|
| Name | m/z | rt (s) | Adduct | Description | Inchikey |
|
| M787T108 | 786.5989258 | 107.95 | (M+H)+ | 1,2-Dioleoyl-sn-glycero-3-phosphatidylcholine | SNKAWJBJQDLSFF-NVKMUCNASA-N |
| M127T286 | 127.0374405 | 286.359 | (M+H)+ | 1,3,5-Benzenetriol | QCDYQQDYXPDABM-UHFFFAOYSA-N |
| M295T37_2 | 295.2242494 | 37.285 | (M+Na)+ | 16-Hydroxy hexadecanoic acid | QOHPSSZLXKNRIP-UHFFFAOYSA-N |
| M102T282 | 102.0542526 | 282.309 | (M+H)+ | 1-Aminocyclopropanecarboxylic acid | PAJPWUMXBYXFCZ-UHFFFAOYSA-N |
| M193T203 | 193.0848282 | 203.474 | (M+CH3COO+2H)+ | 1-Indanone | IHMQOBPGHZFGLC-UHFFFAOYSA-N |
| M522T182_2 | 522.3543806 | 181.995 | (M+H)+ | 1-Oleoyl-sn-glycero-3-phosphocholine | YAMUFBLWGFFICM-PTGWMXDISA-N |
| M454T198_2 | 454.2930393 | 198.334 | (M+H)+ | 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine | YVYMBNSKXOXSKW-HXUWFJFHSA-N |
| M313T150 | 313.2723127 | 150.278 | (M+H−H2O)+ | 1-Palmitoylglycerol | QHZLMUACJMDIAE-UHFFFAOYSA-N |
| M496T191_2 | 496.339664 | 191.335 | (M+H)+ | 1-Palmitoyl-sn-glycero-3-phosphocholine | ASWBNKHCZGQVJV-HSZRJFAPSA-N |
| M524T187_2 | 524.3698134 | 187.365 | (M+H)+ | 1-Stearoyl-2-hydroxy-sn-glycero-3-phosphocholine | IHNKQIMGVNPMTC-UHFFFAOYSA-N |
| M482T194 | 482.3221438 | 193.995 | (M+H)+ | 1-Stearoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine | BBYWOYAFBUOUFP-JOCHJYFZSA-N |
| M341T160 | 341.3030714 | 160.087 | (M+H−H2O)+ | 1-Stearoyl-rac-glycerol | VBICKXHEKHSIBG-UHFFFAOYSA-N |
| M70T310_2 | 70.06513209 | 309.757 | (M+H−2H2O)+ | 2-Amino-2-methyl-1,3-propanediol | UXFQFBNBSPQBJW-UHFFFAOYSA-N |
| M151T8 | 151.0949437 | 8.418 | (M+CH3COO+2H)+ | 2-Ethoxyethanol | XZDUGACICAWSKQ-UHFFFAOYSA-N |
| M152T198 | 152.0558511 | 197.634 | (M+H)+ | 2-Hydroxyadenine | DRAVOWXCEBXPTN-UHFFFAOYSA-N |
| M298T197 | 298.1130365 | 196.884 | (M+H)+ | 2-Methylguanosine | SLEHROROQDYRAW-KQYNXXCUSA-N |
| M325T415 | 325.11161 | 415.121 | (M+H−H2O)+ | 3.Alpha.-mannobiose | QIGJYVCQYDKYDW-UHFFFAOYSA-N |
| M102T68_2 | 102.0535141 | 67.663 | (M+NH4)+ | 3-Butynoic acid | LWNHDEQKHFRYMD-UHFFFAOYSA-N |
| M146T374 | 146.116097 | 373.753 | M+ | (3-Carboxypropyl)trimethylammonium cation | |
| M300T45 | 300.2886281 | 44.744 | (M+H)+ | 3-Ketosphinganine | KBUNOSOGGAARKZ-KRWDZBQOSA-N |
| M138T184 | 138.0540965 | 184.035 | (M+H)+ | 4-Aminobenzoate | ALYNCZNDIQEVRV-UHFFFAOYSA-M |
| M104T285 | 104.0695112 | 285.049 | (M+H)+ | 4-Aminobutyric acid | BTCSSZJGUNDROE-UHFFFAOYSA-N |
| M146T356 | 146.0911306 | 356.165 | (M+H)+ | 4-Guanidinobutyric acid | TUHVEAJXIMEOSA-UHFFFAOYSA-N |
| M87T407 | 87.04320855 | 406.551 | (M+H)+ | 4-Hydroxybutanoic acid lactone | YEJRWHAVMIAJKC-UHFFFAOYSA-N |
| M147T297 | 147.042935 | 297.358 | (M+H−H2O)+ | 4-Hydroxycinnamic acid | NGSWKAQJJWESNS-ZZXKWVIFSA-N |
| M184T46 | 184.0596548 | 46.174 | (M+H)+ | 4-Pyridoxic acid | HXACOUQIXZGNBF-UHFFFAOYSA-N |
| M170T247_2 | 170.0802161 | 247.001 | (M+H)+ | 6-Hydroxydopamine | DIVDFFZHCJEHGG-UHFFFAOYSA-N |
| M282T96 | 282.1697336 | 96.361 | (M+NH4)+ | Abscisic acid (cis, trans) | JLIDBLDQVAYHNE-QHFMCZIYSA-N |
| M810T429 | 810.1311067 | 428.76 | (M+H)+ | Acetyl coenzyme A (Acetyl-CoA) | ZSLZBFCDCINBPY-ZSJPKINUSA-N |
| M136T167 | 136.0610335 | 166.906 | (M+H)+ | Adenine | GFFGJBXGBJISGV-UHFFFAOYSA-N |
| M268T170 | 268.1045728 | 170.386 | (M+H)+ | Adenosine | OIRDTQYFTABQOQ-KQYNXXCUSA-N |
| M330T361 | 330.0580254 | 361.274 | (M+H)+ | Adenosine 2′,3′-cyclic monophosphate | KMYWVDDIPVNLME-UHFFFAOYSA-N |
| M243T474 | 243.0251281 | 474.287 | (M+H−H2O)+ | alpha-D-Glucose 1-phosphate | HXXFSFRBOHSIMQ-VFUOTHLCSA-N |
| M296T36 | 296.2566095 | 35.955 | (M+NH4)+ | alpha-Linolenic acid | DTOSIQBPPRVQHS-PDBXOOCHSA-N |
| M138T357 | 138.0541369 | 356.894 | (M+H)+ | Anthranilic acid (Vitamin L1) | RWZYAGGXGHYGMB-UHFFFAOYSA-N |
| M245T229 | 245.1473991 | 229.032 | M+ | Arg-Ala | WVRUNFYJIHNFKD-WDSKDSINSA-N |
| M350T182 | 350.2050038 | 181.995 | (M+CH3CN+H)+ | Bestatin | XGDFITZJGKUSDK-UDYGKFQRSA-N |
| M130T106 | 130.0846404 | 106.02 | (M+H)+ | .beta.-Homoproline | ADSALMJPJUKESW-RXMQYKEDSA-N |
| M118T556 | 118.0847563 | 555.7875 | (M+H)+ | Betaine | KWIUHFFTVRNATP-UHFFFAOYSA-N |
| M335T463 | 335.0624921 | 462.787 | M+ | beta-Nicotinamide D-ribonucleotide | DAYLJWODMCOQEW-TURQNECASA-N |
| M583T234 | 583.2525148 | 233.772 | (M+H)+ | Biliverdin | RCNSAJSGRJSBKK-NSQVQWHSSA-N |
