075) PG(16:1(9Z)/18:3(9Z,12Z,15Z)) \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 282528 306795 322176 739184 869158 302477 297178 270932 248364 247102 255018 515135 623588 519693 206369 250476 225713 234034 236764 237845 199741 179744 191585 727250 270608 265528 262882 7.08294 HMDB10592 \N \N (743.4838, 5671.0835)(744.487, 2445.6233)(745.47864, 888.9753)(746.47754, 217.6581)(781.43835, 212.42845)(765.4683, 4923.7725)(766.4718, 2229.0513)(767.4703, 822.80475) Esi+ 6.249979 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 314544 322944 355287 615479 586014 253941 254555 249122 285912 281922 270236 484532 558059 493757 290630 323638 306179 308467 308988 315815 277909 280373 303414 607143 302845 290558 288465 6.24998 \N \N \N (1136.8228, 7981.038)(1137.3245, 5778.049)(1137.8252, 3032.0042)(1138.3284, 1347.8726)(1138.8142, 702.37036)(1139.3295, 281.62595)(1139.6737, 96.956665)(1155.3198, 330.69666) Esi+ 5.5010004 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 326215 337984 356461 600497 548588 276984 283555 273018 326570 308887 301059 576944 590793 555819 265043 304116 299368 316434 322114 312527 254461 246534 274145 479436 313755 301705 280905 5.50100 \N \N \N (1109.4305, 2268.63)(1109.9332, 2306.6492)(1110.4327, 1552.9255)(1110.9313, 814.4815)(1111.3164, 378.33902)(1111.8063, 257.01602)(1120.8108, 9231.555)(1121.3126, 6626.7856)(1121.8138, 3431.4817)(1122.3169, 1560.7242)(1122.8079, 843.9389)(1123.3121, 410.44925) C40 H76 N3 O12 P \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 402661 407293 373441 263463 77785 428862 430246 422169 409467 434696 386807 406641 338705 380535 362881 384940 406755 375494 386993 351595 373287 371326 352949 38291 415162 416600 384676 5.53300 \N \N \N (822.5234, 7749.437)(823.5263, 3605.4224)(824.52954, 1084.7062)(825.5274, 296.3363) C31 H69 N23 O3 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 365020 390871 354904 506736 616915 367220 354364 336662 360509 364748 308751 433424 461380 430075 327752 352395 358576 360565 357894 339400 342738 336430 339684 351361 367752 349707 331829 6.29598 \N \N \N (812.59845, 464.64792)(813.6051, 98.29)(794.56805, 570.6723)(850.5542, 6752.0137)(851.5572, 3304.3176)(834.5864, 648.0107)(835.57715, 241.05887) Esi+ 5.468993 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 242322 275547 281399 \N 1253491 \N \N \N \N 206160 201477 \N 740590 463926 210597 182569 196461 \N 267050 235622 237029 208428 203369 1301245 \N 194859 \N 5.46899 \N \N \N (757.05145, 2382.135)(757.5476, 4364.3413)(758.056, 542.18445)(1514.1135, 9263.361)(1515.1173, 8072.683) PC(16:0/20:2(11Z,14Z)) \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 280845 294790 362306 891040 1135315 253927 252082 271931 370803 404511 424127 469953 652953 532552 285137 293979 287726 358366 345077 358455 232261 243258 214668 1018491 279291 284478 294482 6.52297 HMDB07979 C00157 \N (786.5996, 5192.2197)(787.60236, 2586.258)(788.6, 672.7069)(808.5805, 7236.83)(809.5835, 3619.3567)(810.5898, 1444.5164)(811.58875, 439.1192) PG(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 344038 476596 406331 890130 966199 291718 302717 409379 304912 302698 292624 535704 889267 581059 258094 291714 286311 