Metabolite_name RefMet_name S00014835 S00014845 S00014839 S00014849 S00014831 S00014825 S00014827 S00014837 S00014847 S00014821 S00014823 S00014819 S00014829 S00014843 S00014853 S00014833 S00014841 S00014851 S00014855 S00014856 S00014857 S00014836 S00014846 S00014840 S00014850 S00014832 S00014826 S00014828 S00014838 S00014848 S00014822 S00014824 S00014820 S00014830 S00014844 S00014854 S00014834 S00014842 S00014852 Factors - Fraction:Cells | Growth media:NOS with TPP | Growth phase:Early log phase | Sample type:Cells, Cultured | species:denticola Fraction:Cells | Growth media:NOS with TPP | Growth phase:Early log phase | Sample type:Cells, Cultured | species:denticola Fraction:Cells | Growth media:NOS with TPP | Growth phase:Late log phase | Sample type:Cells, Cultured | species:denticola Fraction:Cells | Growth media:NOS with TPP | Growth phase:Late log phase | Sample type:Cells, Cultured | species:denticola Fraction:Cells | Growth media:NOS with TPP | Growth phase:Late log phase | Sample type:Cells, Cultured | species:medium Fraction:Cells | Growth media:NOS with TPP | Growth phase:Late log phase | Sample type:Cells, Cultured | species:phagedenis Fraction:Cells | Growth media:NOS with TPP | Growth phase:Late log phase | Sample type:Cells, Cultured | species:vincentii Fraction:Cells | Growth media:NOS with TPP | Growth phase:Mid log phase | Sample type:Cells, Cultured | species:denticola Fraction:Cells | Growth media:NOS with TPP | Growth phase:Mid log phase | Sample type:Cells, Cultured | species:denticola Fraction:Cells | Growth media:OMIZ | Growth phase:Late log phase | Sample type:Cells, Cultured | species:maltophilum Fraction:Cells | Growth media:OMIZ | Growth phase:Late log phase | Sample type:Cells, Cultured | species:parvum Fraction:Cells | Growth media:OMIZ | Growth phase:Late log phase | Sample type:Cells, Cultured | species:pectinovorum Fraction:Cells | Growth media:OMIZ | Growth phase:Late log phase | Sample type:Cells, Cultured | species:vincentii Fraction:Cells | Growth media:OMIZ with TPP | Growth phase:Late log phase | Sample type:Cells, Cultured | species:denticola Fraction:Cells | Growth media:OMIZ with TPP | Growth phase:Late log phase | Sample type:Cells, Cultured | species:denticola Fraction:Cells | Growth media:OMIZ with TPP | Growth phase:Late log phase | Sample type:Cells, Cultured | species:medium Fraction:Cells | Growth media:OMIZ with TPP | Growth phase:Mid log phase | Sample type:Cells, Cultured | species:denticola Fraction:Cells | Growth media:OMIZ with TPP | Growth phase:Mid log phase | Sample type:Cells, Cultured | species:denticola Fraction:Control media | Growth media:NOS + TPP | Growth phase:control media | Sample type:Culture | species:none Fraction:Control media | Growth media:OMIZ | Growth phase:control media | Sample type:Culture | species:none Fraction:Control media | Growth media:OMIZ + TPP | Growth phase:control media | Sample type:Culture | species:none Fraction:Supernatant | Growth media:NOS with TPP | Growth phase:Early log phase | Sample type:Culture Media | species:denticola Fraction:Supernatant | Growth media:NOS with TPP | Growth phase:Early log phase | Sample type:Culture Media | species:denticola Fraction:Supernatant | Growth media:NOS with TPP | Growth phase:Late log phase | Sample type:Culture Media | species:denticola Fraction:Supernatant | Growth media:NOS with TPP | Growth phase:Late log phase | Sample type:Culture Media | species:denticola Fraction:Supernatant | Growth media:NOS with TPP | Growth phase:Late log phase | Sample type:Culture Media | species:medium Fraction:Supernatant | Growth media:NOS with TPP | Growth phase:Late log phase | Sample type:Culture Media | species:phagedenis Fraction:Supernatant | Growth media:NOS with TPP | Growth phase:Late log phase | Sample type:Culture Media | species:vincentii Fraction:Supernatant | Growth media:NOS with TPP | Growth phase:Mid log phase | Sample type:Culture Media | species:denticola Fraction:Supernatant | Growth media:NOS with TPP | Growth phase:Mid log phase | Sample type:Culture Media | species:denticola Fraction:Supernatant | Growth media:OMIZ | Growth phase:Late log phase | Sample type:Culture Media | species:maltophilum Fraction:Supernatant | Growth media:OMIZ | Growth phase:Late log phase | Sample type:Culture Media | species:parvum Fraction:Supernatant | Growth media:OMIZ | Growth phase:Late log phase | Sample type:Culture Media | species:pectinovorum Fraction:Supernatant | Growth media:OMIZ | Growth phase:Late log phase | Sample type:Culture Media | species:vincentii Fraction:Supernatant | Growth media:OMIZ with TPP | Growth phase:Late log phase | Sample type:Culture Media | species:denticola Fraction:Supernatant | Growth media:OMIZ with TPP | Growth phase:Late log phase | Sample type:Culture Media | species:denticola Fraction:Supernatant | Growth media:OMIZ with TPP | Growth phase:Late log phase | Sample type:Culture Media | species:medium Fraction:Supernatant | Growth media:OMIZ with TPP | Growth phase:Mid log phase | Sample type:Culture Media | species:denticola Fraction:Supernatant | Growth media:OMIZ with TPP | Growth phase:Mid log phase | Sample type:Culture Media | species:denticola 10-HYDROXYDECANOATE (CAS# 1679-53-4); (M-H)- 10-Hydroxydecanoic acid 5208 3462 4522 2257 3723 5870 2152 2015 1329 2831 2620 9428 3868 9626 2346 3505 3271 2719 1040 2804 2894 11-DEOXYCORTISOL (CAS# 152-58-9); (M+HCOO)- 11-Deoxycortisol 5458 16:0-18:0 PC (CAS# 59403-51-9); (M+CL)- PC 16:0_18:0 17863 15847 16:0-18:0 PC (CAS# 59403-51-9); (M+HCOO)- PC 16:0_18:0 260907 565786 46266 6707 158847 682582 656011 82363 223581 5251 37688 69259 355702 8010 268799 17623 14440 12429 15816 16:0 LYSO PC (CAS# 17364-16-8); (M+CL)- LPC 16:0 27817 52576 8962 28786 3712 53859 27849 3623 1042 21668 35273 53635 14061 26222 22230 2588 13338 2428 2759 16:0 LYSO PC (CAS# 17364-16-8); (M+HCOO)- LPC 16:0 2915653 742936 1167292 48300 3600815 432942 4240500 3478958 303944 27518 85705 2337119 2238067 2972312 1775663 2584320 2195958 53995 252552 89519 57751 32707 39571 46911 38255 85717 12411 64477 72062 94468 13300 29465 21691 65995 42974 13407 43737 55080 18:0 LYSO-PE (CAS# 69747-55-3); (M-H)- LPE 18:0 11222 32255 5446 6563 15973 12485 11152 20751 7867 6702 16409 6731 2410 2003 2835 2834 1264 1-AMINOCYCLOPROPANE-1-CARBOXYLATE (CAS# 22059-21-8); (M-H)- 1-Aminocyclopropanecarboxylic acid 4628 1-METHYLADENOSINE (CAS# 15763-06-1); (M+CL)- 1-Methyladenosine 5234 1-METHYLADENOSINE (CAS# 15763-06-1); (M+HCOO)- 1-Methyladenosine 2023 1-METHYLURIC ACID (CAS# 708-79-2); (M-H)- 1-Methyluric acid 61762 1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+HCOO)- MG 18:1 13776 3514 6478 23029 6564 2426 1695 1676 20:0 LYSO PC (CAS# 108341-80-6); (M+CL)- LPC 20:0 13516 10183 20:0 LYSO PC (CAS# 108341-80-6); (M+HCOO)- LPC 20:0 10438 3044 4614 1493 4879 2047 4691 24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+HCOO)- SM 18:1;O2/24:0 18341 33197 19770 11192 1493 13612 24096 14424 5906 1707 56095 86533 26802 26294 1091 1105 (2-AMINOETHYL)PHOSPHONATE (CAS# 2041-14-7); (M-H)- Ciliatine 27055 2^-DEOXYCYTIDINE 5^-MONOPHOSPHATE (CAS# 1032-65-1); (2M-H)- dCMP 1525 6343 2^-DEOXYCYTIDINE 5^-MONOPHOSPHATE (CAS# 1032-65-1); (M-H)- dCMP 3144 2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+CL)- 2-Deoxy-glucose 357050 2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+HCOO)- 2-Deoxy-glucose 44347 24741 5233 19907 22004 2^-DEOXYGUANOSINE (CAS# 961-07-9); (M+CL)- Deoxyguanosine 158176 70115 121614 59713 37471 141937 227283 2^-DEOXYINOSINE (CAS# 890-38-0); (M-H)- Deoxyinosine 20283 59542 30644 2760 71268 10620 46446 10933 2-HYDROXY-3-METHYLBUTYRIC ACID (CAS# 4026-18-0); (M-H)- 2-Hydroxy-3-methylbutyric acid 178495 258378 258851 164658 88061 285419 199431 443118 1202569 343750 219929 339793 181107 183392 189762 262726 185237 185051 359781 237727 225659 722575 1206157 515017 524409 521946 2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (CAS# 583-91-5); (M-H)- 2-Hydroxy-4-(methylthio)butanoic acid 17243 17447 30398 10646 6255 32723 17593 20965 79070 151175 129483 14683 2456 17315 233628 2-HYDROXYBUTYRATE (CAS# ); (M-H)- 2-Hydroxybutyric acid 49820 99618 122164 107666 45587 117153 15692 3323 31061 24265 18196 132808 95424 65469 55893 2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M-H)- 2-Methylglutaric acid 10775 2-METHYLMALEATE (CAS# 498-23-7); (M-H)- Citraconic acid 5543 227454 19152 301966 3451 443023 448218 279369 322882 69889 290379 296936 2-OXOADIPATE (CAS# 3184-35-8); (M-H)- Oxoadipic acid 124370 104831 34714 102443 67737 23241 20370 126150 136157 145012 113900 3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (2M-H)- Hydroxyphenyllactic acid 1971 3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M-H)- Hydroxyphenyllactic acid 21473 22565 50440 38251 14580 7223 42827 19893 28222 70388 184086 61877 12557 13820 36220 25181 22707 3-AMINO-4-HYDROXYBENZOIC ACID (CAS# 1571-72-8); (M-H)- 3-Amino-4-hydroxybenzoic acid 5667 7741 3BETA-HYDROXY-5ALPHA-PREGNAN-20-ONE (CAS# 516-55-2); (M+CL)-[-H2O] 