| NAMES | RETENTION INFOS | DISTANCE SCORES | IDs | |||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| N° Spectres | Spectrum | Analyte | Retention Index | RI Discrepancy | Dot product | Euclidean | Jaccard | Hamming | s12 Gower-Legendre | Spectrum id | Metabolite id | Analyte id |
| N° Spectre | Spectrum | Analyte | Retention Index | RI Discrepancy | Dot product | Euclidean | Jaccard | Hamming | s12 Gower-Legendre | Spectrum id | Metabolite id | Analyte id |
| 1 | Proline (2TMS) [A132003-13C-na-3] | Proline (2TMS) | 1297.57886 | 202.421143 | 0.312258 | 0.068525 | 0.609023 | 81 | 0.647123 | 4f27b212-3018-4d19-a296-e27dbc8e1c78 | 480233a9-2a96-47d3-938c-22d1551d8285 | 681552ae-c6f4-457e-b1e9-eed4fa6b52e1 |
| 1 | Homoserine (2TMS) [A137002-ambient-na-1] | Homoserine (2TMS) | 1355.33484 | 144.665192 | 0.346774 | 0.068455 | 0.581081 | 86 | 0.637383 | 7403b5d1-506e-4cbf-9612-27b39492bd11 | 09ec5004-e0f7-4325-b392-59a264daf51f | b8d69363-e1bb-4871-a2f9-26f219e40238 |
| 1 | Ornithine (4TMS) [A182002-13C-na-4] | Ornithine (4TMS) | 1809.853 | 309.853027 | 0.369824 | 0.069988 | 0.768212 | 116 | 0.782042 | 8ba38b73-bcda-4400-8258-759ae5abc31c | f5c0f6ec-f8d8-4852-93a4-d7200245da8c | 29f8ff55-c845-4b79-8c38-01b4fd056fdb |
| 1 | Acetic acid, aminooxy- (3TMS) [A139001-ambient-na-2] | Acetic acid, aminooxy- (3TMS) | 1377.5415 | 122.458443 | 0.372961 | 0.044900 | 0.689189 | 255 | 0.666448 | 8afd6d70-56a4-4ba7-ad1b-dc25ca3fd77f | ab258ba4-8b6e-4939-a773-6152376cfd23 | bdaac56c-7f85-45a2-aebd-0c4bacedc811 |
| 1 | Diethanolamine (2TMS) [A127013-ambient-no-1] | Diethanolamine (2TMS) | 1278.0116 | 221.988419 | 0.373340 | 0.053590 | 0.588461 | 153 | 0.610678 | ea6c0fe1-3529-4eca-aa01-92b1ba887f03 | bfc20619-2edf-4764-8e91-830aa892bd39 | 45cb2787-04eb-4bde-aa0b-c59f549c58f0 |
| 1 | Propane-1,3-diol, 2-amino-2-methyl- (2TMS) [A115004-ambient-na-3] | Propane-1,3-diol, 2-amino-2-methyl- (2TMS) | 1160.93164 | 339.068329 | 0.373663 | 0.044701 | 0.737968 | 276 | 0.719549 | b20ae961-082f-4e20-85ea-f6283cd48a7d | 95e0210b-ccba-4485-9da0-34844ff88e42 | da80e6fa-b54d-4266-bd1b-ea17dd46e490 |
| 1 | Hydroxylamine (3TMS) [A110002-ambient-na-8] | Hydroxylamine (3TMS) | 1104.926 | 395.073975 | 0.381047 | 0.077464 | 0.692913 | 88 | 0.698502 | c64dd1a1-ab06-4abd-a0f4-d837656b3610 | 2ffdcfe4-66e9-4869-8f4d-dc8e410797e7 | 607ffcbe-fba1-46d3-9993-fa3a782435b6 |
| 1 | Porphobilinogen (4TMS) [A243012-ambient-na-2] | Porphobilinogen (4TMS) | 2430.41748 | 930.417542 | 0.385694 | 0.041040 | 0.783843 | 359 | 0.749860 | 88ff8863-d70a-4063-b8d9-c6cd246b0024 | 49e0a216-4ad4-42e3-b491-2a6371927562 | 789a0409-5bb4-441a-abf4-396252956ef2 |
| 1 | Proline [+CO2] (2TMS) [A159001-13C-na-2] | Proline [+CO2] (2TMS) | 1582.7782 | 82.7782 | 0.391917 | 0.078873 | 0.817460 | 103 | 0.792627 | 32808713-5383-4ad0-8890-9995a2ca2fef | 119b0be2-bb31-42fc-b4e4-a552c9b6b5ab | 4417ae4d-8e2a-4f85-8c69-375b2025045a |
| 2 | Citric acid (4TMS) [A182004-ambient-na-2] | Citric acid (4TMS) | 1803.92065 | 303.920715 | 0.019242 | 0.012261 | 0.820312 | 210 | 0.768244 | 1dc2081f-0110-4f84-b61d-09c9fac533c8 | 8f5d336a-442d-434a-9fb0-e400ff74e343 | 5cb91881-3359-4fbb-a8e4-dd2f007f01ba |
| 2 | Isocitric acid (4TMS) [A182003-ambient-na-6] | Isocitric acid (4TMS) | 1805.39966 | 305.399658 | 0.035924 | 0.015659 | 0.529010 | 155 | 0.591812 | a8a27ea9-2e6e-446c-a10d-6d94d36d3525 | 91bde4fe-7872-4f5e-b191-62956199d37c | b3caa3f7-99d7-46d8-b00c-f47fbb38f69f |