| M291T42 | 291.0849661 | 41.954 | (M+H)+ | (+)-Catechin | PFTAWBLQPZVEMU-DZGCQCFKSA-N |
| M104T353 | 104.1056977 | 353.254 | M+ | Choline | OEYIOHPDSNJKLS-UHFFFAOYSA-N |
| M192T374 | 192.0866954 | 374.423 | (M+CH3COO+2H)+ | cis-4-Hydroxy-D-proline | PMMYEEVYMWASQN-QWWZWVQMSA-N |
| M175T493 | 175.0228574 | 492.956 | (M+H)+ | cis-Aconitate | GTZCVFVGUGFEME-IWQZZHSRSA-N |
| M210T478 | 210.059606 | 477.617 | (M+NH4)+ | Citrate | KRKNYBCHXYNGOX-UHFFFAOYSA-K |
| M449T261 | 449.1045143 | 260.54 | M+ | Cyanidin 3-glucoside cation | RKWHWFONKJEUEF-GQUPQBGVSA-O |
| M160T380_2 | 160.133592 | 380.373 | (M+CH3COO+2H)+ | Cyclohexylamine | PAFZNILMFXTMIY-UHFFFAOYSA-N |
| M244T239 | 244.0910047 | 238.752 | (M+H)+ | Cytidine | UHDGCWIWMRVCDJ-XVFCMESISA-N |
| M404T480 | 404.0201169 | 479.586 | (M+H)+ | Cytidine 5′-diphosphate (CDP) | ZWIADYZPOWUWEW-XVFCMESISA-N |
| M112T252_2 | 112.0491632 | 252.261 | (M+H)+ | Cytosine | OPTASPLRGRRNAP-UHFFFAOYSA-N |
| M161T109 | 161.090403 | 109.22 | (M+H)+ | D-Alanyl-D-alanine (D-Ala-D-Ala) | BYXHQQCXAJARLQ-HSUXUTPPSA-N |
| M134T261 | 134.0438816 | 260.54 | (M+H)+ | D-Aspartic acid | CKLJMWTZIZZHCS-UWTATZPHSA-N |
| M323T500 | 322.9913052 | 500.465 | (M+H−H2O)+ | D-Fructose 1,6-bisphosphate | RNBGYGVWRKECFJ-ZXXMMSQZSA-N |
| M261T459 | 261.0351507 | 459.0025 | (M+H)+ | D-Glucose 6-phosphate | VFRROHXSMXFLSN-SLPGGIOYSA-N |
| M609T201 | 609.1795129 | 200.514 | (M+H)+ | Diosmin | GZSOSUNBTXMUFQ-YFAPSIMESA-N |
| M162T372 | 162.0752579 | 371.764 | (M+H)+ | DL-2-Aminoadipic acid | OYIFNHCXNCRBQI-UHFFFAOYSA-N |
| M188T256 | 188.0714014 | 255.721 | (M+H−H2O)+ | DL-Indole-3-lactic acid | XGILAAMKEQUXLS-UHFFFAOYSA-N |
| M198T259 | 198.096718 | 259.121 | (M+NH4)+ | D-Mannose | WQZGKKKJIJFFOK-QTVWNMPRSA-N |
| M136T216 | 136.0773049 | 215.793 | (M+H−H2O)+ | Dopamine | VYFYYTLLBUKUHU-UHFFFAOYSA-N |
| M130T539 | 130.0859092 | 539.054 | (M+H)+ | D-Pipecolinic acid | HXEACLLIILLPRG-RXMQYKEDSA-N |
| M116T358 | 116.0698598 | 358.344 | (M+H)+ | D-Proline | ONIBWKKTOPOVIA-SCSAIBSYSA-N |
| M459T176 | 459.0895832 | 175.616 | (M+H)+ | Epigallocatechin gallate | WMBWREPUVVBILR-WIYYLYMNSA-N |
| M145T414 | 145.0484017 | 414.431 | (M+Na)+ | Erythritol | UNXHWFMMPAWVPI-ZXZARUISSA-N |
| M786T400 | 786.1631491 | 400.471 | (M+H)+ | Flavin adenine dinucleotide (FAD) | VWWQXMAJTJZDQX-UYBVJOGSSA-N |
| M308T493 | 308.088006 | 492.956 | (M+H)+ | Glutathione | RWSXRVCMGQZWBV-WDSKDSINSA-N |
| M613T509 | 613.1550342 | 508.945 | (M+H)+ | Glutathione disulfide | YPZRWBKMTBYPTK-BJDJZHNGSA-N |
| M258T349 | 258.1160825 | 348.935 | M+ | Glycerophosphocholine | SUHOQUVVVLNYQR-MRVPVSSYSA-N |
| M284T261 | 284.0985394 | 261.221 | (M+H)+ | Guanosine | NYHBQMYGNKIUIF-UUOKFMHZSA-N |
| M285T394 | 285.1188498 | 394.072 | (M+H)+ | His-Glu | VHOLZZKNEBBHTH-YUMQZZPRSA-N |
| M269T295 | 269.1599267 | 294.778 | (M+H)+ | His-Ile | IDXZDKMBEXLFMB-UHFFFAOYSA-N |
| M132T435 | 132.0643176 | 434.71 | (M+H)+ | Hydroxyproline | PMMYEEVYMWASQN-DMTCNVIQSA-N |
| M465T264 | 465.0986109 | 264 | (M+H)+ | Hyperoside | OVSQVDMCBVZWGM-DTGCRPNFSA-N |
| M513T151 | 513.2627198 | 150.957 | (2M+Na)+ | Ile-Asn | HZYHBDVRCBDJJV-UHFFFAOYSA-N |
| M261T292 | 261.1428887 | 291.558 | (M+H)+ | Ile-Glu | KTGFOCFYOZQVRJ-ZKWXMUAHSA-N |
| M189T265 | 189.1221063 | 265.32 | (M+H)+ | Ile-Gly | UCGDDTHMMVWVMV-FSPLSTOPSA-N |
| M245T103 | 245.1918811 | 102.681 | (M+H)+ | Ile-Ile | BCVIOZZGJNOEQS-XKNYDFJKSA-N |
| M263T189 | 263.1417649 | 188.675 | (M+H)+ | Ile-Met | TUYOFUHICRWDGA-CIUDSAMLSA-N |
| M229T247 | 229.1532714 | 247.001 | (M+H)+ | Ile-Pro | BBIXOODYWPFNDT-CIUDSAMLSA-N |
| M118T256_2 | 118.0639514 | 255.721 | (M+H)+ | Indole | SIKJAQJRHWYJAI-UHFFFAOYSA-N |
| M221T295 | 221.0900328 | 295.418 | (M+NH4)+ | Indole-3-pyruvic acid | RSTKLPZEZYGQPY-UHFFFAOYSA-N |
| M170T256 | 170.0585649 | 255.721 | (M+H−H2O)+ | Indoleacrylic acid | SWYBZVHYBMBHJS-UHFFFAOYSA-N |
| M409T33_2 | 409.3808315 | 32.625 | (M+H−H2O)+ | Lanosterol | CAHGCLMLTWQZNJ-BQNIITSRSA-N |
| M174T248_2 | 174.1120928 | 248.491 | M+ | L-Arginine | ODKSFYDXXFIFQN-BYPYZUCNSA-N |
| M133T444 | 133.0595501 | 444.4585 | (M+H)+ | L-Asparagine | DCXYFEDJOCDNAF-REOHCLBHSA-N |
| M134T464 | 134.0435111 | 464.208 | (M+H)+ | L-Aspartate | CKLJMWTZIZZHCS-REOHCLBHSA-N |