298166 296142 313390 252861 217388 235868 1072371 282040 305925 323744 6.74196 HMDB10599 \N \N (793.49805, 7070.696)(794.5019, 3247.7324)(795.5023, 1142.8524)(831.4672, 318.90036)(815.48267, 6070.86)(816.4878, 2999.5823)(817.4919, 1329.5947) C60 H34 N27 O10 P3 S4 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 188692 287299 346671 1116752 1360017 222795 284121 247773 243231 249469 270786 643294 848373 673930 255408 240253 233588 299170 294451 280304 275628 260094 259822 1486276 254692 227198 260329 5.46500 \N \N \N (757.5458, 4868.3896)(1514.1149, 11617.302)(1515.1178, 10867.599)(1516.1174, 5574.717)(1517.1147, 2181.224)(1518.0968, 1241.8566)(1519.1064, 966.99)(1553.995, 1264.5607)(1553.0565, 192.67)(1554.0688, 1213.68)(1536.0962, 3219.2844)(1537.0994, 3170.9985)(1538.1033, 1948.4552)(1539.1053, 966.7863)(1540.1157, 808.03) N-Acetyl-b-glucosaminylamine \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 323633 328621 363249 1320867 1792934 274586 278815 293530 211784 233929 238209 471031 707311 484694 253798 274984 255540 409228 419709 477138 245648 230016 230402 1343012 147136 153890 155244 0.47200 HMDB01104 C01239 \N (221.11038, 87381.57)(222.1129, 12652.741)(223.10468, 6457.596) C12 H11 Cl O Esi+ 0.44700223 :0 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 284421 290699 327730 1483524 1960882 253501 249709 274567 219300 231475 250135 515544 744056 532605 407641 443069 420700 736253 799991 846777 329556 320957 331304 2276055 255851 262239 259418 0.44700 \N \N \N (207.05722, 23812.875)(208.06187, 3422.0818)(209.05965, 7771.942)(210.06271, 1057.8583)(224.08337, 85240.4)(225.0929, 12771.995)(226.08131, 27458.973)(227.08641, 4081.4724) C12 H11 Cl O \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 276779 289811 324611 1533394 2020663 245764 243117 260421 211679 222569 244572 506201 720396 531194 392888 441363 423283 755561 771809 840751 324925 313264 321320 2320604 253795 258184 259529 0.44700 \N \N \N (207.05719, 24530.352)(208.06183, 3521.5027)(209.05954, 8009.516)(210.06252, 1070.2804)(224.08333, 87891.664)(225.09279, 13120.489)(226.08127, 28313.037)(227.08641, 4216.0767) C12 H11 Cl O Esi+ 0.44700223 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 280564 297105 317830 1540070 2024093 253297 247435 269953 214855 229891 246857 506201 731329 531197 392788 444907 427896 758896 776242 841829 327213 313307 324868 2326306 252423 261230 262768 0.44700 \N \N \N (207.05719, 24227.705)(208.06184, 3485.0505)(209.05954, 7924.4)(210.06255, 1053.8807)(224.08333, 86858.4)(225.09277, 12975.586)(226.08127, 27975.697)(227.08641, 4173.9214) C18 H32 N O25 P2 S \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 726618 734254 714307 358129 302079 626677 656991 620762 733879 712497 640444 928136 849998 863978 628720 662601 683458 732009 734060 683656 663498 658630 753602 622215 781435 719074 672359 6.15598 \N \N \N (1513.1012, 186.43584)(1514.1027, 253.47418)(757.0531, 26504.416)(758.05554, 6266.6787)(759.0664, 3229.2578)(760.0653, 762.88837) Ketamine \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 410235 429265 460256 1928893 2743157 394392 402924 409631 429348 458360 474418 378208 564423 402577 387959 407815 383238 