| 2 | Aconitic acid, cis- (3TMS) [A176002-ambient-na-14] | Aconitic acid, cis- (3TMS) | 1741.09558 | 241.095535 | 0.084814 | 0.022369 | 0.619469 | 210 | 0.668640 | ba02d0ef-773d-4cec-8567-f099787a7fea | 70398f21-6d08-4f6f-8e72-7ad7efc52a8b | 0255a350-a680-48aa-a8f0-ef6df39159e2 |
| 2 | Malic acid (3TMS) [A149001-ambient-DL--15] | Malic acid (3TMS) | 1479.34 | 20.6600838 | 0.087500 | 0.020535 | 0.631325 | 262 | 0.676620 | b00ddf0c-833c-4088-9e84-9c654a578cd2 | 0c9a2dc0-fea2-4864-b98b-0597cdd0ad06 | 607dbf7c-9714-402b-b03a-2cc96dc5ce02 |
| 2 | Saccharic acid (6TMS) [A201001-ambient-D--12] | Saccharic acid (6TMS) | 2000.79175 | 500.791779 | 0.088982 | 0.024858 | 0.590278 | 170 | 0.633252 | ee809f62-ad32-4c15-95ff-7427fb2354b7 | 52b6ca34-55ed-41a0-be2a-45aabdc4dc81 | c98be9bb-ceb5-4886-aa9d-1f8f274a2cef |
| 2 | Ascorbic acid (4TMS) [A195002-ambient-na-11] | Ascorbic acid (4TMS) | 1937.85938 | 437.8594 | 0.089165 | 0.024422 | 0.729097 | 218 | 0.740943 | c4213c66-f9ed-463f-b668-ef556f0f42a9 | 47a605f0-4187-47a8-b0ce-f9e7da1b0076 | dffea5c8-41af-4927-a8c4-9e270f8f7106 |
| 2 | Quinic acid (5TMS) [A185001-ambient-D--11] | Quinic acid (5TMS) | 1842.69128 | 342.6913 | 0.089320 | 0.024162 | 0.555556 | 170 | 0.615199 | ff97281b-a0e5-4a22-b957-bdbfa556f8f5 | 883de888-ec82-454c-b69c-8b1f9ac6daa9 | 9506c21a-0f1c-4ef9-9cda-2e5c46c1a5dc |
| 2 | Gluconic acid (6TMS) [A200001-ambient-D--6] | Gluconic acid (6TMS) | 1984.52283 | 484.522858 | 0.089429 | 0.024707 | 0.631399 | 185 | 0.665317 | d7f2a622-098a-44a1-8969-7d5b8bd3cedd | 6e52b5fc-5676-4139-977a-4d643eddb159 | 05aee292-e223-48b5-b0b6-da88d117139d |
| 2 | Gluconic acid-6-phosphate (7TMS) [A244001-ambient-D--11] | Gluconic acid-6-phosphate (7TMS) | 2417.34985 | 917.349854 | 0.090072 | 0.025594 | 0.814545 | 224 | 0.791537 | 66135a9e-9a64-4f9a-a712-c4a6a1e39227 | 8bff71fd-2d1e-48a7-ba6d-83cc49d8b9eb | 6d09fc92-ca62-4b66-b9b7-af5c51477b22 |
| 3 | Lactose (1MEOX) (8TMS) BP [A271001-ambient-DL--2] | Lactose (1MEOX) (8TMS) BP | 2686.52515 | 1186.525 | 0.021094 | 0.011518 | 0.581761 | 185 | 0.619375 | 8b91328b-a207-480c-b67f-446ac0a3d191 | 60b85732-763b-4e21-bd67-6163315fd251 | 1fa90c0f-5772-4785-8689-226265322da6 |
| 3 | Melibiose (1MEOX) (8TMS) MP [A287003-ambient-na-9] | Melibiose (1MEOX) (8TMS) MP | 2837.47144 | 1337.47156 | 0.024939 | 0.013025 | 0.840136 | 247 | 0.781254 | 786c99d1-551f-42e2-a395-93517f54918c | e2e92dee-4899-4216-80fc-1b7ffaed163c | 58629c4b-5a0d-4b7c-a104-d9f614c8b7ce |
| 3 | Galactinol (9TMS) [A299002-ambient-na-1] | Galactinol (9TMS) | 2966.287 | 1466.28711 | 0.026409 | 0.012807 | 0.618012 | 199 | 0.647279 | 5bf68895-8abd-45e9-8898-0512338980ae | f4a11f81-7a3f-42c1-880f-d585b690c87b | 996989cd-4161-4d87-948f-3e152ac4d4b0 |
| 3 | Cellobiose, D- (1MEOX) (8TMS) BP [A272006-ambient-DL--7] | Cellobiose, D- (1MEOX) (8TMS) BP | 2711.29443 | 1211.29443 | 0.027813 | 0.011308 | 0.395402 | 172 | 0.485583 | 54e3591c-a406-4b56-8fbf-ac6837d1c02c | 75e7da6f-2b17-4fb0-a5d1-65db9ce697ef | a2bb5687-45c6-4aaa-b791-9f319610e7f1 |
| 3 | Cellobiose, D- (8TMS) [A278010-ambient-D--3] | Cellobiose, D- (8TMS) | 2768.05615 | 1268.05615 | 0.033174 | 0.013710 | 0.390935 | 138 | 0.492674 | 03c2193b-25a6-4e26-9e4a-5420da4541a3 | 75e7da6f-2b17-4fb0-a5d1-65db9ce697ef | 0de55abb-c8ed-4ce1-81b2-ceee0f1f2559 |
| 3 | Gentiobiose (1MEOX) (8TMS) MP [A283011-ambient-DL--3] | Gentiobiose (1MEOX) (8TMS) MP | 2788.86768 | 1288.8678 | 0.037149 | 0.015285 | 0.610063 | 194 | 0.639106 | ad5a0f3a-f202-4554-95c5-a85bf95cf050 | 805f9150-cd46-48a6-b97b-2ed8c87ad904 | fdb40f84-b418-48be-9d21-2a56ad3944dc |