| M162T393 | 162.1105883 | 393.362 | (M+H)+ | L-Carnitine | PHIQHXFUZVPYII-ZCFIWIBFSA-N |
| M203T96 | 203.1406329 | 96.361 | (M+H)+ | Leu-Ala | HSQGMTRYSIHDAC-BQBZGAKWSA-N |
| M260T286 | 260.1595396 | 286.359 | (M+H)+ | Leu-Gln | JYOAXOMPIXKMKK-YUMQZZPRSA-N |
| M245T185 | 245.185141 | 185.325 | (M+H)+ | Leu-Leu | LCPYQJIKPJDLLB-UWVGGRQHSA-N |
| M260T263 | 260.1949277 | 263.31 | (M+H)+ | Leu-Lys | OTXBNHIUIHNGAO-UWVGGRQHSA-N |
| M279T173 | 279.1691237 | 172.966 | (M+H)+ | Leu-Phe | KFKWRHQBZQICHA-STQMWFEESA-N |
| M219T268 | 219.1325735 | 267.92 | (M+H)+ | Leu-Ser | XGDCYUQSFDQISZ-BQBZGAKWSA-N |
| M233T56 | 233.1488733 | 55.943 | (M+H)+ | Leu-Thr | LRKCBIUDWAXNEG-CSMHCCOUSA-N |
| M318T184 | 318.1801535 | 184.035 | (M+H)+ | Leu-Trp | BQVUABVGYYSDCJ-ZFWWWQNUSA-N |
| M231T198 | 231.1702781 | 198.334 | (M+H)+ | Leu-Val | MDSUKZSLOATHMH-IUCAKERBSA-N |
| M148T459 | 148.0592457 | 459.278 | (M+H)+ | L-Glutamate | WHUUTDBJXJRKMK-VKHMYHEASA-N |
| M156T397 | 156.0756208 | 396.872 | (M+H)+ | L-Histidine | HNDVDQJCIGZPNO-YFKPBYRVSA-N |
| M118T50 | 118.029661 | 49.824 | (M+H−H2O)+ | L-Homocysteine | FFFHZYDWPBMWHY-VKHMYHEASA-N |
| M298T76 | 298.2716847 | 76.072 | (M+NH4)+ | Linoleic acid | OYHQOLUKZRVURQ-HZJYTTRNSA-N |
| M132T261 | 132.1010124 | 261.221 | (M+H)+ | L-Leucine | ROHFNLRQFUQHCH-YFKPBYRVSA-N |
| M150T285 | 150.056382 | 285.049 | (M+H)+ | L-Methionine | FFEARJCKVFRZRR-BYPYZUCNSA-N |
| M166T277 | 166.0831806 | 277.349 | (M+H)+ | L-Phenylalanine | COLNVLDHVKWLRT-QMMMGPOBSA-N |
| M130T295 | 130.0846047 | 294.778 | (M+H)+ | L-Pipecolic acid | HXEACLLIILLPRG-YFKPBYRVSA-N |
| M147T286 | 147.0752091 | 285.699 | (M+NH4)+ | L-Pyroglutamic acid | ODHCTXKNWHHXJC-VKHMYHEASA-N |
| M259T456 | 259.1278766 | 455.868 | (M+H−H2O)+ | L-Saccharopine | ZDGJAHTZVHVLOT-YUMQZZPRSA-N |
| M120T408 | 120.0641743 | 407.851 | (M+H)+ | L-Threonine | AYFVYJQAPQTCCC-GBXIJSLDSA-N |
| M351T189 | 351.1311706 | 189.375 | (M+CH3CN+Na)+ | Lycorine | ZOERACVSGIQXBP-CANOEZFNSA-N |
| M307T264 | 307.1667248 | 264 | (M+CH3CN+Na)+ | Lys-Pro | AIXUQKMMBQJZCU-IUCAKERBSA-N |
| M846T506 | 846.3031535 | 506.415 | (M+NH4)+ | Maltopentaose | BADXJDLPQWRZFL-NZYQVXNASA-N |
| M522T427 | 522.2006691 | 426.51 | (M+NH4)+ | Maltotriose | HNKASWRMLBJLKJ-HNNWOXMSSA-N |
| M221T48 | 221.0944979 | 47.654 | (M+H)+ | Met-Ala | JHKXZYLNVJRAAJ-WDSKDSINSA-N |
| M277T407_2 | 277.1488765 | 406.551 | M+ | Met-Lys | IMTUWVJPCQPJEE-IUCAKERBSA-N |
| M337T190 | 337.2718782 | 190.025 | (M+H−H2O)+ | MG (18 : 2(9Z,12Z)/0 : 0/0 : 0)[rac] | WECGLUPZRHILCT-HZJYTTRNSA-N |
| M319T203_2 | 319.0439066 | 202.734 | (M+H)+ | Myricetin | IKMDFBPHZNJCSN-UHFFFAOYSA-N |
| M189T385 | 189.1224279 | 385.052 | (M+H)+ | N6-Acetyl-L-lysine | DTERQYGMUDWYAZ-ZETCQYMHSA-N |
| M282T291 | 282.1169803 | 290.908 | (M+H)+ | N6-Methyladenosine | VQAYFKKCNSOZKM-IOSLPCCCSA-N |
| M189T562 | 189.1598982 | 562.3865 | (M+H)+ | N6,N6,N6-Trimethyl-L-lysine | MXNRLFUSFKVQSK-QMMMGPOBSA-N |
| M188T401 | 188.1748166 | 401.221 | (M+H)+ | N8-Acetylspermidine | FONIWJIDLJEJTL-UHFFFAOYSA-N |
| M203T543 | 203.1490301 | 542.6335 | (M+H)+ | NG,NG-Dimethyl-L-arginine (ADMA) | SYLNVYJOPZWPJI-ILKKLZGPSA-N |
| M123T64 | 123.0544031 | 64.073 | (M+H)+ | Nicotinamide | DFPAKSUCGFBDDF-UHFFFAOYSA-N |
| M744T492 | 744.0772818 | 492.226 | (M+H)+ | Nicotinamide adenine dinucleotide phosphate (NADP) | XJLXINKUBYWONI-NNYOXOHSSA-L |
| M124T385 | 124.0376678 | 385.052 | (M+H)+ | Nicotinate | PVNIIMVLHYAWGP-UHFFFAOYSA-M |
| M110T55 | 110.0593247 | 55.193 | (M+H)+ | Nicotinyl | MVQVNTPHUGQQHK-UHFFFAOYSA-N |
| M247T35 | 247.241756 | 34.645 | (M+H−2H2O)+ | Oleic acid | ZQPPMHVWECSIRJ-OLLJCFGNSA-N |
| M279T68_2 | 279.136174 | 67.663 | (M+H)+ | Pantetheine | ZNXZGRMVNNHPCA-VIFPVBQESA-N |
| M220T277_3 | 220.1175406 | 276.659 | (M+H)+ | Pantothenate | GQTHJBOWLPZUOI-FJXQXJEOSA-M |
| M757T121 | 756.5539728 | 120.689 | (M+Na)+ | PC (16 : 0/16 : 0) | KILNVBDSWZSGLL-KXQOOQHDSA-N |
| M237T297 | 237.128132 | 296.718 | (M+H)+ | Phe-Ala | MIDZLCFIAINOQN-WPRPVWTQSA-N |
| M294T263 | 294.1428086 | 262.61 | (M+H)+ | Phe-Gln | KLAONOISLHWJEE-QWRGUYRKSA-N |
| M303T181 | 303.1387042 | 181.326 | (M+H)+ | Phe-His | OHUXOEXBXPZKPT-STQMWFEESA-N |
| M137T292 | 137.0582761 | 291.558 | (M+H)+ | Phenylacetic acid | WLJVXDMOQOGPHL-UHFFFAOYSA-N |
| M313T88 | 313.159347 | 87.751 | (M+H)+ | Phe-Phe | GKZIWHRNKRBEOH-HOTGVXAUSA-N |