3beta-Hydroxy-5alpha-pregnan-20-one 3646 3BETA-HYDROXYANDROST-5-EN-17-ONE 3-SULFATE (CAS# ); (M-H)- Dehydroepiandrosterone sulfate 24072 58753 18864 14582 3^-CMP (CAS# 63-37-6); (M-H)- 3'-CMP 192116 3-DEHYDROSHIKIMATE (CAS# 2922-42-1); (M-H)- 3-Dehydroshikimate 1319 5035 8841 3302 3197 4489 3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M-H)- 3-Hydroxymethylglutaric acid 401412 417378 130712 308679 236066 527075 379929 129420 285206 331715 309174 47588 428289 336206 28585 378478 321440 418196 297976 318464 179049 260544 334510 387048 223646 206982 333601 268915 268762 142062 414194 3-HYDROXYBENZOATE (CAS# 99-06-9); (M-H)- 3-Hydroxybenzoic acid 8298 3-HYDROXYPHENYLACETATE (CAS# 621-37-4); (M-H)- 3-Hydroxyphenylacetic acid 1252 1510 1378 3-HYDROXYPYRUVIC ACID (CAS# 1113-60-6); (M-H)- Hydroxypyruvic acid 2831 42864 71657 56397 27340 94687 199874 265412 132259 261841 167240 96404 57842 651349 58030 70090 3-HYDROXYPYRUVIC ACID (CAS# 1113-60-6); (M+HCOO)- Hydroxypyruvic acid 55484 3-METHOXYTYROSINE (CAS# 4214-13-5); (M-H)- 3-Methoxytyrosine 3870 2204 2839 4724 9303 7249 3-METHYLADIPIC ACID (CAS# 3058-01-3); (M-H)- 3-Methyladipic acid 7814 5825 7527 6319 5761 2343 7235 4767 6666 5864 8947 7931 7243 6916 5950 7843 5763 8345 3711 5281 4525 5770 10396 2464 8136 4274 3381 3768 6184 6783 9450 3914 5598 9133 5463 7667 4844 3-NITRO-L-TYROSINE (CAS# 621-44-3); (M-H)- Nitrotyrosine 15922 27998 10536 12902 3-OXALOMALATE (CAS# 89304-26-7); (M-H)-[-H2O] 3-Oxalomalic acid 1838 3-PHOSPHOGLYCERATE (CAS# ); (M-H)- 3-Phosphoglyceric acid 509678 601884 685818 287896 521730 103382 491784 178101 1016984 279073 605384 114154 27377 602190 315286 36791 3-UREIDOPROPIONIC ACID (CAS# 462-88-4); (M-H)- Ureidopropionic acid 141308 115408 124877 244659 4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M-H)- 4-Acetamidobutanoic acid 17748 163221 187160 197468 63623 225195 4-ACETAMINOPHEN SULFATE (CAS# 32113-41-0); (M-H)- Paracetamol sulfate 1070969 703906 1029230 570591 4-COUMARATE (CAS# 501-98-4); (M-H)- cis-p-Coumaric acid 12828 2872 1154802 6426 823354 6256 8516 1023438 805599 10945 4-HYDROXY-2-QUINOLINECARBOXYLIC ACID-KRYNURENIC ACID (CAS# 492-27-3); (M-H)- Kynurenic acid 16484 21194 1559 4353 1979 5083 27522 11468 9386 18229 4-HYDROXYBENZOATE (CAS# 99-96-7); (M-H)- 4-Hydroxybenzoic acid 31344 39075 46395 41378 23492 16288 31146 30637 44324 12959 15139 22048 25080 50831 34297 23611 23126 23971 28633 28060 22932 19369 14076 4-HYDROXYPHENYLACETATE (CAS# 156-38-7); (M-H)- 4-Hydroxyphenyl acetate 4091 5499 11419 6843 13173 23213 9696 2207 1318 14965 4-METHYL-2-OXOPENTANOATE (CAS# 816-66-0); (M-H)- Ketoleucine 288545 323718 65965 95051 266179 107676 341264 878275 1156427 92169 81329 185227 201214 152286 50547 44343 223451 310093 484157 2930268 148342 275595 4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M-H)- Ketoleucine 288545 323718 65965 95051 266179 107676 355321 878275 1155978 92169 81329 184915 201214 152286 50547 44343 223451 310093 484157 2929172 148342 4-NITROBENZOIC ACID (CAS# 62-23-7); (M-H)- 4-Nitrobenzoic acid 95946 18890 104100 41744 83942 14840 81800 142894 26992 38709 31671 45344 5547 24369 31919 45140 101460 37728 108336 17953 2161 3320 7327 1919 161070 170735 61740 70693 24004 30087 16395 101804 29040 15626 4-NITROPHENOL (CAS# 100-02-7); (M-H)- 4-Nitrophenol 10219 28130 11975 11729 8833 7975 7490 5706 4782 3737 3232 4834 7544 4511 7538 4-PYRIDOXATE (CAS# 82-82-6); (M-H)- 4-Pyridoxic acid 19208 31909 12202 26629 16976 4596 35763 33400 32612 20490 27677 28452 26476 27039 40656 31311 26200 4-QUINOLINECARBOXYLIC ACID (CAS# 486-74-8); (M-H)- 4-Quinolinecarboxylic acid 6145 5-AMINOPENTANOATE (CAS# 660-88-8); (M-H)- 5-Aminopentanoic acid 647106 1027743 1110178 614669 318357 680957 567959 191484 182096 195512 316389 333176 332324 184812 273666 627247 305204 604873 1470844 503189 717904 268195 776332 343771 165832 46299 315448 329718 428445 431678 5^-DEOXYADENOSINE (CAS# 4754-39-6); (M+HCOO)- 5'-Deoxyadenosine 71729 104737 148282 141301 27061 11967 138709 94818 139825 363028 95509 150896 111655 103577 95392 128383 8841 62782 82018 83081 81967 78136 73419 72802 128250 131941 164589 190946 200189 159379 168443 164092 5^-DEOXYADENOSINE (CAS# 4754-39-6); (M-H)-[-H2O] 5'-Deoxyadenosine 6635 5-HYDROXYINDOLEACETATE (CAS# 54-16-0); (M-H)- 5-Hydroxyindoleacetic acid 60709 56702 86014 162666 5-HYDROXYTRYPTOPHAN (CAS# 4350-09-8); (M-H)- 5-Hydroxy-tryptophan 21795 278648 43490 251772 58023 102766 5-METHYLTETRAHYDROFOLATE (CAS# 134-35-0); (M-H)- 5-Methyl-THF 47043 5^-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+CL)- 5'-Methylthioadenosine 40184 9156 5-OXOPROLINE (CAS# 4042-36-8); (M-H)- Pyroglutamic acid 25900000 24500000 29100000 25400000 12000000 23500000 1327150 20800000 25700000 15700000 15400000 16600000 9933783 17600000 18800000 17300000 13300000 16200000 13300000 19500000 19000000 19600000 21500000 13900000 20900000 20400000 21500000 13200000 12300000 14800000 17200000 15400000 16400000 15900000 6-CARBOXYHEXANOATE (CAS# 111-16-0); (M-H)- Pimelic acid 7814 5825 7527 6319 4994 2343 7235 4767 6666 5864 8947 7931 7243 6916 5950 7843 5763 8345 3711 5281 4525 5770 10396 2464 8136 4274 3381 3768 6184 6783 9450 4558 5598 9133 5463 7667 10819 6-HYDROXYNICOTINATE (CAS# 5006-66-6); (M-H)- 6-Hydroxynicotinic acid 8542 3058 1070 ACETAMINOPHEN (TN TYLENOL) (CAS# 103-90-2); (M-H)- Acetaminophen 3693 38301 12844 15842 ACETOACETATE (CAS# 541-50-4); (M-H)- Acetoacetic acid 5879 20861 5487 12735 5787 7748 1007 6794 1958 13105 17937 1323 14845 5771 6797 5583 2068 2459 13445 8974 6275 17707 6469 21997 1511 ACETOACETYL-COA (CAS# 1420-36-6); (M-H)- Acetoacetyl-CoA 1015 ADENINE (CAS# 73-24-5); (M-H)- Adenine 275528 ADENOSINE 5^-MONOPHOSPHATE (CAS# 61-19-8); (2M-H)+ AMP 5275 3889 14044 6249 2886 10681 ADENOSINE 5^-MONOPHOSPHATE (CAS# 61-19-8); (M-H)- AMP 94092 2117567 114825 28438 159385 261204 239772 93964 246882 795352 212246 2727593 1139 417768 1859 ADENOSINE 5^-PHOSPHOSULFATE (CAS# 485-84-7); (M-H)- Adenosine phosphosulfate 3974 2590 1144 13421 14151 13650 ADENOSINE (CAS# 58-61-7); (M+CL)- Adenosine 158176 70115 120954 44119 56467 37493 113264 227283 ADENOSINE (CAS# 58-61-7); (M+HCOO)- Adenosine 286230 500967 100671 97004 273006 773998 203447 119042 472286 328494 950692 94407 33805 144886 94952 165795 311528 220827 1325681 41550 27636 72762 11724 59449 ADPGLUCOSE (CAS# ); (M-H)- ADP-glucose 2982 65193 ADP-RIBOSE (CAS# ); (M-H)- ADP-ribose 2786 1901 6292 116266 2711 49526 4191 2467 AHBA (CAS# 76045-71-1); (M-H)- 3-Amino-5-hydroxybenzoic acid 5667 7741 ALDOSTERONE (CAS# 52-39-1); (M-H)- Aldosterone 1449 ALLANTOIN (CAS# 97-59-6); (M-H)- Allantoin 1496 ALLOSE (CAS# 2595-97-3); (M-H)+[-H2O] Allose 408471 486670 413169 130712 227353 234715 524669 384343 345869 282781 331715 312612 49759 428289 336206 311004 376790 377862 328877 418196 297976 318464 171790 264082 228893 177987 387048 273834 206982 333601 268915 268762 232960 142062 146280 414194 184423 ALPHA-D-GALACTOSE 1-PHOSPHATE (CAS# 2255-14-3); (M-H)- Galactose 1-phosphate 1813 334040 976763 10139 283342 10410 1468177 1250506 7675 972507 1105644 1076697 1294867 866886 707158 2468 654091 990570 490732 627594 639902 ALPHA-HYDROXYISOBUTYRIC ACID (CAS# 594-61-6); (M-H)- 2-Hydroxyisobutyric acid 49820 99618 122164 107666 45587 117153 15692 1897 31061 24265 18196 129555 95424 65469 55893 ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+HCOO)- alpha-Linolenic acid 85054 75008 74335 93377 142023 99950 280551 150606 74110 103584 102881 292883 213454 173727 547514 191878 140942 147028 153148 169097 142610 196117 147850 132360 146774 141281 110976 92792 105848 113626 102120 106427 129232 98159 202386 110767 125628 95134 ARABITOL (CAS# 7643-75-6); (M+CL)- Arabitol 3323 4840 488979 591771 163226 ARABITOL (CAS# 7643-75-6); (M+HCOO)- Arabitol 1255 ARACHIDIC ACID (CAS# 506-30-9); (M-H)- Arachidic acid 39634 36668 11243 3018 30000 3074 29362 3800 27875 7396 4015 8942 4527 53031 6398 1467 2676 1157 3580 1272 1727 3761 4230 3466 2679 3435 1311 1461 1231 2483 1888 1702 1390 1427 ARACHIDONATE (CAS# 506-32-1); (M-H)- Arachidonic acid 2549711 57383 2454868 24411 1986230 110118 3096185 1995409 63157 1767 1455493 4240182 814705 950530 39071 630237 2835725 24441 243743 462021 258997 681821 14911 863645 8507 795474 457336 806773 682917 10689 1919 128552 244408 153302 171718 4938 191250 169200 ASPARAGINE (CAS# 70-47-3); (M-H)- Asparagine 245307 ASPARTATE (CAS# 56-84-8); (M-H)- Aspartic acid 302683 196345 205937 227553 358331 1242251 61894 106351 278647 36732 96824 77287 65055 52077 24339 42563 99462 114722 114403 103799 54476 179965 42525 37078 38601 19079 30172 AZELAIC ACID (CAS# 123-99-9); (M-H)- Azelaic acid 178211 177227 125580 148573 126791 57242 150183 98886 136192 51451 55649 67487 61882 78217 56861 49718 74719 46235 69308 45464 37387 80672 80515 180205 145705 114444 73932 92901 96189 84684 43388 36055 46402 33861 49210 40119 48876 56204 55483 BEHENIC ACID (CAS# 112-85-6); (M-H)- Behenic acid 2718 4191 1937 3157 BENZALDEHYDE (CAS# 