| 4 | Ribitol (5TMS) [A173001-ambient-na-7] | Ribitol (5TMS) | 1712.74365 | 212.743668 | 0.003086 | 0.005447 | 0.389423 | 81 | 0.491554 | ee91f398-2dfb-407e-9006-591a2dd49d9f | 6684f574-c267-40cb-8828-12f2550e58d0 | 507d17f8-ddec-4560-919b-b7d729ece611 |
| 4 | Xylitol (5TMS) [A171001-ambient-na-7] | Xylitol (5TMS) | 1694.645 | 194.645 | 0.005168 | 0.006982 | 0.396226 | 84 | 0.497037 | 9e2728db-b1df-4de7-9084-498bec4f0913 | 5dcf4f57-e023-469a-b4f3-91e8349a6705 | 6fef7d52-87c5-4679-806a-f82141860bbc |
| 4 | Galactitol (6TMS) [A194001-ambient-na-11] | Galactitol (6TMS) | 1924.07117 | 424.071167 | 0.006615 | 0.007994 | 0.526570 | 109 | 0.593798 | 031b80fb-1cef-4afd-b672-e40dc64f0f74 | 118ffb2b-9cdf-4cf4-9706-6865b46ba004 | 69726c71-7238-4fdc-85fb-08c4af1e77b5 |
| 4 | Arabitol (5TMS) [A171012-ambient-na-4] | Arabitol (5TMS) | 1707.57141 | 207.571457 | 0.008646 | 0.009490 | 0.437500 | 84 | 0.522339 | 6f226feb-b3dd-4da8-8d55-3d4b7b55c51a | 71178e4d-023f-48c4-8185-e944e5e3fa19 | 27bccceb-7c09-4cb7-a5ab-891e281ca4da |
| 4 | Erythritol (4TMS) [A150002-ambient-meso--3] | Erythritol (4TMS) | 1493.2688 | 6.731141 | 0.015505 | 0.012181 | 0.478469 | 100 | 0.559021 | 2fcc5082-dd48-4775-aefc-1414cce8127e | bdf1567c-b08b-425a-b87f-15ff46328423 | 7665f44d-3ff4-4f17-96b8-46a29b908e05 |
| 4 | Sorbitol (6TMS) [A193001-ambient-D--25] | Sorbitol (6TMS) | 1919.73633 | 419.736328 | 0.019764 | 0.011967 | 0.510870 | 141 | 0.577588 | 8e155062-cf13-41d3-90e2-4b3646885770 | 75de42c3-7c3b-4802-95e0-463f02268bdc | e389dac3-63e3-46f5-8485-efbe792e0f8d |
| 4 | Mannitol (6TMS) [A193002-ambient-na-15] | Mannitol (6TMS) | 1913.16931 | 413.1693 | 0.019989 | 0.013831 | 0.578947 | 121 | 0.632840 | 8b6fbb79-5004-4cb6-bc4b-a848958b3d8e | ed1d1e61-fefb-430a-afdc-d1f4a957fc3d | 17ebbe6c-f35a-4ae9-bb74-8f669ec70581 |
| 4 | Turanose (1MEOX) (8TMS) BP [A274005-ambient-na-1] | Turanose (1MEOX) (8TMS) BP | 2726.50928 | 1226.50928 | 0.021885 | 0.012662 | 0.560440 | 153 | 0.619762 | 5b0e9f86-dcce-435d-84eb-2260ca961eb3 | 6dc826c6-9bdf-4b8b-ab8b-1e54eca76a55 | da47cddc-14ca-4e73-a352-3b5b438d102a |
| 4 | Turanose (1MEOX) (8TMS) MP [A277005-ambient-na-2] | Turanose (1MEOX) (8TMS) MP | 2751.79834 | 1251.79846 | 0.022621 | 0.012469 | 0.573883 | 167 | 0.626853 | 31ae3cb1-8165-46b6-8252-3e0cbc2748c0 | 6dc826c6-9bdf-4b8b-ab8b-1e54eca76a55 | d82ddbb9-ca72-4707-8bb3-73c3dc91d478 |
| 5 | Sorbitol (6TMS) [A193001-ambient-D--18] | Sorbitol (6TMS) | 1919.73633 | 419.736328 | 0.008917 | 0.009663 | 0.429319 | 82 | 0.522674 | c7febc01-0272-4cbf-8535-bea22f2e1153 | 75de42c3-7c3b-4802-95e0-463f02268bdc | e389dac3-63e3-46f5-8485-efbe792e0f8d |
| 5 | Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--1] | Galactose (1MEOX) (5TMS) BP | 1902.42212 | 402.422119 | 0.016540 | 0.012861 | 0.625000 | 125 | 0.671600 | c3592e5c-0d20-406b-ac62-32bd60255caf | dd3ea070-54a6-4ea7-b99b-a6e975fdd204 | 1c3ad0aa-ee78-4542-93b3-aa9fdf07add1 |
| 5 | Mannitol (6TMS) [A193002-ambient-na-12] | Mannitol (6TMS) | 1913.16931 | 413.1693 | 0.018204 | 0.013262 | 0.531401 | 110 | 0.601522 | 9852df77-b0ed-42cc-98df-9d3216980132 | ed1d1e61-fefb-430a-afdc-d1f4a957fc3d | 17ebbe6c-f35a-4ae9-bb74-8f669ec70581 |
| 5 | Galactose (1MEOX) (5TMS) MP [A188001-ambient-DL--7] | Galactose (1MEOX) (5TMS) MP | 1876.06653 | 376.066528 | 0.018449 | 0.012077 | 0.592885 | 150 | 0.644636 | 5613b82d-9683-4b88-93e7-746f80a08eeb | dd3ea070-54a6-4ea7-b99b-a6e975fdd204 | eea648a8-cd2c-433c-acc8-e5ae59188062 |