| M267T213 | 267.1322735 | 212.993 | (M+H)+ | Phe-Thr | NYQBYASWHVRESG-MIMYLULJSA-N |
| M352T189_2 | 352.1710986 | 188.675 | (M+H)+ | Phe-Trp | JMCOUWKXLXDERB-WMZOPIPTSA-N |
| M184T545 | 184.0720253 | 544.917 | (M+H)+ | Phosphorylcholine | YHHSONZFOIEMCP-UHFFFAOYSA-N |
| M318T149 | 318.2998121 | 148.978 | (M+H)+ | Phytosphingosine | AERBNCYCJBRYDG-KSZLIROESA-N |
| M187T359 | 187.1068128 | 359.044 | (M+H)+ | Pro-Ala | FELJDCNGZFDUNR-WDSKDSINSA-N |
| M579T269 | 579.1452665 | 269.24 | (M+H)+ | Procyanidin B2 | XFZJEEAOWLFHDH-NFJBMHMQSA-N |
| M245T386 | 245.1124492 | 386.413 | (M+H)+ | Pro-Glu | QLROSWPKSBORFJ-BQBZGAKWSA-N |
| M150T94 | 150.0534145 | 94.301 | (M+H−H2O)+ | Pyridoxal (Vitamin B6) | NGVDGCNFYWLIFO-UHFFFAOYSA-N |
| M170T152 | 170.0805554 | 152.317 | (M+H)+ | Pyridoxine | LXNHXLLTXMVWPM-UHFFFAOYSA-N |
| M303T179 | 303.0488019 | 179.131 | (M+H)+ | Quercetin | REFJWTPEDVJJIY-UHFFFAOYSA-N |
| M317T157 | 317.0638016 | 156.587 | (M+H)+ | Quercetin 3′-methyl ether | WEPBGSIAWZTEJR-UHFFFAOYSA-N |
| M449T157 | 449.1060127 | 156.587 | (M+H)+ | Quercitrin | OXGUCUVFOIWWQJ-HQBVPOQASA-N |
| M193T268 | 193.0687226 | 267.92 | (M+H)+ | Quinate | AAWZDTNXLSGCEK-LNVDRNJUSA-N |
| M522T465 | 522.2004096 | 464.897 | (M+NH4)+ | Raffinose | MUPFEKGTMRGPLJ-ZQSKZDJDSA-N |
| M298T99 | 298.096902 | 99.211 | (M+H)+ | S-Methyl-5′-thioadenosine | WUUGFSXJNOTRMR-IOSLPCCCSA-N |
| M216T393 | 216.0626181 | 392.642 | (M+H)+ | sn-Glycerol 3-phosphoethanolamine | SLKDGVPOSSLUAI-PGUFJCEWSA-N |
| M302T41 | 302.3031789 | 40.585 | (M+H)+ | Sphinganine | OTKJDMGTUTTYMP-ZWKOTPCHSA-N |
| M684T510 | 684.2540314 | 510.205 | (M+NH4)+ | Stachyose | UQZIYBXSHAGNOE-XNSRJBNMSA-N |
| M360T638 | 360.1477882 | 638.124 | (M+NH4)+ | Sucrose | CZMRCDWAGMRECN-UGDNZRGBSA-N |
| M305T218 | 305.0650308 | 218.423 | (M+H)+ | (+-)-Taxifolin | CXQWRCVTCMQVQX-LSDHHAIUSA-N |
| M265T247 | 265.1135071 | 247.001 | M+ | Thiamine | JZRWCGZRTZMZEH-UHFFFAOYSA-N |
| M759T182 | 758.5642603 | 181.995 | (M+Na)+ | Thioetheramide-PC | GUTOVRMLPRGBNS-UHFFFAOYSA-N |
| M235T423 | 235.0913282 | 423.46 | (M+H)+ | Thr-Asp | IOWJRKAVLALBQB-IWGUZYHVSA-N |
| M225T128 | 225.0747524 | 127.789 | (M+CH3COO+2H)+ | trans-3-Coumaric acid | KKSDGJDHHZEWEP-SNAWJCMRSA-N |
| M114T345 | 114.0533519 | 344.975 | (M+H−H2O)+ | trans-4-Hydroxy-L-proline | PMMYEEVYMWASQN-DMTCNVIQSA-N |
| M195T128 | 195.0640504 | 128.439 | (M+H)+ | trans-Ferulic acid | KSEBMYQBYZTDHS-HWKANZROSA-N |
| M265T35 | 265.2506952 | 34.645 | (M+H−H2O)+ | trans-Vaccenic acid | UWHZIFQPPBDJPM-BQYQJAHWSA-N |
| M213T417 | 213.121983 | 417.17 | (M+CH3CN+Na)+ | Triethanolamine | GSEJCLTVZPLZKY-UHFFFAOYSA-N |
| M253T252 | 253.1169612 | 251.531 | (M+H)+ | Tyr-Ala | NLKUJNGEGZDXGO-XVKPBYJWSA-N |
| M138T244 | 138.0901305 | 243.911 | (M+H)+ | Tyramine | DZGWFCGJZKJUFP-UHFFFAOYSA-N |
| M283T279 | 283.1226401 | 278.739 | (M+H)+ | Tyr-Thr | MFEVVAXTBZELLL-UHFFFAOYSA-N |
| M584T449 | 584.0867724 | 448.918 | (M+NH4)+ | UDP-D-Galactose | HSCJRCZFDFQWRP-LNYDKVEPSA-N |
| M425T33_2 | 425.3731394 | 32.625 | (M+H−H2O)+ | Uvaol | XUARCIYIVXVTAE-ZAPOICBTSA-N |
| M189T96_2 | 189.1231719 | 95.651 | (M+H)+ | Val-Ala | HSRXSKHRSXRCFC-WDSKDSINSA-N |
| M247T370 | 247.1279565 | 369.783 | (M+H)+ | Val-Glu | UPJONISHZRADBH-XPUUQOCRSA-N |
| M265T272 | 265.1555874 | 271.98 | (M+H)+ | Val-Phe | GJNDXQBALKCYSZ-RYUDHWBXSA-N |
| M260T76 | 260.1589293 | 76.072 | (M+CH3CN+H)+ | Val-Thr | GVRKWABULJAONN-VQVTYTSYSA-N |
| M165T148 | 165.0184514 | 148.378 | (M−H)− | 1,2-Benzenedicarboxylic acid | XNGIFLGASWRNHJ-UHFFFAOYSA-N |
| M671T178 | 671.462351 | 177.646 | (M−H)− | 1-Palmitoyl-2-linoleoyl-sn-glycero-3-phosphate | YQMUIZXKIKXZHD-UMKNCJEQSA-N |
| M748T37 | 747.5155779 | 37.235 | (M−H)− | 1-Palmitoyl-2-oleoyl-phosphatidylglycerol | PAZGBAOHGQRCBP-DDDNOICHSA-N |
| M153T249 | 153.0183535 | 249.082 | (M−H)− | 2,3-Dihydroxybenzoic acid | GLDQAMYCGOIJDV-UHFFFAOYSA-N |
| M243T126 | 243.0245474 | 126.099 | (M−H)− | 2-Deoxy-D-glucose 6-phosphate | UQJFZAAGZAYVKZ-CERMHHMHSA-N |
| M193T182 | 193.0715163 | 182.446 | (M+CH3COO)− | 2′-Deoxy-D-ribose | ASJSAQIRZKANQN-CRCLSJGQSA-N |
| M273T155 | 273.0374996 | 155.228 | (M+CH3COO)− | 2-Deoxyribose 5-phosphate | KKZFLSZAWCYPOC-VPENINKCSA-N |
| M141T398 | 141.0178968 | 397.782 | (M−H2O−H)− | 2-Oxoadipic acid | FGSBNBBHOZHUBO-UHFFFAOYSA-N |