100-52-7); (M+HCOO)- Benzaldehyde 4091 5499 11419 6843 13173 23213 2207 1318 BETA-ALANINE (CAS# 107-95-9); (M-H)- beta-Alanine 1619 BETA-MALTOSE (CAS# 69-79-4); (2M+CL)-[-H2O] Maltose 47359 62972 47916 127579 157372 20222 35973 6224 26219 5968 BETA-MALTOSE (CAS# 69-79-4); (2M-H)-[-H2O] Maltose 6970 1023 16763 BETA-MALTOSE (CAS# 69-79-4); (M+CL)- Maltose 796325 341481 198313 1358943 348396 477411 2816900 2600213 2686671 1700612 164922 1211183 480721 808321 1792434 1429315 1946752 1322537 1479084 1640597 1070192 BETA-MALTOSE (CAS# 69-79-4); (M+HCOO)- Maltose 21685 2044 5075 22367 24149 69051 82619 97915 70654 65814 25817 3216 BIOTIN (CAS# 58-85-5); (M-H)- Biotin 18087 21211 149290 25445 18893 74340 26626 28849 30700 21921 1204 21814 72551 67071 40282 24349 72001 41590 BIS-GAMMA-GLUTAMYLCYSTINE (CAS# 23052-19-9); (M-H)- Bis-gamma-glutamylcystine 14664 1981 6643 55827 51137 6611 22411 13629 2156 52347 8052 7739 6293 7351 BOC-ALA-OH (CAS# 15761-38-3); (M-H)- 2736 BOC-ASN (CAS# 7536-55-2); (M-H)- 1330 2010 1738 BOC-PRO-OH (CAS# 15761-39-4); (M-H)- 24823 1500 3589 3355 87430 6955 7004 18097 12585 30229 2215 BOC-SER-OH (CAS# 3262-72-4); (M-H)- 1507 C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+CL)- 223360 161168 2849 2870 171583 1349 3438 6098 241214 8780 C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+HCOO)- 7342 CAPRYLIC ACID (CAS# 124-07-2); (M-H)- Caprylic acid 3572 3828 1481 CARNOSINE (CAS# 305-84-0); (M-H)- Carnosine 1590 CATECHOL (CAS# 120-80-9); (M-H)- Pyrocatechol 3043 3662 3273 3988 3917 4225 3034 2126 1066 CELLOBIOSE (CAS# 528-50-7); (M+CL)- Cellobiose 796325 341481 198313 1358943 348396 477411 2816900 2600213 2686671 1700612 164922 1211183 481847 810266 1792434 1429315 1946752 1322537 1479084 1640597 1070192 CHOLATE (CAS# 81-25-4); (M-H)- Cholic acid 8081 12125 13465 2482 6214 8309 7798 7666 11618 5312 4088 CHOLESTEROL HYDROGEN SULFATE (CAS# 1256-86-6); (M-H)- Cholesterol sulfate 15936 5947 7299 4081 CHOLINE PHOSPHATE (CAS# 107-73-3); (M+HCOO)- Choline phosphate 15153 CIS-11-EICOSENOIC ACID (CAS# 5561-99-9); (M-H)- cis-Gondoic acid 159228 287792 73287 18286 39759 1278 317576 36760 300804 4640 2785 2102 5325 326724 1254 196129 192678 1981 4655 7562 2024 6152 4795 1692 1809 3318 7043 2937 CIS-ACONITATE (CAS# 585-84-2); (M-H)- cis-Aconitic acid 363141 269160 243678 415227 930468 772808 1044764 460666 368652 232522 227283 382758 144220 574350 381189 365321 275815 311482 1785315 2635942 563909 579253 579786 640244 569894 CIS-VACCENIC ACID (CAS# 506-17-2); (M-H)- cis-Vaccenic acid 898703 1657297 363208 702216 355042 22383 1127632 543452 939710 26379 61391 825907 60807 41543 432916 44803 864765 64076 129942 538551 124504 644195 614674 283021 659307 69017 30040 315282 412927 421682 26907 29980 82782 9182 14442 52692 9936 11875 12193 CIS-ZEATIN (CAS# 1637-39-4); (M+CL)- cis-Zeatin 86835 59228 83578 22227 90841 208351 81872 95369 54007 648787 600750 642229 334877 567127 564853 373139 572021 340728 185365 17143 224139 21729 21042 15164 22617 22574 26384 144630 195525 166722 111251 138282 51467 89706 200600 78723 CIS-ZEATIN (CAS# 1637-39-4); (M-H)- cis-Zeatin 499384 396305 504699 293735 517750 445893 455487 486347 404844 2303223 2049028 2315645 896566 1807092 1705542 930031 1350344 871827 602556 150870 621380 165757 173285 219924 191885 163491 157314 192734 171981 199635 509236 639821 574110 517189 521281 385439 439648 684148 473244 CITRAMALATE (CAS# 2306-22-1); (M-H)- Citramalic acid 545282 726538 418180 4250398 228315 1236789 340139 1237514 1513893 196940 248958 622153 1380972 607532 1442104 1766485 285663 150373 329866 414330 511033 808740 2029747 270042 668580 694441 221867 241014 264022 6053541 989962 49602 5539366 2427122 CITRATE (CAS# 77-92-9); (M-H)- Citric acid 26900000 28300000 24000000 30100000 20600000 9604769 22400000 29000000 22300000 15800000 19400000 19100000 22200000 20300000 23600000 27100000 32500000 27100000 31700000 33100000 37200000 30300000 28300000 33300000 37800000 33600000 27400000 26000000 23800000 1035543 26800000 24300000 581785 27000000 25300000 CITRULLINE (CAS# 372-75-8); (M-H)- Citrulline 114429 CMP (CAS# 63-37-6); (M-H)- CMP 192116 CORTICOSTERONE (CAS# 50-22-6); (M+HCOO)- Corticosterone 5537 CORTISOL (CAS# 50-23-7); (M+CL)- Cortisol 2622 CORTISOL (CAS# 50-23-7); (M+HCOO)- Cortisol 43018 47072 44427 2852 3514 3723 27752 42638 9335 6962 5434 3345 7439 7968 2512 1982 7916 2530 2422 CORTISONE (CAS# 53-06-5); (M+CL)- Cortisone 1695 CORTISONE (CAS# 53-06-5); (M+HCOO)- Cortisone 2952 2686 2387 1879 2102 1640 1679 2582 2824 1387 2525 CREATININE-(GUANIDINO-13C) [ISTD] (CAS# ); (M+CL)- 39861 48444 54278 33648 24999 28596 CYCLOHEPTANECARBOXYLIC ACID (CAS# 1460-16-8); (M+HCOO)- Cycloheptanecarboxylic acid 178211 177227 125580 148573 129258 57242 150183 98886 136192 51451 55649 67487 61882 78217 56861 49718 74647 46235 69308 45464 37103 80672 80515 180205 145705 114206 73932 92901 96189 84684 43388 36055 46402 33861 49210 40119 48876 56204 55483 CYSTATHIONINE (CAS# 56-88-2); (M-H)- Cystathionine 165272 120445 424532 147660 59192 175124 61674 59191 216171 138538 54275 CYSTINE (CAS# 56-89-3); (M-H)- Cystine 23804 50421 19029 28872 32603 19568 8249 17327 14204 3850 CYTIDINE 5^-DIPHOSPHOCHOLINE (CAS# 987-78-0); (2M-H)- CDP-choline 1089 1133 3904 3965 CYTIDINE 5^-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+CL)- CDP-choline 2625 CYTIDINE 5^-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M-H)- CDP-choline 55659 33027 40462 35346 47007 18227 55259 28977 8345 7443 17579 11640 19875 28789 33098 30036 19497 CYTIDINE 5^-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+HCOO)- CDP-choline 8266 3559 3332 4708 7342 7794 22117 24065 CYTIDINE (CAS# 65-46-3); (M-H)- Cytidine 19716 65432 67484 160061 91251 8351 84141 9828 17979 75578 17071 CYTIDINE (CAS# 65-46-3); (M+HCOO)- Cytidine 5476 5853 1558 21665 DAMP (CAS# 653-63-4); (M-H)- dAMP 2512 132180 7647 10290 D-(-)-ARABINOSE (CAS# 10323-20-3); (M+HCOO)- Arabinose 194188 96217 195197 129669 180611 146047 78625 106351 28138 97356 68742 44379 82893 DECANOATE (CAS# 334-48-5); (M-H)- Capric acid 2071 1945 1689 2932 4172 4466 1517 2739 2628 5404 4360 2265 4036 3485 3372 1873 3119 2208 4887 2808 2792 1496 1472 1626 2854 4359 2560 2121 DEHYDROASCORBATE (CAS# 490-83-5); (M+CL)- Dehydroascorbic acid 78770 31048 47539 47176 24059 DEHYDROASCORBATE (CAS# 490-83-5); (M-H)- Dehydroascorbic acid 20892 807890 1045474 927042 730580 1718175 2409437 877389 745731 DEHYDROASCORBATE (CAS# 490-83-5); (M+HCOO)- Dehydroascorbic acid 17568 11532 5866 29295 7333 DEOXYADENOSINE (CAS# 16373-93-6); (M-H)- Deoxyadenosine 14313 DEOXYADENOSINE (CAS# 16373-93-6); (M+HCOO)- Deoxyadenosine 13532 16114 12469 18768 15104 13514 48974 52511 60551 73063 DEOXYCHOLIC ACID (CAS# 83-44-3); (M+CL)- Deoxycholic acid 1740 7141 DEOXYCHOLIC ACID (CAS# 83-44-3); (M-H)- Deoxycholic acid 160687 83235 76299 77362 99008 37994 76134 93799 66192 66926 108000 59169 69684 84243 74786 65542 51902 99083 51611 82396 102809 99576 103765 93134 94697 103433 90109 94585 59389 50514 59835 51128 56817 62630 45911 64218 60611 DEOXYCYTIDINE (CAS# 951-77-9); (M+CL)- Deoxycytidine 28787 18738 82058 103535 52644 30276 DEOXYCYTIDINE (CAS# 951-77-9); (M-H)- Deoxycytidine 3350 2082 DEOXYCYTIDINE (CAS# 951-77-9); (M+HCOO)- Deoxycytidine 1392 20349 147520 140854 12866 6170 5403 12124 1925 39510 DEOXYURIDINE (CAS# 951-78-0); (M+CL)- Deoxyuridine 221359 68478 DEOXYURIDINE (CAS# 951-78-0); (M-H)- Deoxyuridine 86922 70883 39765 30640 53707 14062 51719 50558 40082 21512 16202 44824 30224 61199 47294 59802 41384 86469 73798 87647 57239 70863 20869 32204 11427 28018 D-GALACTOSAMINE (CAS# 7535-00-4); (M+HCOO)- Galactosamine 49713 DGDP (CAS# 653-63-4); (M-H)- dGDP 2512 132180 5614 7647 10290 D-GLUCOSAMINE 6-SULFATE (CAS# 91674-26-9); (M-H)- Glucosamine 6-sulfate 167163 43610 59832 147573 24973 D-GLUCOSE 6-PHOSPHATE (CAS# 56-73-5); (M-H)- Glucose 6-phosphate 1813 1071 334040 258258 99475 283342 153490 1468177 1250506 1461401 975637 1107998 1084749 1289826 866886 707158 2468 654091 982321 490732 619496 629580 DGMP (CAS# 902-04-5); (M-H)- dGMP 94092 2117567 114825 28438 159385 261204 71633 93964 246882 795352 212246 417768 DIACETYL (CAS# 431-03-8); (M+HCOO)- Diacetyl 23492 22389 18904 17730 328987 6655 24424 376453 44752 22337 13533 10410 34388 32911 36137 180575 25411 22386 47758 35040 527576 58036 18733 DIETHYLSTILBESTROL (CAS# 56-53-1); (M-H)- Diethylstilbestrol 1212 1469 1913 2259 DIHYDROXYMANDELIC ACID (CAS# 775-01-9); (2M-H)- Dihydroxymandelic acid 6591 DIHYDROXYMANDELIC ACID (CAS# 775-01-9); (M-H)- Dihydroxymandelic acid 5316 2257 3510 7007 D-LYXOSE (CAS# 1114-34-7); (M+CL)- Lyxose 90745 148255 50852 8607 9337 211490 237359 250229 79220 144789 153471 150093 148845 130876 D-LYXOSE (CAS# 1114-34-7); (M-H)- Lyxose 76758 7133 4108 3531 3267 1347 1782 3905 2783 2374 3319 357686 314406 102206 79003 86502 1973 3375 3486 463967 3775 4875 D-LYXOSE (CAS# 1114-34-7); (M+HCOO)- Lyxose 194188 96217 195197 129669 180611 146047 78625 106351 28138 97356 68742 44379 82893 D-MANNOSAMINE (CAS# 14307-02-9); (M+HCOO)- 2-Amino-2-deoxy-D-mannose 39453 DOCOSAHEXAENOIC ACID (CAS# 6217-54-5 ); (M-H)- Docosahexaenoic acid 78959 71972 59258 101616 198619 218736 874721 330279 285414 179253 215220 41059 40712 26020 39090 46243 48670 41704 49087 D-ORNITHINE (CAS# 348-66-3); (M-H)- D-Ornithine 39371 43922 199710 49765 284062 43999 40429 39681 80450 32579 72815 8759 9483 131001 101600 17869 106621 402236 511367 140448 140224 31884 24841 85429 54690 65241 11240 D-PSICOSE (CAS# 551-68-8); (M+CL)- Psicose 4983727 3683347 5262672 3369658 4164289 432290 771937 3589712 326219 349425 461510 421931 254390 89589 600155 240255 270590 2799164 242511 3594495 3689410 2425045 2693032 3455201 2606136 3228207 3473310 322171 411781 364927 330783 283549 319700 250862 D-TAGATOSE (CAS# 87-81-0); (M+CL)- D-Tagatose 4983727 3097321 5267569 3372013 4164289 433337 771937 3585753 326219 363984 461510 421931 254390 89589 600155 240255 270590 2799164 242511 3594495 3689410 2462635 2699613 3455201 2607366 3228207 3473310 322171 411781 364927 330783 283549 319700 250862 DTDPGLUCOSE (CAS# ); (M-H)- dTDP-glucose 39526 DUMP (CAS# 964-26-1); (M-H)- dUMP 14913 27462 EDTA (CAS# 60-00-4); (M-H)- Edetic acid 122058 69986 31011 142590 125399 2248 127127 87637 83438 84487 71165 65765 43070 67081 78382 80856 121987 86640 112966 208837 157669 170181 156146 ELAIDIC ACID (CAS# 112-79-8); (M-H)- Elaidic acid 898703 1657297 363208 702216 355042 22383 1127632 543452 939710 26379 61391 825907 60807 41543 432916 44803 864765 64076 129942 538551 124504 644195 614674 283021 659307 69017 30040 315282 412927 421682 26907 29980 82782 9182 14442 52692 9936 11875 12193 EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+CL)- 24-epi-Brassinolide 198150 192698 189741 183663 261815 26330 389279 220290 173170 206552 175634 204320 213752 251241 186706 234657 252405 182846 214243 219858 177349 191861 220395 217401 194046 243936 224547 234442 163528 169684 164740 176744 161361 184114 154912 216655 170356 221561 162215 EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+HCOO)- 24-epi-Brassinolide 8014715 7716910 7593096 7412950 9062598 1298995 11500000 7775192 7131070 8417537 7182512 8341974 8352551 8916570 7395397 8235667 8831076 7014530 7582482 7629617 6391053 6653989 7501357 7786430 6857014 8210704 7814714 8574066 6670476 6779385 6577003 7010472 6481360 7281212 6237647 7583066 6927986 7921058 6626444 ERUCIC ACID (CAS# 112-86-7); (M-H)- cis-Erucic acid 17484 14170 6118 12218 34823 1812 14843 1755 3323 23872 3548 ETHYLMALONIC ACID (CAS# 601-75-2); (M-H)- Ethylmalonic acid 20557 18804 22263 6363 28842 22623 18770 14942 17035 15481 16286 30029 24091 2912 25783 17324 8180 19898 7518 25635 10239 24078 2356 19528 24750 31988 FERULATE (CAS# 1135-24-6); (M-H)- trans-Ferulic acid 1393 FLAVIN ADENINE DINUCLEOTIDE (CAS# 146-14-5); (M-H)- FAD 4034 2347 5896 FOLIC ACID (CAS# 59-30-3); (M-H)- Folic acid 1048 6906 7722 6874 FRUCTOSE (CAS# 57-48-7); (M+CL)- Fructose 4983727 3097321 5262924 3372013 4164289 439268 771937 3589712 326219 363984 461510 421931 254390 89589 600155 240255 270590 2794812 242511 3594495 3689410 2462635 2694133 3455201 2607366 3228207 3473310 322171 411781 364927 330783 283549 319700 250862 FRUCTOSE (CAS# 57-48-7); (M+HCOO)- Fructose 49352 35434 63756 57346 49971 16369 45025 42600 38542 8000 64713 61756 128491 73995 66480 61406 100005 76060 69550 11658 12378 9457 18390 11579 FUMARATE (CAS# 110-17-8); (M-H)- Fumaric acid 123001 134313 130012 91524 211588 130508 45170 21502 332781 216491 120549 194440 102927 138373 896657 873084 224876 179041 3358509 2641101 207438 2285561 391051 232369 54486 324900 356109 293559 205671 283832 338618 GALACTARATE (CAS# 526-99-8); (M-H)- Galactaric acid 1591 11820 63599 9738 10189 7152 8150 8845 28328 16595 12639 36448 86756 GALACTITOL OR DULCITOL (CAS# 608-66-2); (M+CL)- Galactitol 31358 GALACTURONIC ACID (CAS# 91510-62-2); (M-H)- Galacturonic acid 14322 97513 186193 254640 213299 164694 69587 191910 250218 7063 290894 162717 292488 212862 303155 135357 344485 280145 GAMMA-BUTYROLACTONE (CAS# 96-48-0); (M+HCOO)- gamma-Butyrolactone 23492 22389 18904 17730 328987 6655 24424 376453 44752 22337 13521 10410 15934 32911 36137 217593 25411 21926 49493 12453 525362 23610 57311 18733 GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M-H)- gamma-Glutamylcysteine 4752 30327 221556 135230 64509 216510 95733 50883 20016 9140 90470 81155 87780 GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+HCOO)- gamma-Linolenic acid 85054 75008 74335 93377 142023 100327 280551 150606 74110 103584 102881 292883 213454 173727 547514 191878 140942 147028 153148 169097 142610 196117 147850 132741 146774 141382 110976 92792 105848 113626 102120 106363 129232 96898 200419 110767 125628 95134 GDPMANNOSE (CAS# ); (M-H)- GDP-mannose 1032 GERANYLGERANYL DIPHOSPHATE (CAS# 6699-20-3); (M-H)- Geranylgeranyl diphosphate 4921 GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (2M-H)- Gibberellin A3 600471 697372 141782 764089 759318 694612 155573 484726 44850 34649 45806 40688 43744 30045 46882 63629 26580 264573 60132 25588 38907 57994 37680 28790 GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+CL)- Gibberellin A3 63579 74447 24419 89223 83723 81857 23670 14978 12551 13852 11789 12428 12830 14183 14955 11578 18351 9076 12778 23919 60978 63970 12448 15268 13649 14366 10438 18120 14403 16253 10487 GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M-H)- Gibberellin A3 828859 698423 925729 784590 850166 167240 746019 843153 775911 906740 817853 905061 852815 921169 787798 865872 959367 736248 836851 231653 715187 280105 306683 463386 448385 277618 301278 317809 300050 330608 762518 817893 754246 817686 668829 757415 793754 811549 710988 GLUCARIC ACID (CAS# 87-73-0); (M-H)- Glucaric acid 1889 15547 63599 9501 10189 7152 36916 8845 28328 20991 12639 36448 80526 GLUCARIC ACID (CAS# 87-73-0); (M-H)+[-H2O] Glucaric acid 10800000 12400000 9975302 13300000 7881383 9365549 7893514 11000000 31324 5710388 4759219 816433 8234361 6845311 8214010 11000000 15400000 13800000 14400000 13500000 14200000 14300000 13000000 11900000 14000000 13900000 14200000 13100000 14400000 13200000 884426 14000000 13900000 14000000 13300000 GLUCONIC ACID (CAS# 526-95-4); (M-H)- Gluconic acid 194188 96217 195197 129669 180611 71909 146047 78625 106351 28138 97356 68742 44379 82893 GLUCOSAMINE 6-PHOSPHATE (CAS# 3616-42-0); (M-H)- Glucosamine 6-phosphate 151696 119122 61811 98937 91640 97164 GLUCOSE 1-PHOSPHATE (CAS# 59-56-3); (M-H)- Glucose 1-phosphate 1813 1738 334040 976763 99475 283342 153490 1468177 1250506 7675 988829 1113838 1090458 1294867 866886 707158 2468 654091 990570 490732 627594 639902 GLUCOSE (CAS# 50-99-7); (2M+CL)-[-H2O] Glucose 341481 198313 1358943 477411 2686671 1700612 481847 1792434 1479084 GLUCOSE (CAS# 50-99-7); (2M+HCOO)-[-H2O] Glucose 21685 2044 22367 25817 GLUCOSE (CAS# 50-99-7); (M+CL)- Glucose 4983727 3097321 5267569 3372013 4164289 439268 771937 3589712 326219 363984 461510 421931 254390 89589 600155 240255 270590 2799164 242511 3594495 3689410 2462635 2668620 3455201 2607366 3228207 3473310 322171 411781 364927 330783 283549 319700 250862 GLUCURONIC ACID (CAS# 6556-12-3); (M+CL)- Glucuronic acid 120743 160485 10279 3424 71470 4187 18650 6846 2343 GLUCURONIC ACID (CAS# 6556-12-3); (M-H)- Glucuronic acid 14322 97513 186193 254640 213299 164694 69587 191910 250218 7063 290894 162717 292488 212862 303155 135357 344485 280145 GLUTAMATE (CAS# 56-86-0); (M-H)- Glutamic acid 1319960 1430398 493366 1699595 449221 187429 1629265 122700 174832 98772 81954 693862 719682 916651 118515 1573489 211963 458128 1116371 42323 124023 36182 GLUTAMINE (CAS# 56-85-9); (M-H)- Glutamine 49948 GLUTARATE (CAS# 110-94-1); (M-H)- Glutaric acid 23492 22389 18904 34408 17730 328987 13764 6655 7659 24424 376453 44752 22337 13521 36295 10410 21131 15934 32911 29906 36137 217593 25411 21926 49493 12453 525362 23610 49861 57246 57311 18733 GLUTATHIONE (CAS# 27025-41-8); (M-H)- Glutathione 3637 15536 3487 2479972 1624503 1680893 2340385 4568699 4041040 21284 19625 10652 4108284 3827665 3833811 4277661 GLYCERALDEHYDE (CAS# 367-47-5); (2M-H)-[-H2O] Glyceraldehyde 130712 236066 379929 285206 309174 428289 124170 378478 321440 418196 297976 260544 383494 223646 206982 223225 GLYCERATE (CAS# 473-81-4); (M-H)- Glyceric acid 2280 20354 11757 8117 22340 21345 7632 8022 8932 29528 GLYCEROL 2-PHOSPHATE (CAS# ); (2M-H)- sn-Glycero-2-phosphate 312740 GLYCEROL 2-PHOSPHATE (CAS# ); (M-H)- sn-Glycero-2-phosphate 176583 218742 84062 2097123 12455 44034 40815 6153 1679 1651 4479 1575 31948 12070 1874 10040 4872 GLYCINE (CAS# 56-40-6); (M-H)- Glycine 12834 12032 32199 18837 12477 16236 23333 6510 11794 2959 2215 13086 12381 18514 48819 23177 12221 40374 27179 21859 4825 GLYCOCHOLATE (CAS# 475-31-0); (M-H)- Glycocholic acid 5856 6639 5736 6333 3878 8598 1119 1860 3244 1759 5744 1876 5307 4973 2663 6802 5203 7339 5551 5035 1868 2635 GLYOXYLATE (CAS# 298-12-4); (M-H)- Glyoxylic acid 14127 29645 18569 10566 25506 35948 26634 15922 61765 25132 31127 23430 