| 5 | Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-25] | Glucose (1MEOX) (5TMS) BP | 1899.05493 | 399.054962 | 0.030506 | 0.019407 | 0.746914 | 121 | 0.728860 | 2f85e0e9-a345-47cc-b105-f9785899aa86 | 68513255-fc44-4041-bc4b-4fd2fae7541d | 0a2b3536-2245-4c0e-bdbc-495766eeec67 |
| 5 | Ribitol (5TMS) [A173001-ambient-na-1] | Ribitol (5TMS) | 1712.74365 | 212.743668 | 0.036740 | 0.019412 | 0.630769 | 123 | 0.674409 | f6ff0b9c-aa51-4a84-a2fc-1b3e0cd3fc99 | 6684f574-c267-40cb-8828-12f2550e58d0 | 507d17f8-ddec-4560-919b-b7d729ece611 |
| 5 | Glucose (1MEOX) (5TMS) MP [A189002-ambient-na-4] | Glucose (1MEOX) (5TMS) MP | 1880.50281 | 380.5028 | 0.040201 | 0.018779 | 0.592105 | 135 | 0.648018 | b059468e-a155-4736-8dd9-2693a7abfcb5 | 68513255-fc44-4041-bc4b-4fd2fae7541d | c80d28b5-9888-4e14-8500-db2d04414d88 |
| 6 | 1-Pyrroline-3-hydroxy-5-carboxylic-acid_2TMS [A151025-ambient-na-1] | 1-Pyrroline-3-hydroxy-5-carboxylic-acid_2TMS | 1501.10852 | 1.108537 | 0.003342 | 0.007283 | 0.595238 | 75 | 0.623516 | a10b2a29-9927-406a-b8c7-55cd831cf574 | f482abeb-44cd-47c0-8e65-4ba52ac90aa4 | ccb834c0-d77d-4814-83c3-d737b370cccd |
| 6 | Pyroglutamic acid (2TMS) [A153002-ambient-DL--23] | Pyroglutamic acid (2TMS) | 1521.72876 | 21.7287045 | 0.004026 | 0.008517 | 0.594595 | 66 | 0.636521 | aff637b4-c3ed-4f29-a16a-9e09ff30771c | 2027729e-091c-4f23-87aa-2d40d8a5c67c | 4f0fa9b6-514f-4ff4-98cc-0009bc08eb80 |
| 6 | Piperidine-2-carboxylic acid (2TMS) [A137004-ambient-na-15] | Piperidine-2-carboxylic acid (2TMS) | 1364.57312 | 135.42691 | 0.013674 | 0.011000 | 0.792035 | 179 | 0.762707 | 42000544-93d7-4c9f-8daf-ed9ea671b0d4 | 7c6a2ded-5e15-4dfb-bf48-f9d231169779 | df1ae543-6246-46e7-8c8f-d01a80dbdd57 |
| 6 | Cyclopentanecarboxylic acid, 1-amino- (2TMS) [A137007-ambient-na-7] | Cyclopentanecarboxylic acid, 1-amino- (2TMS) | 1366.92468 | 133.075287 | 0.018747 | 0.017250 | 0.634921 | 80 | 0.660781 | ff7ebb4a-3762-4b7c-bd5b-98c5519427e6 | 9e3a6b93-b12d-419b-bef7-31cb623138f3 | 9c59e4ca-4d98-426c-8636-34544599bf40 |
| 6 | Glutamine, DL- (3TMS) [A178001-ambient-na-14] | Glutamine, DL- (3TMS) | 1766.72485 | 266.724854 | 0.067653 | 0.033033 | 0.758065 | 94 | 0.774136 | 52d5d250-5a84-47a0-8821-f26f9e341cd2 | 7fba778c-d6b8-495c-bfe7-1cb8ec4abeab | 7ae2d13b-ff9a-421b-b5f3-2105356ecce1 |
| 6 | Glutamic acid, N-acetyl- (3TMS) [A177011-ambient-L--7] | Glutamic acid, N-acetyl- (3TMS) | 1750.37134 | 250.371292 | 0.208709 | 0.044373 | 0.740566 | 157 | 0.709589 | 5f0c6d9f-8333-4cd5-976d-ebda740a1bca | 17a85284-85ce-4442-b1da-2e5ee18aa75f | 255bc0da-b395-490c-8fda-75f7a159db21 |
| 6 | Valero-1,5-lactam (1TMS) [A129005-ambient-na-1] | Valero-1,5-lactam (1TMS) | 1140.80408 | 359.195862 | 0.227005 | 0.067720 | 0.797980 | 79 | 0.814772 | c761609a-455a-4744-b3b4-645384ebd811 | 95006aab-be49-4c57-a4ea-2d1a779707e9 | 336ffd1c-36a7-4c8f-9cf6-0065750ea563 |
| 7 | Galactose (1MEOX) (5TMS) MP [A188001-ambient-DL--7] | Galactose (1MEOX) (5TMS) MP | 1876.06653 | 376.066528 | 0.009555 | 0.009135 | 0.436681 | 100 | 0.522267 | 5613b82d-9683-4b88-93e7-746f80a08eeb | dd3ea070-54a6-4ea7-b99b-a6e975fdd204 | eea648a8-cd2c-433c-acc8-e5ae59188062 |
| 7 | Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-25] | Glucose (1MEOX) (5TMS) BP | 1899.05493 | 399.054962 | 0.012270 | 0.012308 | 0.734568 | 119 | 0.715229 | 2f85e0e9-a345-47cc-b105-f9785899aa86 | 68513255-fc44-4041-bc4b-4fd2fae7541d | 0a2b3536-2245-4c0e-bdbc-495766eeec67 |