| M171T249 | 171.0290613 | 249.082 | (M−H)− | 3-Dehydroshikimic acid | SLWWJZMPHJJOPH-PHDIDXHHSA-N |
| M225T295 | 225.0876832 | 294.749 | (M+K−2H)− | 3-Hydroxycapric acid | FYSSBMZUBSBFJL-UHFFFAOYSA-N |
| M373T227 | 373.1847516 | 226.923 | (M+K−2H)− | 5(S)-HpETE | JNUUNUQHXIOFDA-JGKLHWIESA-N |
| M263T95 | 263.1279804 | 95.471 | (M−H)− | (+)-Abscisic acid | JLIDBLDQVAYHNE-YKALOCIXSA-N |
| M426T462 | 426.020217 | 462.218 | (M−H)− | Adenosine 5′-diphosphate (ADP) | XTWYTFMLZFPYCI-KQYNXXCUSA-N |
| M558T426 | 558.0611793 | 426.21 | (M−H)− | ADP-ribose | SRNWOUGRCWSEMX-KEOHHSTQSA-N |
| M515T158 | 515.2975562 | 158.038 | (M−H)− | Adynerin | BYZQVAOKDQTHHP-QFUJVLJYSA-N |
| M277T45 | 277.2153721 | 45.075 | (M−H)− | All cis-(6,9,12)-Linolenic acid | VZCCETWTMQHEPK-QNEBEIHSSA-N |
| M179T257 | 179.0562544 | 256.881 | (M−H)− | alpha-D-Glucose | WQZGKKKJIJFFOK-DVKNGEFBSA-N |
| M331T158 | 331.1020108 | 158.038 | (M+CH3COO)− | Arbutin | BJRNKVDFDLYUGJ-RMPHRYRLSA-N |
| M144T23 | 144.044448 | 23.436 | (M+NH4−2H)− | Barbituric acid | HNYOPLTXPVRDBG-UHFFFAOYSA-N |
| M401T250_1 | 401.1387353 | 249.812 | (M+CH3COO)− | Cellobiose | GUBGYTABKSRVRQ-QRZGKKJRSA-N |
| M465T27 | 465.3029207 | 26.806 | (M−H)− | Cholesteryl sulfate | BHYOQNUELFTYRT-DPAQBDIFSA-N |
| M253T46 | 253.2154284 | 45.735 | (M−H)− | cis-9-Palmitoleic acid | SECPZKHBENQXJG-FPLPWBNLSA-N |
| M129T455 | 129.0189355 | 455.148 | (M−H)− | Citraconic acid | HNEGQIOMVPPMNR-IHWYPQMZSA-N |
| M359T304 | 359.1174188 | 303.588 | (2M−H)− | D-Allose | BZVNQJMWJJOFFB-FGTMMUONSA-N |
| M207T73 | 207.0502776 | 73.023 | (M+CH3COO)− | D-Arabinono-1,4-lactone | MYRODPRKOYUJTI-JJYYJPOSSA-N |
| M487T273 | 487.1759595 | 273.32 | (2M−H)− | D-Biotin | XGTGBTVIPQNPMG-ROCTVOAFSA-N |
| M347T60 | 347.0241224 | 60.184 | (2M−H)− | Dehydroascorbic acid (Oxidized vitamin C) | SBJKKFFYIZUCET-JLAZNSOCSA-N |
| M359T259_2 | 359.1170934 | 259.401 | (2M−H)− | D-Fructose | LKDRXBCSQODPBY-VRPWFDPXSA-N |
| M191T286 | 191.0187151 | 285.599 | (M−H2O−H)− | D-Galactarate | DSLZVSRJTYRBFB-DUHBMQHGSA-N |
| M193T392 | 193.0341903 | 391.853 | (M−H)− | D-Galacturonic acid | AEMOLEFTQBMNLQ-YMDCURPLSA-N |
| M195T443 | 195.0498835 | 442.9195 | (M−H)− | D-gluconate | RGHNJXZEOKUKBD-SQOUGZDYSA-M |
| M237T248 | 237.0603697 | 247.702 | (M+CH3COO)− | D-Glucono-1,5-lactone | PHOQVHQSTUBQQK-SQOUGZDYSA-N |
| M175T249 | 175.0238724 | 249.082 | (M−H)− | D-Glucuronolactone | UYUXSRADSPPKRZ-SKNVOMKLSA-N |
| M113T377 | 113.0358489 | 377.003 | (M−H)− | Dihydrouracil | OIVLITBTBDPEFK-UHFFFAOYSA-N |
| M71T258 | 71.01381752 | 258.151 | (M−H2O−H)− | Dihydroxyacetone | RXKJFZQQPQGTFL-UHFFFAOYSA-N |
| M209T215 | 209.0656764 | 215.159 | (M+CH3COO)− | D-Lyxose | SRBFZHDQGSBBOR-AGQMPKSLSA-N |
| M223T514 | 223.0790504 | 513.885 | (M+CH3COO)− | D-Quinovose | SHZGCJCMOBCMKK-GASJEMHNSA-N |
| M149T157 | 149.0444752 | 156.617 | (M−H)− | D-Ribose | SRBFZHDQGSBBOR-SOOFDHNKSA-N |
| M159T434 | 159.0101313 | 433.59 | (M+K−2H)− | D-Threitol | UNXHWFMMPAWVPI-QWWZWVQMSA-N |
| M221T353 | 221.0655515 | 352.835 | (M−H)− | Ethyl glucuronide | IWJBVMJWSPZNJH-UQGZVRACSA-N |
| M401T412 | 401.127448 | 411.741 | (M+CH3COO)− | Galactinol | VCWMRQDBPZKXKG-ZNVDUFQESA-N |
| M195T379 | 195.0503617 | 378.953 | (M−H)− | Galactonic acid | RGHNJXZEOKUKBD-MGCNEYSASA-N |
| M165T429 | 165.0399132 | 428.88 | (M+CH3COO)− | Glyceric acid | RBNPOMFGQQGHHO-UHFFFAOYSA-N |
| M187T376 | 187.0234439 | 376.374 | (M−H2O−H)− | Homocitrate | XKJVEVRQMLKSMO-SSDOTTSWSA-N |
| M167T124 | 167.034665 | 124.15 | (M−H)− | Homogentisic acid | IGMNYECMUMZDDF-UHFFFAOYSA-N |
| M364T507 | 364.0528857 | 506.845 | (M−H)− | Indapamide | NDDAHWYSQHTHNT-UHFFFAOYSA-N |
| M383T453 | 383.0441996 | 453.319 | (2M−H)− | Isocitrate | ODBLHEXUDAPZAU-UHFFFAOYSA-N |
| M163T224 | 163.0608555 | 224.053 | (M−H)− | L-Fucose | SHZGCJCMOBCMKK-DHVFOXMCSA-N |
| M145T374 | 145.0606406 | 373.834 | (M−H)− | L-Glutamine | ZDXPYRJPNDTMRX-VKHMYHEASA-N |
| M177T140 | 177.0394182 | 140.409 | (M−H)− | L-Gulonic gamma-lactone | SXZYCXMUPBBULW-SKNVOMKLSA-N |
| M409T244 | 409.1689548 | 243.652 | M− | Linustatin | FERSMFQBWVBKQK-CXTTVELOSA-N |
| M133T405 | 133.0148751 | 404.972 | (M−H)− | L-Malic acid | BJEPYKJPYRNKOW-REOHCLBHSA-N |
| M163T251 | 163.0585946 | 251.141 | (M−H)− | L-Rhamnose | SHZGCJCMOBCMKK-JFNONXLTSA-N |