27856 GUANINE (CAS# 73-40-5); (M-H)- Guanine 173018 215401 214452 197887 48146 146732 143915 108702 76624 83881 134509 97338 88537 60761 81159 103792 197059 158126 40275 68927 151523 55917 49733 72637 43437 77432 60462 GUANOSINE 5^-DIPHOSPHO-BETA-L-FUCOSE (CAS# 0); (M-H)- 2982 65193 GUANOSINE 5^-PHOSPHATE (CAS# 85-32-5); (2M-H)+ GMP 4490 2856 20341 8996 2839 20645 44296 33705 3188 2945 GUANOSINE 5^-PHOSPHATE (CAS# 85-32-5); (M-H)- GMP 506480 1106882 507832 385844 709197 9791 325689 81357 22604 36243 29457 234133 1084253 1054246 1363514 1200902 966644 806033 1217845 966898 130448 187415 245100 363569 GUANOSINE (CAS# 118-00-3); (M+CL)- Guanosine 34825 GUANOSINE (CAS# 118-00-3); (M-H)- Guanosine 760595 926380 317988 406450 949465 544373 1000784 453907 1174239 276308 257660 711142 806924 732333 1075003 934010 1576419 313393 HEPTADECANOATE (CAS# 506-12-7); (M-H)- Margaric acid 15822 40716 12845 12245 43637 11114 140853 40793 13978 8109 9189 36677 47203 30045 229097 29436 28164 34386 14375 17927 17069 19144 20037 11263 17484 18299 18630 12189 10293 11099 9826 8066 9315 10910 10417 32656 11252 13880 9107 HEXACOSANOIC ACID (CAS# 506-46-7); (M-H)- Cerotic acid 3675 3917 2396 18149 1850 4702 3098 9359 4560 5299 HIPPURATE (CAS# 495-69-2); (M-H)- Hippuric acid 79426 98783 18467 99688 93698 103201 HOMOCYSTINE (CAS# 462-10-2); (M-H)- Homocystine 73154 5008 21615 79110 HYODEOXYCHOLATE (CAS# 83-49-8); (M-H)- Hyodeoxycholic acid 680463 226909 1317976 588385 1676528 945142 450329 771660 745207 457228 313870 1985028 2099959 2181855 2223641 2156866 1411661 1026566 260823 207324 528863 466163 1825125 966485 952038 481873 482624 997499 1105320 1097258 844730 1044022 1261785 1184770 939252 1192063 978070 HYPOXANTHINE (CAS# 68-94-0); (M-H)- Hypoxanthine 590142 813350 1021924 1019565 359400 283030 1122255 602719 790253 455232 336237 700185 1565296 1314562 71029 166628 562158 1382703 221534 360295 1424150 752275 971939 1280396 401278 438910 871239 IBUPROFEN CARBOXYLIC ACID (CAS# 15935-54-3); (M-H)- 1408 INDICAN (CAS# 487-60-5); (2M+CL)-[-H2O] Indican 40522 INDOLE-3-ACETALDEHYDE (CAS# 2591-98-2); (M-H)- Indoleacetaldehyde 2200 INDOLE-3-ACETAMIDE (CAS# 879-37-8); (M+CL)- 1H-Indole-3-acetamide 5133 3741 1032 3216 INDOLE-3-ACETATE (CAS# 87-51-4); (M-H)- Indoleacetic acid 14199 27654 10093 47789 13281 12889 6526 19318 63757 86595 81517 155123 109888 51544 33441 39105 110867 99101 INDOLE-3-PYRUVIC ACID (CAS# 392-12-1); (M-H)- Indolepyruvate 10439 15791 8780 10228 6314 3759 9657 3249 5807 2405 8053 1441 1636 1316 1043 INOSINE 5^-DIPHOSPHATE (CAS# 86-04-4); (M-H)- IDP 2300 2037 1368 3427 2201 3347 4356 2001 1175 1509 3246 3042 3819 1216 2269 1680 3247 2296 2643 6911 INOSINE 5^-DIPHOSPHATE (CAS# 86-04-4); (M-H)+[-H2O] IDP 3889 1829 6033 5895 1624 INOSINE 5^-PHOSPHATE (CAS# 131-99-7); (M-H)- IMP 9498 123083 146125 26444 11328 2057 18712 31560 35405 64813 877730 21249 2819 INOSINE (CAS# 58-63-9); (M-H)- Inosine 2252804 1688491 330022 568944 2679084 1833561 433989 1287488 1392518 409728 1340424 254987 133017 128701 701344 419854 3442822 3155246 2348145 1911018 4839 3935759 1961269 7971 2066669 323253 ISOCITRATE (CAS# 320-77-4); (M-H)- Isocitric acid 10800000 12500000 9930571 12300000 7951136 8647538 7990424 11000000 4661331 15300000 4725279 21150 8250102 6856401 8202033 10900000 15400000 13800000 14400000 13500000 14200000 14300000 13000000 12000000 14000000 13900000 14200000 13100000 14500000 13100000 884893 13900000 13900000 14000000 13200000 ISOLEUCINE (CAS# 73-32-5); (M-H)- Isoleucine 7502764 8912637 11300000 12100000 6765045 900183 10000000 7337943 8725474 1672164 1839421 1825217 1375763 3064043 2682308 4074382 1549178 2574008 7885970 2667991 8918588 9476387 14900000 12900000 9770699 10300000 12700000 10700000 10400000 1749245 1583351 1618970 3746895 5328071 4930016 4392239 ITACONATE (CAS# 97-65-4); (M-H)- Itaconic acid 251462 301966 388329 434833 295621 322882 69889 290379 296936 JASMONIC ACID [ISTD] (CAS# 77026-92-7); (2M-H)- Jasmonic acid 145428 137568 90783 101682 158257 143393 121001 120296 68063 48500 61924 56033 81666 53360 65925 91257 49677 64671 25130 39334 70084 73646 102210 99399 50406 48020 51082 80939 92197 46390 54159 46974 58205 35654 51609 50712 57449 35768 JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M-H)- Jasmonic acid 3490763 3167870 3003108 3025032 3450727 633707 3198700 3237173 3156386 2992999 2600889 2903764 2727390 3105344 2675374 2777678 3195840 2506967 2696146 994869 2328579 1929408 2024869 2844941 2727852 1560739 1569596 1643995 2296809 2490119 2460109 2595111 2391910 2642250 2139785 2557903 2538787 2703347 2270106 KYNURENINE (CAS# 343-65-7); (M-H)- Kynurenine 11598 2486 4590 8622 L-[15N]ANTHRANILIC ACID [ISTD] (CAS# ); (M-H)- 2-Aminobenzoic acid 24262 15110 27345 16803 12780 22036 12138 20638 18946 277075 309163 156023 167313 162476 42492 6943 53655 8874 10213 13914 10621 10876 9915 10287 8221 11352 51807 57831 46873 32537 73183 74029 LACTOSE (CAS# 63-42-3); (M+CL)- Lactose 796325 341481 198313 1358943 348396 477411 2816900 2600213 2686671 1700612 164922 1211183 481847 810266 1792434 1435270 1946752 1322537 1479084 1640597 1070192 LACTOSE (CAS# 63-42-3); (M-H)- Lactose 15298 1365 19426 14512 LANTHIONINE (CAS# 3183-08-2); (M-H)- Lanthionine 2874 3328 4075 22700 5824 36420 2639 47992 161033 54146 38080 35651 36507 2283 10806 1550 6091 19520 23492 28788 44772 170121 37934 44886 L-ARGININE (CAS# 74-79-3); (M-H)- Arginine 33027 42750 1974 183409 7264 7608 71887 79165 2524 3216 64840 191920 74220 87583 138465 11584 241490 27835 83459 56841 76161 2618 L-ARGININE-(GUANIDINEIMINO-15N2) [ISTD] (CAS# ); (M-H)- 2548 LAURIC ACID (CAS# 143-07-7); (M-H)- Lauric acid 4618 2995 4837 2504 7228 24279 6818 2927 4886 9671 7825 6266 4776 7502 6842 3653 2209 4341 3604 4719 3442 2288 2443 3484 3228 2362 2339 1899 1298 2543 1732 3103 1830 2345 L-CARNITINE (CAS# 541-15-1); (M+CL)- Carnitine 6847 LEUCINE (CAS# 328-39-2); (M-H)- Leucine 7502764 8912637 11300000 12100000 6765045 2776400 10000000 7337943 8725474 1583641 1839421 1825217 2464811 3326538 2682308 4074382 3215218 2519386 7885970 2667991 8918588 9476387 14900000 12900000 9770699 10300000 12700000 10700000 10400000 3554532 3440344 3323649 3746895 5328071 907559 268874 4267033 4392239 LEUKOTRIENE B4 (CAS# 71160-24-2); (M-H)- LTB4 9013 11089 3384 17262 4212 3946 9024 12442 L-FUCOSE 1-PHOSPHATE (CAS# 16562-58-6); (2M-H)- Fucose 1-phosphate 1386 L-GULONATE (CAS# 6322-07-2); (M+CL)+[-H2O] Gulonic acid 9700 37632 L-GULONATE (CAS# 6322-07-2); (M-H)- Gulonic acid 194188 96217 195197 129669 180611 71909 146047 78625 106351 28138 97356 68742 44379 80460 L-GULONATE (CAS# 6322-07-2); (M-H)+[-H2O] Gulonic acid 41731 35813 48639 43757 43179 103949 41268 218248 72754 14168 31999 31551 22539 28822 15688 110222 15259 29331 30788 561183 536231 L-HISTIDINE (CAS# 71-00-1); (M-H)- Histidine 322465 431431 37397 390458 724946 341473 830530 124126 403922 707828 864066 760812 691986 634658 18134 8776 416773 275031 424768 344314 441345 17249 545966 453876 431125 924188 379621 486687 495393 536488 536570 588599 416241 LIGNOCERIC ACID (CAS# 557-59-5); (M-H)- Lignoceric acid 3378 3190 6887 9473 3271 9347 5722 3002 3437 7161 3622 2223 4422 4401 LINOLEATE (CAS# 60-33-3); (M-H)- Linoleic acid 1067244 1519055 305730 1099423 833447 32157 1050816 587910 1252025 43788 143256 1558203 112747 43345 475289 106767 872370 58741 147343 701149 148322 832154 875137 400395 831738 720850 71330 560743 517706 607948 70801 43723 162584 4039 12201 68220 13612 4285 6373 LITHOCHOLIC ACID (CAS# 434-13-9); (M-H)- Lithocholic acid 10531 6212 L-METHIONINE SULFOXIMINE (CAS# 15985-39-4); (M-H)- Methionine sulfoximine 10701 121680 11866 47505 22071 6310 L-ORNITHINE (CAS# 70-26-8); (M-H)- Ornithine 39371 43922 199710 49765 284062 43999 40429 39681 76566 32579 72815 8759 9483 131001 101600 17869 106621 402236 511367 140448 140224 31884 34694 85429 54690 70345 11240 L-RHAMNOSE (CAS# 10030-85-0); (M+CL)- Rhamnose 358846 L-RHAMNOSE (CAS# 10030-85-0); (M-H)- Rhamnose 56605 48290 36209 36019 33918 33278 33101 46057 29931 23839 33675 35976 L-RHAMNOSE (CAS# 10030-85-0); (M+HCOO)- Rhamnose 44347 24741 24774 22421 22004 L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M-H)- Tryptophan 86729 136103 125964 120446 127169 100464 47398 73016 80874 85007 78204 LUMICHROME (CAS# 1086-80-2); (M-H)- Lumichrome 284653 280278 330693 329934 254425 31798 491156 273348 319054 52430 28153 8555 122854 212814 135266 76324 175579 181095 13727 3693 6567 19200 19081 49168 46994 7893 19629 21946 15013 7798 10732 21966 71731 90169 20904 76961 56146 LYSINE (CAS# 56-87-1); (M-H)- Lysine 633919 715068 950094 1191922 598703 296966 697583 465722 795131 111814 143748 125698 94545 131114 129775 130584 302054 169001 94330 590735 94021 920605 937134 1663463 1538366 874087 882561 1168411 1185387 1023281 85019 85149 101627 104532 116834 103795 105724 122134 120336 MALATE (CAS# 97-67-6); (M-H)- Malic acid 2621603 672311 1929625 3460063 3023554 1242612 3822195 3447421 2124113 1289190 727976 3020493 3618170 2372920 3017254 