| 7 | Glucose (1MEOX) (5TMS) MP [A189002-ambient-na-5] | Glucose (1MEOX) (5TMS) MP | 1880.50281 | 380.5028 | 0.013182 | 0.012417 | 0.502924 | 86 | 0.566261 | a7a53fbd-fd2b-4790-8ac4-43f1b4071c8b | 68513255-fc44-4041-bc4b-4fd2fae7541d | c80d28b5-9888-4e14-8500-db2d04414d88 |
| 7 | Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--10] | Galactose (1MEOX) (5TMS) BP | 1902.42212 | 402.422119 | 0.017566 | 0.013743 | 0.580645 | 108 | 0.632385 | 314b38dc-9bfb-4a7f-aaaa-bd80ef4ec82d | dd3ea070-54a6-4ea7-b99b-a6e975fdd204 | 1c3ad0aa-ee78-4542-93b3-aa9fdf07add1 |
| 7 | Idose (1MEOX) (5TMS) MP [A188011-ambient-na-2] | Idose (1MEOX) (5TMS) MP | 1871.45959 | 371.459534 | 0.017760 | 0.008540 | 0.691992 | 337 | 0.671726 | fb4c9f2a-a3fa-4138-b36f-8d22052948dc | ab025068-f464-4bc6-9c92-994c29387db2 | f6e3bf1d-7fbc-4962-8337-40717950cdc1 |
| 7 | Gulose (1MEOX) (5TMS) MP [A188012-ambient-DL--2] | Gulose (1MEOX) (5TMS) MP | 1868.11279 | 368.1128 | 0.019557 | 0.008418 | 0.731884 | 404 | 0.700564 | 2fac489c-3cbb-4896-93dc-4f663077c339 | 109427f7-abca-4f12-91ae-01bc27c22b31 | c9217f5a-8c5e-4dee-a4d6-8373f4fe25c4 |
| 7 | Mannose (1MEOX) (5TMS) MP [A188002-ambient-DL--9] | Mannose (1MEOX) (5TMS) MP | 1868.4613 | 368.461243 | 0.020243 | 0.013985 | 0.425121 | 88 | 0.518708 | 356a9153-197b-4113-b480-98dfc61d16ab | d50d2ec9-c1e4-4213-aff7-f9c678ac92c5 | f3ef65c6-a321-4f89-a22a-0d587219b60e |
| 7 | Mannose (1MEOX) (5TMS) BP [A189001-ambient-DL--17] | Mannose (1MEOX) (5TMS) BP | 1885.21729 | 385.217316 | 0.023472 | 0.011264 | 0.602703 | 223 | 0.615971 | 7a4c0bab-0754-40b4-b98f-853142ee2064 | d50d2ec9-c1e4-4213-aff7-f9c678ac92c5 | 98065b9f-9b4f-4e61-b8ce-444d7378fc0a |
| 7 | Allose (1MEOX) (5TMS) MP [A187008-ambient-na-3] | Allose (1MEOX) (5TMS) MP | 1861.716 | 361.715942 | 0.028018 | 0.010760 | 0.679752 | 329 | 0.658859 | e2bd8c4c-e2bd-4051-a123-b02d0575206a | 9483d411-a534-4734-b1c0-5dbc089bf855 | 37ac990a-4b2b-41b2-b2c2-48503246348f |
| 7 | Altrose (1MEOX) (5TMS) MP [A189009-ambient-na-2] | Altrose (1MEOX) (5TMS) MP | 1880.27356 | 380.2736 | 0.037365 | 0.013168 | 0.640371 | 276 | 0.632700 | a9f4ee6c-e6d0-4646-b377-46ce1ca2eed2 | fb674cc8-e248-4fcc-b14e-acb4c335e06f | a332e63b-1637-404b-bc12-b2bbcccc055c |
| 8 | Alanine (2TMS) [A110001-ambient-L--17] | Alanine (2TMS) | 1087.40894 | 412.5911 | 0.000776 | 0.010923 | 0.615385 | 8 | 0.640893 | 649db2f3-860d-4eb3-a4ad-e75019612c63 | f4f207ff-8ff8-4789-99a1-147ae0a36673 | 33ca143b-009a-4c92-82cd-355067c664cb |
| 8 | Sarcosine (2TMS) [A113004-ambient-na-6] | Sarcosine (2TMS) | 1124.94568 | 375.054352 | 0.081161 | 0.054827 | 0.888889 | 48 | 0.816497 | a1ae42f7-ef3a-4b1f-8c71-d99c98168429 | 484652ed-e55a-4308-8f42-0903e08dbaf4 | f9861e8b-d1b3-408c-8d43-896a407aea49 |
| 8 | Serine (2TMS) [A128001-ambient-D--14] | Serine (2TMS) | 1252.5188 | 247.481186 | 0.399659 | 0.163230 | 0.900000 | 27 | 0.874241 | 8a11353e-751b-4fc7-932d-ccd9846846d7 | 86de1ccf-d642-4822-9b51-508b465a7dec | 3267772f-45d7-474c-9cde-cdee8682fa31 |
| 9 | Gluconic acid (6TMS) [A200001-ambient-D--21] | Gluconic acid (6TMS) | 1984.52283 | 484.522858 | 0.005173 | 0.006921 | 0.430556 | 93 | 0.519591 | abcbe0d4-9751-48fd-a3ce-df0f837f2a96 | 6e52b5fc-5676-4139-977a-4d643eddb159 | 05aee292-e223-48b5-b0b6-da88d117139d |
| 9 | Galactonic acid (6TMS) [A199002-ambient-na-12] | Galactonic acid (6TMS) | 1980.48633 | 480.486359 | 0.009924 | 0.008822 | 0.458824 | 117 | 0.527343 | 6fccbd02-6e0e-4623-b99e-682cb2674213 | ef258448-bb27-433e-84f8-8891061b9358 | fd9fb30f-5f8d-486c-815c-90749331bb20 |