563559 600524 660796 556202 545570 552756 3118346 325175 329030 340586 0.44800 HMDB15352 C07525 \N (238.09892, 128241.88)(239.10242, 18802.361)(240.0957, 43130.105)(241.10008, 7051.2856)(242.08868, 1223.7289)(243.08865, 336.285)(244.0846, 327.05)(260.0818, 556.6632) C59 H27 N23 O14 P4 S \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 562611 574996 718503 1976784 2389731 422136 423184 435456 454191 470342 491392 1052778 1585976 1149290 426322 498523 434226 466379 467991 544276 417869 388886 402227 2399821 439226 468011 493279 5.44000 \N \N \N (1438.0852, 23196.748)(1439.0883, 20307.248)(1440.0906, 9250.177)(1441.092, 3072.7673)(1442.0901, 905.25183)(1443.0763, 377.14716)(1460.0663, 6972.9478)(1461.0695, 6466.35)(1462.072, 3065.4019)(1463.0728, 1192.5065) C40 H78 N3 O12 P Esi+ 6.1359835 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 467290 430170 351043 76005 195311 373550 448045 1923151 2001722 2001716 1846681 458848 253063 329446 327560 350022 352609 462384 426634 386774 403787 396506 2026654 58886 2076133 2018826 400497 6.13598 \N \N \N (824.5391, 40738.105)(825.5425, 18259.102)(826.545, 4897.504)(827.547, 1160.23) \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 1068722 1087678 1168946 1481964 1130497 845382 867442 844144 991288 965619 938695 1706625 1786882 1673617 945855 1043116 1007372 1102683 1109879 1107791 990205 934130 1046497 1372282 1064971 1024415 1019026 6.16998 \N \N \N (1112.3599, 1982.4012)(1112.8591, 2643.1184)(1113.3628, 1821.3741)(1113.8573, 1000.9907)(1114.3445, 410.21042)(1114.8253, 39.286667)(1131.4266, 451.39374)(1131.9244, 540.8751)(1132.4286, 417.98404)(1132.9337, 352.446)(1133.3926, 254.73184)(1133.8151, 269.34158)(1123.3511, 20855.479)(1123.853, 27948.508)(1124.3547, 19537.441)(1124.8552, 9775.393)(1125.3584, 4325.722)(1125.8396, 2212.9314) PC(18:0/16:0) \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3484527 3546036 3889206 1444002 766843 1467314 1455971 1552929 3256512 3259419 3379317 1429275 1846639 1522512 850220 946300 901561 1546500 1495199 1714423 2775869 2656903 2738541 2322488 1557369 1569246 1536083 7.31293 HMDB08034 C00157 \N (762.6004, 12783.441)(763.60345, 5959.094)(764.5901, 2117.0894)(765.59296, 158.42444)(766.595, 36.53)(800.54956, 358.36)(801.5453, 126.57889)(802.54034, 68.699234)(803.5386, 23.235)(784.5823, 19889.28)(785.5855, 9183.757)(786.5882, 2502.9504)(787.5875, 515.3848) PC(14:0/18:0) \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 2.48E+07 2.51E+07 2.69E+07 3.86E+07 3.36E+07 2.22E+07 2.24E+07 2.20E+07 2.36E+07 2.39E+07 2.35E+07 3.52E+07 4.09E+07 3.56E+07 2.38E+07 2.59E+07 2.52E+07 2.52E+07 2.50E+07 2.62E+07 2.41E+07 2.30E+07 2.42E+07 4.51E+07 2.42E+07 2.46E+07 2.45E+07 6.18098 HMDB07871 C00157 \N (1468.1318, 21021.135)(1469.1353, 18908.178)(1470.1382, 8671.729)(1471.1399, 2868.295)(1472.1401, 832.14624)(1473.131, 244.4211)(1490.1147, 21371.51)(1491.1185, 23092.229)(1492.1208, 9633.403)(1493.1216, 2985.005)(734.5714, 367899.56)(735.57434, 165402.38)(736.57587, 40611.816)(737.5771, 7760.2383)(738.56824, 1654.2579)(772.52655, 4823.156)(773.5294, 2391.615)(774.5337, 1408.2534)(756.5534, 305722.6)(757.5562, 133925.78)(758.55896, 33612.19)(759.5624, 7155.15)