3747855 2296436 939751 2462401 2107484 1272725 3138375 3690666 1510872 831004 4660202 3392038 1897752 2555763 1559361 3013575 9885445 5791324 5810371 5974642 5751063 MALATE (CAS# 97-67-6); (M-H)+[-H2O] Malic acid 158927 95833 135861 191292 586438 33327 481531 682703 90475 190260 119012 544343 908226 543241 626114 460848 525842 572902 506236 86856 53163 249730 190356 55672 30364 391051 243833 819614 369983 591831 1501666 1017429 898940 515813 1011220 1301534 MALEAMATE (CAS# 557-24-4); (M-H)- Maleamate 46925 3868 21677 MALEIC ACID (CAS# 110-16-7); (M-H)- Maleic acid 113323 134313 227216 132294 88269 500155 109918 132411 45170 114176 552147 216491 63768 66009 84138 46322 90297 1023074 135674 816386 227035 179041 223694 299787 203073 114680 272644 391051 221931 793447 125492 377137 722009 591376 574016 580978 525711 MALONATE (CAS# 141-82-2); (M-H)- Malonic acid 3270 42864 71657 52486 26908 91172 87719 132259 261841 167240 96404 50347 633570 MALONIC ACID-D4 (CAS# 813-56-9); (M-H)- Malonic acid 3270 21133 71657 38360 23448 91300 87719 132259 3053 96404 47140 621665 195017 MALTOSE (CAS# 69-79-4); (M+CL)- Maltose 796325 341481 198313 1358943 348396 477411 2816900 2600213 2686671 1700612 164922 1211183 481847 810266 1792434 1435270 1946752 1322537 1479084 1640597 1070192 MALTOSE (CAS# 69-79-4); (M+HCOO)- Maltose 21685 2044 1856 22367 24149 69051 82619 97915 70654 65814 25817 3216 MANDELIC ACID (CAS# 611-71-2); (M-H)- Mandelic acid 23627 20981 43207 29965 10125 23517 20028 26391 24070 31784 39916 33634 58704 41167 32921 52394 59556 75889 14354 78611 16307 15524 46600 29730 15470 17812 16354 19097 19010 81316 70228 89032 100574 88783 59171 107318 88537 MANNITOL (CAS# 69-65-8); (M+CL)- Mannitol 31358 84013 MANNOSE-6-PHOSPHATE (CAS# 3672-15-9); (M-H)- Mannose 6-phosphate 1813 334040 976763 10139 283342 153490 1468177 1250506 7675 988829 1113838 1077194 1294867 866886 707158 654091 990570 490732 627594 639902 MELIBIOSE (CAS# 585-99-9); (M+CL)- Melibiose 796325 341481 198313 1358943 346557 477411 2816900 2600213 2686671 1700612 164922 1211183 481847 810266 1792434 1429315 1946752 1322537 1479084 1640597 1070192 MELIBIOSE (CAS# 585-99-9); (M+HCOO)- Melibiose 21685 2044 4131 22367 24149 69051 82619 97915 70654 65814 25817 2302 METHIONINE (CAS# 63-68-3); (M-H)- Methionine 134758 172499 297611 87154 606830 374650 502441 896495 288955 325696 METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+CL)- Methyl beta-D-galactoside 17213 METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+HCOO)- Methyl beta-D-galactoside 5888 2062 3395 5327 5592 METHYLMALONATE (CAS# 516-05-2); (M-H)- Methylmalonic acid 2433311 2155221 2156387 2146707 2052724 1493824 1140778 1873643 2093056 3533624 3305113 1221027 1461112 1115348 1173403 901854 1278546 1407783 1613646 2310354 1447585 2025081 2000524 1836445 1980953 2137060 2298516 2434667 1995209 2039650 4226303 3495088 1669021 1811057 1452282 1351928 2141505 1374199 M-HYDROXYMANDELIC ACID (CAS# 17119-15-2); (2M-H)- 3-Hydroxymandelic acid 10671 MYRISTIC ACID (CAS# 544-63-8); (M-H)- Myristic acid 52511 40007 37452 36589 105817 19335 290080 103263 41476 25898 24380 1216778 117095 88577 198798 140432 56076 58460 33119 42304 40475 42564 33930 26768 35973 43425 45074 30634 19263 24828 21433 20708 62270 33594 20738 30854 34400 33010 17056 MYRISTOLEIC ACID (CAS# 544-64-9); (M-H)- Myristoleic acid 1948 1774 1377 1310 4622 4471 1120 4014 1443 1192 1077 1084 N6-(DELTA2-ISOPENTENYL)-ADENINE (CAS# 2365-40-4); (M+CL)- N6-Isopentenyladenine 13452 7113 19339 2475 3595 7176 18984 33323 19179 3493 5735 16761 4206 4662 N6-(DELTA2-ISOPENTENYL)-ADENINE (CAS# 2365-40-4); (M-H)- N6-Isopentenyladenine 11191 11154 83621 35079 10802 11217 62012 150315 16060 95410 99217 143008 403106 609140 350646 72697 87343 10471 47712 45327 68837 89231 96918 17782 94844 74345 N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+CL)- N-Acetylglucosamine 47089 41980 122460 84840 134299 643725 5216 545792 27667 28672 77809 22454 12830 37708 3569 25804 536426 729281 601284 455323 499705 531511 353114 N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+HCOO)- N-Acetylglucosamine 5210 3073 1668 2236 15712 2759 17680 2591 1758 N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M-H)- N-Acetylglutamic acid 1255649 1091816 938209 1179289 557688 936028 1505958 539959 1142102 191188 1973642 270784 223237 344956 557614 348682 653508 615535 703273 843478 981707 632336 787559 923628 585471 868490 202002 276242 286724 237773 258665 262037 N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M-H)- N-Acetylmethionine 781896 1258251 208281 745123 98465 294222 531214 745399 142734 60709 56763 141913 57264 39403 87101 212275 115800 825973 243577 162666 88003 104241 180238 N-ACETYL-DL-SERINE (CAS# 97-14-3); (M-H)- N-Acetylserine 1323959 1435004 493366 1704603 81777 187429 1637648 122700 174832 98772 81954 665104 722373 921118 125210 1589374 211963 463705 1123292 42323 124023 36182 N-ACETYL-D-MANNOSAMINE (CAS# 3615-17-6); (M+CL)- N-Acetyl-mannosamine 47089 41980 122460 77810 134299 580856 4855 606755 27667 76101 22454 12830 37708 3569 25804 482997 657536 601284 455323 499705 531511 353114 N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M-H)- N-Acetyl-D-tryptophan 123136 230652 295507 292088 47807 171072 41043 6535 6899 54060 10724 52912 81041 42102 75312 56809 15253 274257 21185 105892 89602 18711 23843 23877 143394 20022 121256 N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+CL)- N-Acetylgalactosamine 47089 41980 122460 84840 134299 643725 7355 606755 27667 28672 77809 19705 12830 37708 25804 536426 729281 601284 455323 499705 531511 353114 N-ACETYLGLYCINE (CAS# 543-24-8); (M-H)- N-Acetylglycine 7508 N-ACETYL-L-ALANINE (CAS# 97-69-8); (M-H)- N-Acetylalanine 26490 107712 36268 91543 137121 N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M-H)- N-Acetylaspartic acid 164968 173210 183487 218684 148134 82851 326475 145834 196192 71173 144991 101266 107491 117109 59076 439480 117331 153492 N-ACETYL-L-CYSTEINE (CAS# 616-91-1); (M-H)- N-Acetylcysteine 46220 33890 591433 26310 9242 13699 2797 112381 321352 3823 44845 N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (2M-H)- N-Acetylleucine 546029 264700 2449129 660396 80921 358739 351312 61144 164226 23139 3133046 490753 354712 79176 256267 28008 N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M-H)- N-Acetylleucine 6048187 3689076 20200000 7167196 866542 195639 1948109 4316533 4324084 157387 144419 135430 486633 2827836 934152 378522 4186676 1759587 528530 410754 424068 590330 835083 24800000 6543130 843999 442096 2140037 1936020 1736974 574193 487753 480088 952841 6747146 3037352 720751 5715994 1939192 N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M-H)- N-Acetylphenylalanine 5516406 603511 16500000 1850265 506076 613621 4541181 954460 96128 62393 50221 152595 2856097 359976 183124 3984139 437129 202096 159758 160363 191903 250384 18400000 1519237 395445 191026 449519 675256 413594 310029 215344 184490 314996 5960924 1222485 354029 5170679 616896 N-ACETYLNEURAMINATE (CAS# 131-48-6); (M-H)- N-Acetylneuraminic acid 1299050 1074908 1560260 870062 875616 364215 244390 1107726 20888 6506 30522 143686 10402 546263 640074 307526 444488 393755 117176 78316 411239 596925 3313 10109 11531 NAD (CAS# 53-84-9); (M-H)- NAD 111942 80206 106084 17264 20947 41519 32901 120646 212975 398239 106403 19657 24091 158473 20392 9195 N-ALPHA-ACETYL-L-ASPARAGINE (CAS# 4033-40-3); (M-H)- N-Acetylasparagine 75813 9504 N-ALPHA-ACETYL-L-LYSINE (CAS# 1946-82-3); (M-H)- N(2)-Acetyllysine 14043 81540 128206 N-AMIDINO-L-ASPARTATE (CAS# 6133-30-8); (M+CL)- Guanidinosuccinic acid 1594 N-AMIDINO-L-ASPARTATE (CAS# 6133-30-8); (M+CL)+[-H2O] Guanidinosuccinic acid 575647 N-BENZYLOXYCARBONYLGLYCINE (CAS# 1138-80-3); (2M-H)- N-Benzyloxycarbonylglycine 1213 3245 N-BOC-D-GLUCOSAMINE (CAS# 75251-80-8); (M+CL)- Glucosamine 2895 N-BOC-D-GLUCOSAMINE (CAS# 75251-80-8); (M-H)- Glucosamine 250877 325629 N-BOC-D-GLUCOSAMINE (CAS# 75251-80-8); (M+HCOO)- Glucosamine 1064 1797 NERVONIC ACID (CAS# 506-37-6); (M-H)- Nervonic acid 3603 1993 4506 3934 7014 3340 1849 3269 2531 1116 2633 3931 NICOTINATE (CAS# 59-67-6); (M-H)- Nicotinic acid 90723 58917 101706 45859 149208 122855 125240 175913 95410 211802 266922 152756 93290 2180 171888 135846 235123 130455 71079 130578 152277 85575 148751 121508 214925 25295 173272 264209 112392 151478 NICOTINIC ACID MONONUCLEOTIDE (CAS# ); (M-H)- Nicotinic acid mononucleotide 42003 2011 8840 N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M-H)- N-Methyl-D-aspartic acid 1319960 1429626 493366 1699595 449221 187429 1629203 122700 174832 98772 81954 693862 719682 916651 118515 1573526 211963 460194 1116371 42323 124023 36182 N-OLEOYLGLYCINE (CAS# 2601-90-3); (M-H)- N-Oleoyl glycine 2084 7250 7524 35987 3039 1040 NONANOATE (CAS# 112-05-0); (M-H)- Pelargonic acid 1179 NORLEUCINE (CAS# 327-57-1); (M-H)- Norleucine 7502764 8912637 11300000 12100000 6765045 2776400 10000000 7337943 8725474 1594538 1839421 1784760 2464811 3326538 2682308 3987615 