| 9 | Gulonic acid (6TMS) [A196001-ambient-na-4] | Gulonic acid (6TMS) | 1952.77075 | 452.770752 | 0.018646 | 0.015412 | 0.719745 | 113 | 0.702579 | da629a94-e08a-4918-a01b-74ba7efdf7e4 | 86853840-8490-4c46-9a98-0493810bcbc2 | ffcc7b49-5d41-4f7b-aba3-0844d450ca1a |
| 9 | Glucoheptonic acid (7TMS) [A225006-ambient-na-6] | Glucoheptonic acid (7TMS) | 2250.59546 | 750.5955 | 0.022039 | 0.010356 | 0.649635 | 267 | 0.645740 | d5012e09-deae-4763-bbef-6e1d67e7d1a4 | 240e3a8f-b323-41d5-a094-05113965f0df | ab891930-9fe4-4138-a7f3-fb02d39908b4 |
| 9 | Galactaric acid (6TMS) [A204001-ambient-D--10] | Galactaric acid (6TMS) | 2030.46814 | 530.4682 | 0.030683 | 0.017430 | 0.549505 | 111 | 0.615261 | 562640d4-5025-45fd-8a1b-d77a307e8522 | 9316e06e-79a6-4c12-94bc-9ee2f7f89a38 | 593e644b-68a3-4e67-bab1-bdd99219e072 |
| 9 | Saccharic acid (6TMS) [A201001-ambient-D--9] | Saccharic acid (6TMS) | 2000.79175 | 500.791779 | 0.030983 | 0.016632 | 0.531250 | 119 | 0.599618 | 34e84674-f993-492d-83e2-4339282ffd9e | 52b6ca34-55ed-41a0-be2a-45aabdc4dc81 | c98be9bb-ceb5-4886-aa9d-1f8f274a2cef |
| 9 | Arabinonic acid (5TMS) [A179001-ambient-na-1] | Arabinonic acid (5TMS) | 1767.10425 | 267.104248 | 0.031474 | 0.019835 | 0.781250 | 125 | 0.755386 | 1282824e-2434-4a62-b050-04b302686b89 | e38abba6-d029-42a8-9cbe-fcef81c541c3 | 7cefbf18-5bcd-4687-885e-a4b058111b1a |
| 10 | Sorbitol (6TMS) [A193001-ambient-D--3] | Sorbitol (6TMS) | 1919.73633 | 419.736328 | 0.092104 | 0.033312 | 0.759036 | 126 | 0.782069 | efba5ea8-986e-4db2-b18f-18d6f5cfa422 | 75de42c3-7c3b-4802-95e0-463f02268bdc | e389dac3-63e3-46f5-8485-efbe792e0f8d |
| 10 | Mannitol (6TMS) [A193002-ambient-na-12] | Mannitol (6TMS) | 1913.16931 | 413.1693 | 0.092520 | 0.031125 | 0.664921 | 127 | 0.699492 | 9852df77-b0ed-42cc-98df-9d3216980132 | ed1d1e61-fefb-430a-afdc-d1f4a957fc3d | 17ebbe6c-f35a-4ae9-bb74-8f669ec70581 |
| 10 | Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--17] | Galactose (1MEOX) (5TMS) BP | 1902.42212 | 402.422119 | 0.094540 | 0.021990 | 0.751918 | 294 | 0.717364 | 1f3b3037-bb9d-45fa-9a9c-70cc299da470 | dd3ea070-54a6-4ea7-b99b-a6e975fdd204 | 1c3ad0aa-ee78-4542-93b3-aa9fdf07add1 |
| 10 | Glucosamine, N-acetyl- (1MEOX) (5TMS) MP [A206008-ambient-na-7] | Glucosamine, N-acetyl- (1MEOX) (5TMS) MP | 2064.41382 | 564.41394 | 0.096769 | 0.021518 | 0.758373 | 317 | 0.716825 | e67b17ea-c7a2-45ee-9234-5f89f6883fd0 | 1186b229-e28c-4cf9-8146-ec06a584f821 | 92720c5a-eb46-4988-a290-057ca3303bfd |
| 10 | Galactose (1MEOX) (5TMS) MP [A188001-ambient-DL--20] | Galactose (1MEOX) (5TMS) MP | 1876.06653 | 376.066528 | 0.097625 | 0.022066 | 0.745636 | 299 | 0.706596 | 9008c2dd-48d7-43e0-a068-61937147e9d6 | dd3ea070-54a6-4ea7-b99b-a6e975fdd204 | eea648a8-cd2c-433c-acc8-e5ae59188062 |
| 10 | Glucose (1MEOX) (5TMS) MP [A189002-ambient-na-33] | Glucose (1MEOX) (5TMS) MP | 1880.50281 | 380.5028 | 0.108468 | 0.023201 | 0.756824 | 305 | 0.719516 | 15942b6d-21e0-415f-8003-960ee0c46805 | 68513255-fc44-4041-bc4b-4fd2fae7541d | c80d28b5-9888-4e14-8500-db2d04414d88 |
| 10 | Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-34] | Glucose (1MEOX) (5TMS) BP | 1899.05493 | 399.054962 | 0.112875 | 0.024634 | 0.747312 | 278 | 0.718012 | 8dee81a1-8d98-4a73-b55d-9de42f10e190 | 68513255-fc44-4041-bc4b-4fd2fae7541d | 0a2b3536-2245-4c0e-bdbc-495766eeec67 |
| 10 | Mannose (1MEOX) (5TMS) BP [A189001-ambient-DL--17] | Mannose (1MEOX) (5TMS) BP | 1885.21729 | 385.217316 | 0.113291 | 0.024548 | 0.760638 | 286 | 0.732227 | 7a4c0bab-0754-40b4-b98f-853142ee2064 | d50d2ec9-c1e4-4213-aff7-f9c678ac92c5 | 98065b9f-9b4f-4e61-b8ce-444d7378fc0a |