| M161T182 | 161.0451717 | 182.446 | (M−H2O−H)− | L-Sorbose | LKDRXBCSQODPBY-AMVSKUEXSA-N |
| M135T355 | 135.0298096 | 354.765 | (M−H)− | L-Threonate | JPIJQSOTBSSVTP-STHAYSLISA-M |
| M114T377 | 114.0189933 | 377.003 | (M−H)− | Maleamic acid | FSQQTNAZHBEJLS-UPHRSURJSA-N |
| M325T335 | 325.1098389 | 334.546 | (M−H2O−H)− | Maltitol | VQHSOMBJVWLPSR-WUJBLJFYSA-N |
| M471T52 | 471.3414816 | 52.344 | (M−H)− | Maslinic Acid | MDZKJHQSJHYOHJ-LLICELPBSA-N |
| M213T178 | 213.0163458 | 178.336 | M− | m-Chlorohippuric acid | ICYUIIJXZHPESK-UHFFFAOYSA-N |
| M117T128 | 117.0188608 | 127.7095 | (M−H)− | Methylmalonic acid | ZIYVHBGGAOATLY-UHFFFAOYSA-N |
| M207T223 | 207.0863285 | 222.643 | (M+CH3COO)− | Mevalonic acid | KJTLQQUUPVSXIM-ZCFIWIBFSA-N |
| M179T394 | 179.0556848 | 394.442 | (M−H)− | myo-Inositol | CDAISMWEOUEBRE-UHFFFAOYSA-N |
| M211T282 | 211.071326 | 281.72 | (M+CH3COO)− | N1-Methyl-2-pyridone-5-carboxamide | JLQSXXWTCJPCBC-UHFFFAOYSA-N |
| M301T44 | 301.0576135 | 43.755 | M− | N-Acetyl-D-Glucosamine 6-Phosphate | BRGMHAYQAZFZDJ-RTRLPJTCSA-N |
| M442T352 | 442.1528631 | 351.575 | (M+CH3COO)− | N-Acetyl-D-lactosamine | KFEUJDWYNGMDBV-RPHKZZMBSA-N |
| M190T291 | 190.0508256 | 290.789 | (M−H)− | N-Acetyl-DL-methionine | XUYPXLNMDZIRQH-UHFFFAOYSA-N |
| M164T68 | 164.0350457 | 67.533 | (M−H)− | N-Formylanthranilic acid | LLLPDUXGHXIXIW-UHFFFAOYSA-N |
| M823T137 | 823.4487299 | 137.109 | (M−H)− | Nodularin | IXBQSRWSVIBXNC-HSKGSTCASA-N |
| M233T68 | 233.0661615 | 67.533 | (M+Na−2H)− | Perseitol | OXQKEKGBFMQTML-RYRJNEICSA-N |
| M435T144 | 435.1272196 | 143.698 | (M−H)− | Phloridzin | IOUVKUPGCMBWBT-QNDFHXLGSA-N |
| M865T257 | 865.1962754 | 256.881 | (M−H)− | Procyanidin C1 | MOJZMWJRUKIQGL-XILRTYJMSA-N |
| M190T374 | 190.070972 | 374.464 | (M+CH3COO)− | Propionylglycine | WOMAZEJKVZLLFE-UHFFFAOYSA-N |
| M143T147 | 143.034251 | 147.028 | (2M−H)− | Pyruvaldehyde | AIJULSRZWUXGPQ-UHFFFAOYSA-N |
| M383T357 | 383.1182533 | 357.355 | (2M−H)− | Quinic acid | AAWZDTNXLSGCEK-LNVDRNJUSA-N |
| M133T250 | 133.049834 | 250.452 | (M−H2O−H)− | Ribitol | HEBKCHPVOIAQTA-NGQZWQHPSA-N |
| M147T457 | 147.0294963 | 456.978 | (M−H)− | (S)-2-Hydroxyglutarate | HWXBTNAVRSUOJR-VKHMYHEASA-N |
| M137T293 | 137.0235166 | 293.459 | (M−H)− | Salicylic acid | YGSDEFSMJLZEOE-UHFFFAOYSA-N |
| M173T186 | 173.0437859 | 185.746 | (M−H)− | Shikimate | JXOHGGNKMLTUBP-HSUXUTPPSA-N |
| M283T9 | 283.2624045 | 8.921 | (M−H)− | Stearic acid | QIQXTHQIDYTFRH-UHFFFAOYSA-N |
| M117T388 | 117.019444 | 387.943 | (M−H)− | Succinate | KDYFGRWQOYBRFD-UHFFFAOYSA-L |
| M343T88 | 343.0679782 | 88.292 | (M−H)− | Thiamine monophosphate | HZSAJDVWZRBGIF-UHFFFAOYSA-O |
| M606T437 | 606.073559 | 436.96 | (M−H)− | UDP-N-Acetylglucosamine | LFTYTUAZOPRMMI-CFRASDGPSA-N |
| M565T448 | 565.0463944 | 448.239 | (M−H)− | Uridine diphosphate glucose (UDP-D-glucose) | HSCJRCZFDFQWRP-JZMIEXBBSA-N |
| M276T458 | 276.1539123 | 458.063 | (M+H)+ | .gamma.-L-Glu-.epsilon.-L-Lys | JPKNLFVGUZRHOB-SFYZADRCSA-N |
| M550T178 | 550.3821504 | 178.051 | M+ | 1-O-(cis-9-Octadecenyl)-2-O-acetyl-sn-glycero-3-phosphocholine | ZBOQHUSCQCEBGK-UHFFFAOYSA-O |
| M295T68_2 | 295.2249385 | 67.988 | (M+Na)+ | 16-Hydroxypalmitic acid | UGAGPNKCDRTDHP-UHFFFAOYSA-N |
| M195T129 | 195.0637798 | 128.914 | (M+H)+ | 3-Hydroxy-4-methoxycinnamic acid | QURCVMIEKCOAJU-HWKANZROSA-N |
| M259T492 | 259.0200137 | 491.701 | (M+H−H2O)+ | 6-Phospho-D-gluconate | OVPRPPOVAXRCED-WVZVXSGGSA-N |
| M217T340 | 217.1463693 | 339.92 | M+ | Ala-Lys | QXRNAOYBCYVZCD-BQBZGAKWSA-N |
| M209T297 | 209.1161676 | 296.663 | (M+CH3COO+2H)+ | Anethole | NEPQOSMFDZLYOO-UHFFFAOYSA-N |
| M449T208 | 449.1044771 | 207.899 | (M+H)+ | Astragalin | JPUKWEQWGBDDQB-QSOFNFLRSA-N |
| M278T459 | 278.0617148 | 458.753 | (M+NH4)+ | D-Mannose-6-phosphate | OBHLNVXMRZXIII-MVNLRXSJSA-M |
| M70T393 | 70.06432841 | 393.287 | (M+H−2H2O)+ | Diethanolamine | ZBCBWPMODOFKDW-UHFFFAOYSA-N |
| M330T74 | 330.2617644 | 73.837 | M+ | Eicosapentaenoic Acid ethyl ester | SSQPWTVBQMWLSZ-AAQCHOMXSA-N |
| M338T34_2 | 338.3405989 | 34.34 | (M+H)+ | Erucamide | UAUDZVJPLUQNMU-KTKRTIGZSA-N |
| M227T428 | 227.0626666 | 427.945 | (M+Na)+ | Gly-Glu | IEFJWDNGDZAYNZ-BYPYZUCNSA-N |
| M247T367 | 247.1273668 | 367.039 | (M+H)+ | Ile-Asp | WKXVAXOSIPTXEC-UHFFFAOYSA-N |