3215218 2710071 7885970 2667991 8918588 9476387 14900000 12900000 9770699 10300000 12700000 10700000 10400000 3554532 3440344 3323649 3705408 724938 5296459 453046 4281734 4392239 OLEIC ACID (CAS# 112-80-1); (M-H)- Oleic acid 898703 1657297 363208 702216 355042 22383 1127632 543452 939710 26379 61391 825907 60807 41543 432916 44803 864765 64076 129942 538551 124504 644195 614674 283021 659307 69017 30040 315282 412927 421682 26907 29980 82782 9182 16296 52692 9936 11875 12193 OMEGA-HYDROXYDODECANOIC ACID (CAS# 505-95-3); (M-H)- 12-Hydroxy lauric acid 1537 2896 5976 8035 2797 2387 1239 1941 1050 2044 1635 1294 1746 1751 1335 1680 4896 1523 4681 3110 2152 1663 2844 4511 1771 1641 2594 2922 1742 O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (2M-H)+ DL-O-Phosphoserine 1406 OPHTHALMIC ACID (CAS# 495-27-2); (M-H)- Ophthalmic acid 17621 29262 121246 39556 40053 90549 163291 45871 69002 152409 53383 289224 29699 70410 OROTATE (CAS# 65-86-1); (M-H)- Orotic acid 14433 8492 52156 O-SUCCINYL-L-HOMOSERINE (CAS# 1492-23-5); (M-H)- o-Succinylhomoserine 2787 20534 74691 478584 293268 OXALATE (CAS# 144-62-7); (M-H)- Oxalic acid 9555 11669 29092 38016 40012 31379 8259 45040 97440 41943 118706 19827 11225 OXALOACETATE (CAS# 328-42-7); (M-H)-[-H2O] Oxaloacetic acid 203049 184967 208960 133215 157300 146449 140162 164907 146570 132452 77339 183652 111765 114351 100854 88828 OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M-2H)-2 Oxidized glutathione 39762 26993 5105 OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M-H)- Oxidized glutathione 3637 15536 3487 2480178 1624617 1680893 2340385 4568643 4041040 21284 19625 10652 4108284 3827665 3833811 4277661 OXOMALONATE (CAS# 473-90-5); (M-H)- Mesoxalic acid 70575 75634 34964 14811 27173 27216 58934 51366 50049 25615 3295 18259 61427 3909 12255 6899 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (CAS# 120595-80-4); (M-H)- p-Acetamidophenylglucuronide 7676 4214 19741 PALATINOSE (CAS# 343336-76-5); (M+CL)- Palatinose 789348 341481 198313 1358943 345917 477411 2816900 2600213 2686671 1700612 164922 1211183 481847 810266 1792434 1429315 1946752 1322537 1479084 1640597 1070192 PALATINOSE (CAS# 343336-76-5); (M+HCOO)- Palatinose 21685 2044 3835 22367 24149 69051 82619 97915 70654 65814 25817 3216 PALMITATE (CAS# 57-10-3); (M-H)- Palmitic acid 182833 146021 151656 175179 302271 189202 401291 340970 133982 186826 185705 646438 461996 377564 768848 407603 287859 284364 285152 321724 265501 398554 288635 203806 250741 296305 292459 207983 161626 184647 198884 178243 186259 232280 153267 417019 191891 230725 158959 PALMITOLEIC ACID (CAS# 373-49-9); (M-H)- Palmitoleic acid 61056 100980 6727 37725 96658 3817 251859 13188 16542 3729 2163 110896 13544 8176 26781 13596 29191 5181 9225 50008 11294 5758 17923 2517 12639 15678 7541 14033 2032 3835 1896 6936 2499 6824 2479 3159 PANTOTHENATE (CAS# 79-83-4); (M+CL)- Pantothenic acid 5113 9306 5466 8436 111975 99929 102456 105327 84469 87883 100856 52504 157385 133449 128244 2652 2225 3269 7183 140871 128148 114955 130779 180427 165209 96062 188865 154405 PANTOTHENATE (CAS# 79-83-4); (M-H)- Pantothenic acid 447945 484247 506575 543926 422116 290472 462031 641947 446976 1781968 2375574 2148260 2560776 2316705 1903090 2312547 1831025 2851150 3558888 408232 3253379 584890 560993 846808 759110 464931 635335 590441 668213 620838 3870751 3629466 3496070 3909213 4216734 4157522 2931255 4528501 3786718 PARAXANTHINE (CAS# 611-59-6); (M-H)- Paraxanthine 2276 1917 2159 2177 PENICILLAMINE (CAS# 52-67-5); (2M-H)+[-H2] Penicillamine 9447 PENTANOATE (CAS# 109-52-4); (M+HCOO)- Valeric acid 348977 432430 498731 112457 308172 150747 535055 354903 381425 288145 292288 270554 458522 473694 332235 326459 398681 427320 394691 433163 470999 455476 669964 541399 470924 442045 687634 549215 501285 503239 493949 479285 711612 771506 694070 594087 PHENOL (CAS# 108-95-2); (M-H)- Phenol 1261 1146 PHENYL ACETATE (CAS# 122-79-2); (M+HCOO)- Phenyl acetate 21473 22565 50440 38251 14580 7223 42827 28222 70388 184086 61877 12557 14955 36220 25181 22707 PHENYLALANINE (CAS# 63-91-2); (M-H)- Phenylalanine 2581558 3940157 653706 6796396 3074049 6551320 1414737 970821 1114850 5225136 5914249 5331410 7662592 8509658 6337945 6856417 9952692 8258556 10200000 4908867 8885540 5192890 4594644 4886840 5200531 753538 5018957 6436458 5201624 5262806 9772368 9867751 9089183 11700000 12500000 12500000 12600000 4764820 PHENYLPYRUVATE (CAS# 156-06-9); (M-H)- Phenylpyruvic acid 20457 61520 17533 14502 33361 8647 60959 80301 10495 113097 PHOSPHOCREATINE (CAS# 67-07-2); (M-H)- Phosphocreatine 2452 PHOSPHOENOLPYRUVATE (CAS# 138-08-9); (M-H)- Phosphoenolpyruvic acid 56398 99023 74790 18361 88840 49897 59999 1760 PHYTANATE (CAS# 14721-66-5); (M-H)- Phytanic acid 29550 1084 14599 3018 10250 3658 46618 16674 5024 30415 1467 2676 1885 3054 4003 3761 4230 3466 3453 3435 1311 1461 1231 2483 2439 1702 1390 1427 PICOLINIC ACID (CAS# 98-98-6); (M-H)- Picolinic acid 92942 101248 37151 129125 49613 122916 175370 95410 205758 193375 130242 135825 171217 120974 218164 121101 70649 134782 182890 138092 148038 136369 199173 25295 173125 226345 120646 PINITOL (CAS# 10284-63-6); (M+CL)- Pinitol 17213 PROCOLLAGEN 5-HYDROXY-L-LYSINE (CAS# 1190-94-9); (M-H)- 6353 10964 13529 1668 6593 5021 7742 3378 1553 5470 4576 4939 9145 8920 36269 19546 7774 8444 12161 13162 11558 3580 2477 PROPENOATE (CAS# 79-10-7); (M-H)- Acrylic acid 16325 14210 12490 31381 47882 136244 5316 21415 153122 17886 37497 466794 324206 15940 4178 154656 162522 123954 1306 83627 94703 84481 76917 67220 79458 PROSTAGLANDIN E2 (CAS# 363-24-6); (M+CL)- PGE2 6536 9743 2629 4321 7146 8077 7569 14626 21775 13314 7655 7080 PTERIN (CAS# 2236-60-4); (M-H)- Pterin 20402 23489 29711 16621 18744 16527 41350 26449 6737 8056 41761 13688 10521 8860 16390 31844 28280 25831 22881 21434 PURINE (CAS# 120-73-0); (M-H)- Purine 36726 122051 PYRIDOXAL PHOSPHATE (CAS# 853645-22-4); (M-H)- Pyridoxal 5'-phosphate 6968 855048 PYRUVATE (CAS# 127-17-3); (M-H)- Pyruvic acid 64469 9423 66206 69789 10131 13770 58168 63820 69809 194493 99011 73621 72347 79574 330271 63088 361922 8110 5746 74815 2190 1700 15472 9922 92638 255192 62386 181367 343821 432304 377039 441027 QUINATE (CAS# 77-95-2); (M-H)- Quinic acid 1383 1003 RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+CL)- MG 14:0 17738 7072 2238 3450 2512 RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+HCOO)- MG 14:0 9795 18476 10947 45241 5468 25779 15134 2383 3365 16725 9452 3630 6443 RAFFINOSE (CAS# 512-69-6); (M+CL)- Raffinose 75273 168076 125504 65339 236465 438113 477170 198775 270717 259413 22313 33298 22608 123283 93150 RAFFINOSE (CAS# 512-69-6); (M+HCOO)- Raffinose 5086 6308 16793 15361 9003 RETINOATE (CAS# 302-79-4); (M-H)- Retinoic acid 2455 1043 1760 6132 5400 3900 8831 3343 4368 RIBITOL (CAS# 488-81-3); (M+CL)- Ribitol 3323 4840 488979 591771 163226 RIBOFLAVIN (CAS# 83-88-5); (2M-H)- Riboflavin 26076 4020 RIBOFLAVIN (CAS# 83-88-5); (M+CL)- Riboflavin 114895 96567 57844 136993 52042 161310 12286 19808 100877 77597 43352 RIBOFLAVIN (CAS# 83-88-5); (M-H)- Riboflavin 83862 394222 221128 80234 76104 962017 54063 82331 348412 56699 106670 138164 124249 141004 124510 RIBOFLAVIN (CAS# 83-88-5); (M+HCOO)- Riboflavin 62604 86490 376242 229175 85154 84602 982332 59289 88551 353046 55541 116635 144954 41629 146441 17694 30949 31558 132182 73764 141013 130736 65933 RIBOSE 5-PHOSPHATE (CAS# 4300-28-1); (M-H)- Ribose 5-phosphate 120485 159944 7140 2172 74687 1346 3235 16544 34802 1712 RIBOSE (CAS# 50-69-1); (M+CL)- Ribose 90745 148255 50852 207614 9337 211490 237359 250229 66401 144789 132029 150093 148845 130876 (S)-2-AMINO-3-(3-HYDOXY-4-OXO-4H-PYRIDIN-1-YL)PROPANOATE OR L-MIMOSINE (CAS# 500-44-7); (M-H)- Mimosine 2830 1180 1316 3398 4290 2186 1578 5450 (S)-3-METHYL-2-OXOPENTANOATE (CAS# 1460-34-0); (M-H)- 3-Methyl-2-oxovaleric acid 93972 65965 24971 107676 139016 225506 865372 37501 27441 65354 55710 50547 44343 2969432 S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M+CL)- S-Adenosylhomocysteine 3470 S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M-H)- S-Adenosylhomocysteine 10824 10850 31247 SALICYLATE (CAS# 69-72-7); (M-H)- Salicylic acid 53593 72396 118541 67012 43968 58109 106209 73643 46756 63056 56320 97510 72056 54382 106898 84350 94528 158999 19126 123985 25491 21813 58404 50609 32530 25161 27234 30338 24948 139609 142391 136624 187468 146236 150990 182758 122035 SALICYLURIC ACID (CAS# 487-54-7); (M-H)- Salicyluric acid 1066 1660 (-)-SALSOLINOL (CAS# 27740-96-1); (M+CL)- Salsolinol 22186 (S)-DIHYDROOROTATE (CAS# 5988-19-2); (M-H)- 4,5-Dihydroorotic acid 29044 1914 2806 23103 SEBACIC ACID (CAS# 111-20-6); (M-H)- Sebacic acid 23747 25521 19392 22385 14779 7448 18664 14856 20223 11906 9890 12962 14773 12693 10019 8262 12693 10507 14581 12261 7976 16747 14502 35601 27935 20367 13284 16198 22675 25650 14099 11356 12056 12634 10864 10300 12167 12558 13370 SERINE (CAS# 56-45-1); (M-H)- Serine 24814 23691 36615 12293 11128 44048 7241 18226 