| 11 | Turanose (1MEOX) (8TMS) MP [A277005-ambient-na-6] | Turanose (1MEOX) (8TMS) MP | 2751.79834 | 1251.79846 | 0.042613 | 0.019818 | 0.617511 | 134 | 0.665311 | 28c49bca-0c63-44e6-80cf-3430ec6b2f1b | 6dc826c6-9bdf-4b8b-ab8b-1e54eca76a55 | d82ddbb9-ca72-4707-8bb3-73c3dc91d478 |
| 11 | Turanose (1MEOX) (8TMS) BP [A274005-ambient-na-6] | Turanose (1MEOX) (8TMS) BP | 2726.50928 | 1226.50928 | 0.066166 | 0.023580 | 0.579832 | 138 | 0.627353 | 7f981348-767e-4512-aad8-c2a6acdd5542 | 6dc826c6-9bdf-4b8b-ab8b-1e54eca76a55 | da47cddc-14ca-4e73-a352-3b5b438d102a |
| 11 | Glycerol (3TMS) [A129003-ambient-na-18] | Glycerol (3TMS) | 1262.28711 | 237.712845 | 0.076629 | 0.027963 | 0.785714 | 154 | 0.803078 | 58448ff5-367c-4ad0-beb0-ba04a5b7f68c | 8dfdfcd7-1ed2-4373-845e-054f5ad00089 | 63f6a968-adf6-4473-a616-56660f46a73c |
| 11 | Xylulose (1MEOX) (4TMS) MP [A168008-ambient-D--1] | Xylulose (1MEOX) (4TMS) MP | 1664.23035 | 164.2304 | 0.077068 | 0.026775 | 0.646512 | 139 | 0.689493 | 95003585-2724-4271-8f92-40faeb3e2ec2 | 7b13901e-c7af-49c3-bbe1-976e7b47f715 | 1562c16d-1bda-4eb0-b1f1-5dee4f7ce001 |
| 11 | Erythrose (1MEOX) (3TMS) MP [A146002-ambient-na-5] | Erythrose (1MEOX) (3TMS) MP | 1440.31226 | 59.6877556 | 0.092762 | 0.030010 | 0.703883 | 145 | 0.736914 | 5b2addde-8c67-4568-9b6c-ea00ac2db7cc | b1552b3e-262b-4cef-a0a9-79c534bcee4e | f925e892-4f86-42e3-bcb3-1eb538c8f4bf |
| 11 | Glucose, 3-O-methyl- (1MEOX) (4TMS) [A183013-ambient-na-1] | Glucose, 3-O-methyl- (1MEOX) (4TMS) | 1819.25586 | 319.255859 | 0.096306 | 0.028690 | 0.636752 | 149 | 0.677483 | 62fd139e-02c3-44f4-98f5-b5526d15e3b1 | 96e16bfb-50e7-4e49-bb30-2b7cc2a7b717 | 9d1c2499-7f27-48ce-aa4b-10e8f8124e43 |
| 11 | Aspartic acid (4TMS) [A174003-ambient-na-6] | Aspartic acid (4TMS) | 1724.88147 | 224.88147 | 0.100335 | 0.033576 | 0.792135 | 141 | 0.804059 | e4577df4-03fe-4af1-adbf-ffe6d1d3a468 | a4b5fb11-a4b6-4d75-9860-2acf670700b9 | caa4381e-0261-435f-aa13-1c0f86706711 |
| 11 | Indol-3-yl-glucoside, beta- (5TMS) [A282006-ambient-D--5] | Indol-3-yl-glucoside, beta- (5TMS) | 2796.953 | 1296.95288 | 0.101909 | 0.020542 | 0.726708 | 351 | 0.690816 | 1a435487-4cce-4fba-a5ba-b8a4f8323c8a | 6c3007cf-b9a0-4848-8f19-f72fc933ad67 | c02090a5-cdb4-4e09-9265-fddc235ab4be |
| 12 | Carbodiimide (2TMS) [A100005-ambient-na-3] | Carbodiimide (2TMS) | 953.1704 | 546.8296 | 0.007309 | 0.019614 | 0.605263 | 23 | 0.658068 | a740a81c-e700-4a8f-bb18-aed979bb4e93 | 8ef7219c-682b-48f8-8a33-5852d4de56bd | 23ea8fef-5292-43be-9987-0cf3182afcba |
| 12 | Guanidine (3TMS) [A116009-ambient-na-1] | Guanidine (3TMS) | 1229.20483 | 270.795166 | 0.368895 | 0.088126 | 0.852632 | 81 | 0.840255 | b5c1b6ea-e2c5-4bcd-91d2-2f0c9ada29c1 | a9b89ff5-2922-47cc-82ce-ac4157b624ae | 2103dc13-b7f0-4b37-8fbe-434b1d123411 |
| 12 | Urea (2TMS) [A127002-ambient-na-7] | Urea (2TMS) | 1234.56323 | 265.436768 | 0.434910 | 0.093264 | 0.830000 | 83 | 0.812068 | 980cf801-569e-4889-b332-6f85bfb6907a | 6e4eb293-4363-4d38-bf3b-1397372c31e5 | 0cf53194-fee8-4c72-a814-c199c9aed1e7 |
| 12 | Uracil, 6-amino-1-methyl- (3TMS) [A188013-ambient-na-1] | Uracil, 6-amino-1-methyl- (3TMS) | 1871.25537 | 371.255371 | 0.456321 | 0.080740 | 0.892857 | 125 | 0.865135 | 5d7d46dc-23c0-464e-8de1-4160506e8fb3 | 8f0b8d5f-bd20-4ff1-b40c-3c68d039dcae | 0c5c189c-2f4e-4368-9721-e70d3ee01cd2 |
| 12 | Hydantoin, 1-methyl- (1TMS) [A133009-ambient-na-5] | Hydantoin, 1-methyl- (1TMS) | 1330.8606 | 169.1394 | 0.467199 | 0.076182 | 0.875776 | 141 | 0.833327 | b5f76dda-4fa0-4898-ac33-d5e0d81bd9b5 | 63eb0a26-efb8-4972-8359-66a71ed3c67d | 907f7345-e8fd-44e0-9f69-291e53657073 |