| M274T257 | 274.1759142 | 256.816 | (M+CH3CN+H)+ | Ile-Thr | DRCKHKZYDLJYFQ-UHFFFAOYSA-N |
| M85T73 | 85.06402465 | 73.087 | (M+H−H2O)+ | Isovaleric acid | GWYFCOCPABKNJV-UHFFFAOYSA-N |
| M378T304 | 378.1584614 | 304.053 | (2M+NH4)+ | L-(-)Sorbose | BEZJAQLKYOEUBD-ARFHVFGLSA-N |
| M102T49 | 102.0538519 | 49.009 | (M+H)+ | L-.alpha.-Amino-.gamma.-butyrolactone | QJPWUUJVYOJNMH-GSVOUGTGSA-N |
| M129T225 | 129.100622 | 225.148 | (M +H−H2O)+ | L-Lysine | KDXKERNSBIXSRK-YFKPBYRVSA-N |
| M288T348 | 288.200496 | 347.67 | (M+H)+ | Leu-Arg | SENJXOPIZNYLHU-IUCAKERBSA-N |
| M243T62 | 243.0869941 | 62.088 | (M+H)+ | Lumichrome | ZJTJUVIJVLLGSP-UHFFFAOYSA-N |
| M262T454 | 262.1410424 | 453.538 | (M+H)+ | Lys-Asp | CIOWSLJGLSUOME-BQBZGAKWSA-N |
| M297T177 | 297.1246426 | 176.731 | (M+H)+ | Met-Phe | HGCNKOLVKRAVHD-RYUDHWBXSA-N |
| M249T396 | 249.1425708 | 396.157 | (M+CH3CN+H)+ | Miglitol | IBAQFPQHRJAVAV-ULAWRXDQSA-N |
| M206T73 | 206.1375505 | 73.087 | M+ | Monoethylglycinexylidide (MEGX) | WRMRXPASUROZGT-UHFFFAOYSA-N |
| M176T459 | 176.0900628 | 459.463 | (M+H)+ | N-Carboxyethyl-.gamma.-aminobutyric acid | SRGQUICKDUQCKO-UHFFFAOYSA-N |
| M175T363 | 175.1069418 | 363.139 | (M+H)+ | N2-Acetyl-L-ornithine | JRLGPAXAGHMNOL-LURJTMIESA-N |
| M265T221 | 265.1622388 | 220.888 | M+ | Oxprenolol | CEMAWMOMDPGJMB-UHFFFAOYSA-N |
| M295T347 | 295.1278752 | 346.95 | (M+H)+ | Phe-Glu | JXWLMUIXUXLIJR-QWRGUYRKSA-N |
| M253T238 | 253.117338 | 237.677 | (M+H)+ | Phe-Ser | ROHDXJUFQVRDAV-UWVGGRQHSA-N |
| M215T205 | 215.13818 | 205.039 | (M+H)+ | Pro-Val | AWJGUZSYVIVZGP-UHFFFAOYSA-N |
| M399T551 | 399.1432851 | 550.987 | (M+H)+ | S-Adenosylmethionine | MEFKEPWMEQBLKI-AIRLBKTGSA-N |
| M235T420 | 235.0918264 | 420.055 | (M+H)+ | Ser-Glu | LAFKUZYWNCHOHT-UHFFFAOYSA-N |
| M502T320 | 502.2065795 | 320.412 | (2M+NH4)+ | Thymidine | UBTJZUKVKGZHAD-UPRLRBBYSA-N |
| M318T184_2 | 318.1798249 | 183.58 | (M+H)+ | Trp-Ile | PITVQFJBUFDJDD-XEGUGMAKSA-N |
| M295T207 | 295.1634377 | 207.189 | (M+H)+ | Tyr-Ile | QJKMCQRFHJRIPU-XDTLVQLUSA-N |
| M231T199 | 231.1694195 | 199.219 | (M+H)+ | Val-Ile | PNVLWFYAPWAQMU-CIUDSAMLSA-N |
| M246T34 | 246.1414554 | 33.68 | (M+CH3CN+H)+ | Val-Ser | STTYIMSDIYISRG-UHFFFAOYSA-N |
| M237T369 | 237.0601184 | 368.639 | (M+CH3COO)− | 2-Dehydro-3-deoxy-D-gluconate | OVPRPPOVAXRCED-WVZVXSGGSA-N |
| M759T74 | 758.5667436 | 74.468 | (M−H)− | 2-Oleoyl-1-palmitoyl-sn-glycero-3-phosphocholine (PC (16 : 0/18 : 1(9Z))) | WTJKGGKOPKCXLL-RYDYYDTQSA-N |
| M161T397 | 161.0444239 | 396.508 | (M−H)− | 3-Hydorxy-3-methylglutaric acid | NPOAOTPXWNWTSH-UHFFFAOYSA-N |
| M99T378 | 99.04487504 | 377.539 | (M−H2O−H)− | 3-Hydroxyisovaleric acid | AXFYFNCPONWUHW-UHFFFAOYSA-N |
| M172T334 | 172.0963852 | 334.071 | (M−H)− | Acetyl-DL-Leucine | WXNXCEHXYPACJF-UHFFFAOYSA-N |
| M346T406 | 346.0522292 | 405.907 | (M−H)− | Adenosine 3′-monophosphate | HAWIDQLWSQBRQS-MCDZGGTQSA-N |
| M346T431 | 346.0526705 | 431.025 | (M−H)− | Adenosine monophosphate (AMP) | UDMBCSSLTHHNCD-KQYNXXCUSA-N |
| M353T396 | 353.0851513 | 395.847 | (M−H)− | Chlorogenic acid | CWVRJTMFETXNAD-JUHZACGLSA-N |
| M147T463 | 147.0290525 | 462.523 | (M−H)− | Citramalic acid | XFTRTWQBIOMVPK-UHFFFAOYSA-N |
| M161T305 | 161.0449936 | 305.073 | (M−H2O−H)− | D-Tagatose | LKDRXBCSQODPBY-OEXCPVAWSA-N |
| M89T94 | 89.02443066 | 93.627 | (M−H)− | DL-lactate | JVTAAEKCZFNVCJ-UHFFFAOYSA-M |
| M199T48_2 | 199.1701096 | 48.22 | (M−H)− | Dodecanoic acid | POULHZVOKOAJMA-UHFFFAOYSA-N |
| M275T399 | 275.0878806 | 399.187 | (M−H)− | gamma-L-Glutamyl-L-glutamic acid | OWQDWQKWSLFFFR-WDSKDSINSA-N |
| M601T32_3 | 601.3605355 | 31.541 | (M−H)− | Garcinol | DTTONLKLWRTCAB-BZSUNBQASA-N |
| M267T217 | 267.0728763 | 217.239 | (M−H)− | Inosine | UGQMRVRMYYASKQ-KQYNXXCUSA-N |
| M209T207 | 209.0654233 | 207.029 | (M+CH3COO)− | L-Arabinose | SRBFZHDQGSBBOR-HWQSCIPKSA-N |
| M174T395 | 174.0399605 | 395.197 | (M−H)− | N-Acetyl-L-aspartic acid | OTCCIMWXFLJLIA-BYPYZUCNSA-N |
| M662T436 | 662.0984624 | 436.395 | (M−H)− | Nicotinamide adenine dinucleotide (NAD) | BAWFJGJZGIEFAR-NNYOXOHSSA-N |
| M339T123 | 339.1951453 | 123.415 | (M−H)− | Norethindrone acetate | IMONTRJLAWHYGT-ZCPXKWAGSA-N |
| M255T44 | 255.2323813 | 43.66 | (M−H)− | Palmitic acid | IPCSVZSSVZVIGE-UHFFFAOYSA-N |