15251 5111 4969 7385 1942 1536 3920 2729 6620 29876 7680 34349 31419 28456 8968 13404 45724 17334 22757 19327 5488 10536 8307 SHIKIMATE (CAS# 138-59-0); (M-H)- Shikimic acid 61736 3182 38411 SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+CL)- sn-Glycero-3-phosphocholine 67566 80625 1601 SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+HCOO)- sn-Glycero-3-phosphocholine 10690 50877 2809 48631 21670 9656 SORBITOL (CAS# 50-70-4); (M+CL)- Sorbitol 27458 STACHYOSE (CAS# 54261-98-2); (M+CL)- Stachyose 19479 47359 62972 47916 13819 127579 43832 157372 136123 20222 35973 53076 6224 26219 5968 5907 STACHYOSE (CAS# 54261-98-2); (M-H)- Stachyose 6970 9239 1023 2141 16763 STACHYOSE (CAS# 54261-98-2); (M+HCOO)- Stachyose 3594 1244 2768 4594 3662 7449 6396 5415 6666 STEARATE (CAS# 57-11-4); (M-H)- Stearic acid 555421 955445 245600 236848 718231 242046 4442129 491966 406433 135048 142880 313083 279467 333040 441091 338972 581113 367531 223680 217797 234045 328807 324984 157340 297923 424660 269878 201508 182753 239607 144488 125988 127357 164721 174054 297219 157608 228566 169373 SUBERIC ACID (CAS# 505-48-6); (M-H)- Suberic acid 27360 17729 24008 16513 24742 10640 28145 21745 19949 20494 19753 27827 24471 28351 21609 18070 21855 17345 23983 10178 14435 13916 15320 25164 18775 25719 13388 15258 13469 17505 19366 12614 19337 14177 18339 14929 19588 22870 25209 SUCCINATE (CAS# 110-15-6); (M-H)- Succinic acid 2433311 2155221 2156387 2215099 2052724 1493824 1140778 1873643 2093056 3561519 3305113 1221027 1492173 1115348 1173403 901854 1278546 1407783 1598833 2310354 1447585 2025081 2000524 1836445 1980953 2137060 2298516 2426377 1995209 2039650 4238032 3491600 1667218 1811057 1465706 1322140 2141505 1374199 SUCROSE (CAS# 57-50-1); (M+CL)- Sucrose 796325 341481 198313 1358943 348396 477411 2816900 2600213 2686671 1700612 164922 1211183 481847 810266 1792434 1435270 1946752 1322537 1479084 1640597 1070192 SUCROSE (CAS# 57-50-1); (M+HCOO)- Sucrose 21685 2044 5075 22367 24149 69051 82619 97915 70654 65814 25817 3216 TARTARIC ACID (CAS# 87-69-4); (M-H)- Tartaric acid 55572 TAURINE (CAS# 107-35-7); (M-H)- Taurine 6140 5725 7122 4116 2653 3916 4104 3327 5018 3659 4057 4453 2662 3989 6737 THEOPHYLLINE (CAS# 58-55-9); (M-H)- Theophylline 4268 1917 1728 2177 THREONINE (CAS# 72-19-5); (M+HCOO)-[-H2O] Threonine 1323959 1435004 1704603 81777 187429 1637648 122700 174832 665104 722373 921118 125210 1589374 211963 463705 1123292 42323 124023 36182 THROMBOXANE B2 (CAS# 54397-85-2); (M-H)- TXB2 22276 32908 16116 38025 16700 25353 10615 21745 83932 78321 92511 28908 54414 81206 15724 81219 63530 27919 THROMBOXANE B2 (CAS# 54397-85-2); (M-H)-[-H2O] TXB2 1002 THYMIDINE 5^-MONOPHOSPHATE (CAS# 365-07-1); (M-H)- TMP 107682 THYMIDINE (CAS# 50-89-5); (M+CL)- Thymidine 23415 134168 290672 32091 22623 19487 10420 46284 213825 229244 THYMIDINE (CAS# 50-89-5); (M-H)- Thymidine 113988 82867 119442 67860 63145 24322 51244 57253 76834 38823 81094 185253 12015 404427 85657 370251 122217 111957 34951 29459 70526 83272 60883 30247 198610 THYMIDINE (CAS# 50-89-5); (M+HCOO)- Thymidine 1933039 1872050 1926368 4593408 195701 102520 166845 2020612 2379596 124927 277320 644423 573436 706604 525418 992151 766114 1237632 1615612 194232 208597 94981 1311268 1068099 300139 THYMINE (CAS# 65-71-4); (M-H)- Thymine 178001 92091 45651 158830 127728 149926 147663 201017 126097 114683 224645 184751 185392 166076 THYROTROPIN RELEASING HORMONE (CAS# 24305-27-9); (M-H)- Thyrotropin releasing hormone 36458 THYROXINE (CAS# 51-48-9); (M-H)- Thyroxine 2505 4008 3445 1852 3167 1543 2667 3374 2210 1956 1089 TRANS-ACONITATE (CAS# 4023-65-8); (M-H)- trans-Aconitic acid 363141 237491 225585 393620 930468 772229 1044764 433012 364878 115486 227283 382758 431852 684790 390967 365321 253800 311482 1785315 2895178 2623809 538660 550874 547780 640244 530964 TRANS-VACCENIC ACID (CAS# 693-72-1); (M-H)- trans-Vaccenic acid 898703 1657297 363208 702216 355042 22383 1127632 543452 939710 26379 61391 825907 60807 41543 432916 44803 864765 64076 129942 538551 124504 644195 614674 283021 659307 69017 30040 315282 412927 421682 26907 29980 82782 9182 16275 52692 9936 11875 12193 TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)- 1,2,3-Propanetricarboxylic acid 18750 32038 8577 385927 28748 149753 189567 51774 82651 302222 13594 7677 25956 484287 25045 25140 267888 TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)-[-H2O] 1,2,3-Propanetricarboxylic acid 75900 92433 88224 14894 21811 22194 85742 TRICOSANOIC ACID (CAS# 2433-96-7); (M-H)- Tricosylic acid 2016 2324 2830 2096 1599 TRIDECANOIC ACID (CAS# 638-53-9); (M-H)- Tridecylic acid 12351 8978 3857 4098 11828 43827 3193 6380 2538 29087 12148 2972 29121 5234 4531 4388 6191 3928 TRYPTOPHAN (CAS# 73-22-3); (2M-H)- Tryptophan 519884 328896 289844 678093 578490 371609 566884 438576 531692 536775 478390 562948 741755 649524 731872 724948 697426 784873 560965 TRYPTOPHAN (CAS# 73-22-3); (M-H)- Tryptophan 3264199 4312296 1518492 3300493 4175523 2511430 5439442 2535842 4456745 3409537 4461218 3813478 4521550 3689912 961949 6147178 4814767 5576992 3595603 4263556 1372518 3035517 4487210 5450880 5338719 3219321 3531121 5742978 5695911 5514419 6079770 4792357 TYROSINE (CAS# 60-18-4); (M-H)- Tyrosine 750790 805750 1213763 1082467 645786 1521961 1777361 230673 909921 254315 295902 503946 553327 277858 246629 358322 92879 265636 301188 430671 276638 927563 1089575 1685847 953371 708495 588625 2119398 1244036 796819 279990 287366 411180 964460 235597 85205 UDP-GALACTOSE (CAS# 2956-16-3); (M-H)- UDP-galactose 120582 UDP-GLUCOSE (CAS# 133-89-1); (M-H)- UDP-glucose 120582 UDP-N-ACETYL-D-GALACTOSAMINE (CAS# ); (M-H)- UDP-N-acetylgalactosamine 12717 10283 10987 UDP-N-ACETYL-D-GALACTOSAMINE (CAS# ); (M-H)+[-H2O] UDP-N-acetylgalactosamine 1447 UDP-N-ACETYL-D-GLUCOSAMINE (CAS# 528-04-1); (M-H)- UDP-N-acetylglucosamine 155137 180116 URACIL 5-CARBOXYLATE (CAS# 23945-44-0); (M-H)- Uracil-5-carboxylic acid 57073 52156 URACIL (CAS# 66-22-8); (M-H)- Uracil 1725 694392 URATE (CAS# 69-93-2); (M-H)- Uric acid 9302 62008 37164 62601 1494 37843 82758 34586 73043 65996 87754 71045 91507 72868 33225 34862 15599 76201 URIDINE-5-MONOPHOSPHATE (CAS# 58-97-9); (M-H)- UMP 412153 490683 395748 809351 359760 426611 177179 406530 278595 186323 671789 232591 246895 321344 1129481 325683 2246832 69550 2163845 657413 679715 1210082 820721 756012 433041 1197365 746949 744014 2312511 1909356 440551 331509 362613 423780 URIDINE (CAS# 58-96-8); (M+CL)- Uridine 195697 471647 172837 33909 121346 211138 159851 343528 323493 URIDINE (CAS# 58-96-8); (M-H)- Uridine 550421 472274 286541 451896 742881 691408 201339 252250 848489 184793 442755 295012 193850 770468 222515 711699 818695 664125 196446 181254 1059702 893077 891699 204394 157225 UROCANATE (CAS# 104-98-3); (M-H)- Urocanic acid 44646 22647 9531 43871 8178 15848 6585 62717 21976 8935 7656 7091 15947 2054 43995 25400 29053 43678 2977 4269 53815 28429 4139 URSODIOL (CAS# 128-13-2); (M-H)- Ursodeoxycholic acid 160687 83235 76299 77362 99008 37994 76134 93799 66192 66926 108000 59169 69684 84243 74786 65542 51902 99083 51611 82396 102809 99576 103765 93134 94697 103433 90109 94585 59389 50514 59835 51128 56817 62630 45911 64218 60611 URSODIOL (CAS# 128-13-2); (M+HCOO)- Ursodeoxycholic acid 4605 5265 1815 8421 3548 4304 12202 11249 8100 13911 2050 4894 4055 2096 1533 2320 3762 4103 3602 4524 3113 VALINE (CAS# 72-18-4); (M-H)- Valine 761862 1027743 1110178 642841 318357 680957 595359 191484 210595 195512 316389 353022 341158 279258 273666 627247 324659 691168 1511584 521551 628164 776332 419403 165832 226335 315448 354137 428445 431678 XANTHINE (CAS# 69-89-6); (M-H)- Xanthine 724417 930593 1133299 1200379 2926519 522893 3274957 1745174 842763 1330804 1170498 1315221 3398538 2944975 3423 1218930 1804662 815572 789040 734598 833158 865033 1310260 1128894 28712 852656 4295231 969916 1022214 1326362 1000649 1291009 3286901 2547558 2226272 1781652 XANTHOSINE 5^-PHOSPHATE (CAS# 523-98-8); (M-H)- XMP 6786 XANTHOSINE (CAS# 146-80-5); (M-H)- Xanthosine 277843 625839 204871 82948 2286526 72985 198784 874889 4096091 85682 203560 192286 230313 670679 74119 310305 640235 102894 110306 98008 153511 206812 79106 196273 9363 211177 68599 94591 31508 104479 132348 114685 147190 XYLOSE (CAS# 58-86-6); (M+HCOO)- Xylose 194188 96217 195197 129669 180611 141799 78625 106351 28138 97356 68742 44379 79995 ZEATIN [ISTD] (CAS# 13114-27-7); (M+CL)- trans-Zeatin 89693 59228 83578 22227 90858 208351 81953 95594 53774 644234 597306 643078 333341 567127 564853 372772 570431 340728 185595 17143 224139 21861 20881 15134 22617 22574 26384 143923 195667 166789 111251 129390 51467 89979 200600 78744 ZEATIN [ISTD] (CAS# 13114-27-7); (M-H)- trans-Zeatin 499384 396305 504699 293735 517750 445893 455487 486347 404844 2303223 2033700 2303942 896566 1807423 1705542 930031 1350344 871827 602556 150870 621380 165757 173285 219690 191885 163491 157314 192734 171981 199635 509236 639821 574110 517189 521281 385439 439648 684148 473244