| M163T56 | 163.0389977 | 55.969 | (M−H)− | Phenylpyruvate | BTNMPGBKDVTSJY-UHFFFAOYSA-N |
| M73T393_2 | 73.02972583 | 392.588 | (M−H)− | Propionic acid | XBDQKXXYIPTUBI-UHFFFAOYSA-N |
| M173T143 | 173.0411872 | 143.313 | (M−H)− | Shikimic acid | JXOHGGNKMLTUBP-HSUXUTPPSA-N |
| M341T675 | 341.1065538 | 675.4475 | (M−H)− | Trehalose | HDTRYLNUVZCQOY-LIZSDCNHSA-N |
| M303T163 | 303.0798431 | 162.842 | (M+CH3COO)− | Uridine | DRTQHJPVMGBUCF-XVFCMESISA-N |
| M167T48 | 167.0346289 | 48.22 | (M−H)− | Vanillic acid | WKOLLVMJNQIZCI-UHFFFAOYSA-N |
| M468T195 | 468.3062751 | 195.351 | (M+H)+ | 1-Myristoyl-sn-glycero-3-phosphocholine | VXUOFDJKYGDUJI-OAQYLSRUSA-N |
| M210T153 | 210.0745414 | 152.704 | (M+CH3CN+Na)+ | 2,2-Dimethyl Succinic acid | BCUIGUVXRMEZDV-UHFFFAOYSA-N |
| M282T133 | 282.1186045 | 132.585 | (M+H)+ | 2′-O-Methyladenosine | FPUGCISOLXNPPC-UHFFFAOYSA-N |
| M207T128 | 207.0634386 | 127.975 | (M+H−H2O)+ | 3,5-Dimethoxy-4-hydroxycinnamic acid | GFDHKVZSFFTEST-ONEGZZNKSA-N |
| M146T257_2 | 146.0584312 | 256.988 | (M+H−2H2O)+ | DL-O-tyrosine | WRFPVMFCRNYQNR-UHFFFAOYSA-N |
| M261T440 | 261.0350603 | 439.926 | (M−2H+3Na)+ | D-Pinitol | DSCFFEYYQKSRSV-FEPQRWDDSA-N |
| M203T258 | 203.1384339 | 258.347 | (M+H)+ | Ile-Ala | RCFDOSNHHZGBOY-ACZMJKKPSA-N |
| M287T129 | 287.0531181 | 129.315 | (M+H)+ | Kaempferol | IYRMWMYZSQPJKC-UHFFFAOYSA-N |
| M205T256 | 205.0966437 | 256.257 | (M+H)+ | L-Tryptophan | QIVBCDIJIAJPQS-VIFPVBQESA-N |
| M99T181 | 99.0424654 | 181.012 | (M+H−H2O)+ | Methyl acetoacetate | WRQNANDWMGAFTP-UHFFFAOYSA-N |
| M303T230 | 303.0486481 | 229.629 | (M+H)+ | Morin | YXOLAZRVSSWPPT-UHFFFAOYSA-N |
| M222T276_2 | 222.0955499 | 276.476 | (M+H)+ | N-Acetyl-D-glucosamine | OVRNDRQMDRJTHS-RTRLPJTCSA-N |
| M567T232 | 567.1316732 | 231.649 | (2M+Na)+ | Naringenin | FTVWIRXFELQLPI-UHFFFAOYSA-N |
| M152T219 | 152.0690778 | 219.09 | (M+H)+ | N-Methylanthranilic acid | WVMBPWMAQDVZCM-UHFFFAOYSA-N |
| M122T641 | 122.0952721 | 641.345 | (M+H)+ | N,N-Dimethylaniline | JLTDJTHDQAWBAV-UHFFFAOYSA-N |
| M206T73 | 206.1368936 | 72.819 | (M+H)+ | Pantothenol | SNPLKNRPJHDVJA-ZETCQYMHSA-N |
| M297T253 | 297.1195268 | 252.778 | (M+H)+ | Phe-Met | PYOHODCEOHCZBM-RYUDHWBXSA-N |
| M131T272_2 | 131.0519407 | 272.316 | (M+H−2H2O)+ | Phenyllactic acid | NWCHELUCVWSRRS-UHFFFAOYSA-N |
| M248T135 | 248.121078 | 135.195 | (M+NH4)+ | Pro-Asp | GLEOIKLQBZNKJZ-WDSKDSINSA-N |
| M300T149 | 300.2883209 | 148.614 | (M+H)+ | Sphingosine | WWUZIQQURGPMPG-KRWOKUGFSA-N |
| M267T209 | 267.1304837 | 209.1855 | (M+H)+ | Thr-Phe | IQHUITKNHOKGFC-MIMYLULJSA-N |
| M351T275 | 351.1310253 | 275.056 | (M+Na)+ | Tyr-Phe | CGWAPUBOXJWXMS-UHFFFAOYSA-N |
| M304T196 | 304.1647243 | 196.071 | (M+H)+ | Val-Trp | LZDNBBYBDGBADK-KBPBESRZSA-N |
| M469T159 | 469.3363531 | 158.874 | (M−H)− | 11-keto-.beta.-Boswellic acid | YIMHGPSYDOGBPI-IQQSWPBXSA-N |
| M89T83 | 89.02414079 | 82.519 | (M−H)− | 3-Hydroxypropionic acid (beta-lactic acid) | ALRHLSYJTWAHJZ-UHFFFAOYSA-N |
| M175T249 | 175.0239258 | 249.299 | (M−H2O−H)− | D-Glucuronate | AEMOLEFTQBMNLQ-AQKNRBDQSA-N |
| M339T500 | 338.9854391 | 499.873 | (2M−H)− | Dihydroxyacetone phosphate | GNGACRATGGDKBX-UHFFFAOYSA-N |
| M165T123 | 165.0542302 | 123.217 | (M−H)− | DL-3-Phenyllactic acid | VOXXWSYKYCBWHO-UHFFFAOYSA-N |
| M259T317 | 259.0214492 | 316.684 | (M−H)− | Fructose 1-phosphate | RHKKZBWRNHGJEZ-ARQDHWQXSA-N |
| M269T45_2 | 269.2471566 | 45.372 | (M−H)− | Heptadecanoic acid | KEMQGTRYUADPNZ-UHFFFAOYSA-N |
| M204T249_1 | 204.085778 | 248.649 | (M+CH3COO)− | Isobutyrylglycine | DCICDMMXFIELDF-UHFFFAOYSA-N |
| M160T410 | 160.0606898 | 410.448 | (M−H)− | L-2-Aminoadipic acid | OYIFNHCXNCRBQI-BYPYZUCNSA-N |
| M115T426 | 115.0039537 | 425.657 | (M−H)− | Maleic acid | VZCYOOQTPOCHFL-UPHRSURJSA-N |
| M503T416 | 503.158231 | 415.578 | (M−H)− | Melezitose | QWIZNVHXZXRPDR-WSCXOGSTSA-N |
| M129T454 | 129.0188738 | 453.615 | (M−H)− | Mesaconic acid | HNEGQIOMVPPMNR-NSCUHMNNSA-N |
| M433T167 | 433.111225 | 167.194 | (M−H)− | Naringenin-7-O-Glucoside | DLIKSSGEMUFQOK-SFTVRKLSSA-N |
| M455T39 | 455.3528301 | 38.762 | (M−H)− | Oleanolic acid | MIJYXULNPSFWEK-GTOFXWBISA-N |
| M349T8 | 349.2346927 | 7.5065 | (M−H)− | Tetrahydrocorticosterone | RHQQHZQUAMFINJ-DTDWNVJFSA-N |
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