| 13 | Inositol, myo- (6TMS) [A209002-ambient-na-6] | Inositol, myo- (6TMS) | 2080.1958 | 580.195862 | 0.023381 | 0.017482 | 0.490196 | 75 | 0.569531 | 794a02d2-09d2-48ba-9041-4fa6193bcefe | 1d7a27bf-6060-4fa9-ac46-3bd18dba406e | 6176bb6d-9d93-4714-b906-c7a54e0d3325 |
| 13 | similar to NA (Inositol like) [A196014-ambient-na-2] | similar to NA (Inositol like) | 1945.37048 | 445.370483 | 0.029859 | 0.017194 | 0.772277 | 156 | 0.792925 | a8f6bd75-0809-4f16-9cdf-6218272183fd | 220128f1-89bf-442d-ad6d-e6d1ea7ba625 | d1081be4-853c-41ba-b76d-32bcf39c3292 |
| 13 | Inositol, allo- (6TMS) [A189011-ambient-na-1] | Inositol, allo- (6TMS) | 1861.25537 | 361.2554 | 0.066035 | 0.026365 | 0.578947 | 110 | 0.634981 | b9ff23a4-5e3b-4467-9be6-01e259307409 | 7b0cef84-d9ce-4a88-aa7d-ec50c89387a5 | 9ab60213-1ec0-4b11-992a-73cc3b73437c |
| 13 | Sequoyitol, D- (5TMS) [A193013-ambient-na-1] | Sequoyitol, D- (5TMS) | 1935.96716 | 435.967163 | 0.075320 | 0.025482 | 0.590517 | 137 | 0.629416 | 9d207165-184d-4e6c-a624-4f035f6c6502 | 6a797581-ac95-4a84-9f74-c05e5465011a | ba1af5a3-b872-457f-b18f-4af08e48b612 |
| 13 | Ononitol (5TMS) [A195006-ambient-na-3] | Ononitol (5TMS) | 1945.97046 | 445.970459 | 0.078743 | 0.025405 | 0.586066 | 143 | 0.619777 | 44a3343d-77f6-4b62-a7e0-97dc05d0dc9b | f714097c-1457-496b-bd0d-ebefdca5bf7e | df0a9332-7b62-41fb-97e0-cd38547bf72b |
| 13 | Viburnitol (5TMS) [A186013-ambient-na-1] | Viburnitol (5TMS) | 1859.1272 | 359.1272 | 0.080796 | 0.029163 | 0.568421 | 108 | 0.626332 | e4c135bb-457d-4340-a106-1f3fdc9ee50b | c6dbb660-2c4b-4a23-ab56-cd9c23ca167b | 5088e98a-cce3-4b93-be13-685f7e490c0b |
| 14 | Putrescine (4TMS) [A175002-ambient-na-16] | Putrescine (4TMS) | 1736.70081 | 236.700851 | 0.036980 | 0.030793 | 0.782051 | 61 | 0.801005 | b1863f00-9fe4-48a9-97e6-9709010df64d | a4738f6f-f1a1-4b30-bf38-866d5ac66c93 | a0782212-49cd-4567-b538-534176bb77d5 |
| 14 | Putrescine, 2,2,3,3-d4- (4TMS) [A175002-2H-na-1] | Putrescine, 2,2,3,3-d4- (4TMS) | 1731.45166 | 231.451614 | 0.049475 | 0.028479 | 0.844262 | 103 | 0.843163 | c05b6c0a-9a81-4d4e-b38b-a68e948fc378 | 7b28325f-47ad-42d9-baa1-a18376dc50b3 | 026f997e-bc3b-4bf7-9884-1f5f56e3c4ae |
| 14 | Tyramine (3TMS) [A191004-ambient-na-6] | Tyramine (3TMS) | 1913.01587 | 413.015869 | 0.060345 | 0.029051 | 0.860140 | 123 | 0.851785 | b9371937-22f2-4b11-9968-7054115ed785 | d321ac5c-c61b-4cb2-9603-db27e694655a | 5dd39b17-ca54-4c20-bd84-fa7f88da5b69 |
| 14 | Ornithine, N2-acetyl- (3TMS) [A200002-ambient-na-4] | Ornithine, N2-acetyl- (3TMS) | 1997.43652 | 497.436584 | 0.063806 | 0.023353 | 0.833333 | 195 | 0.784202 | ec9aba2e-b473-4d97-be7f-f84e89f81d19 | 0ecee0d3-bfe2-4566-bf37-23bd02903810 | 52f39c45-e1f2-4489-a6fb-10fb0cea9aa1 |
| 14 | Cadaverine (4TMS) [A184017-ambient-na-15] | Cadaverine (4TMS) | 1834.5376 | 334.537567 | 0.065503 | 0.021402 | 0.860140 | 246 | 0.802674 | f6fb84a7-f703-4223-9aa7-5c5300e0a07e | 1948270a-6d1b-4f40-bc13-9b680ed17b17 | c9febcdd-fc4a-4bc1-827d-dcf5d7ecc5af |
| 14 | Tryptamine, 5-hydroxy- (4TMS) [A248001-ambient-na-10] | Tryptamine, 5-hydroxy- (4TMS) | 2471.93921 | 971.9392 | 0.067443 | 0.019093 | 0.891892 | 330 | 0.829391 | a1a3167e-cbab-45fd-adb6-9addc14e0ec2 | 6f7fd5b4-a558-45f0-a20a-2d068a3efe6a | 0525d278-9282-4994-9975-4f097fcb808a |
| 14 | Tryptamine (3TMS) [A222002-ambient-na-9] | Tryptamine (3TMS) | 2233.12134 | 733.1212 | 0.068123 | 0.034723 | 0.769911 | 87 | 0.774749 | 17c15360-41aa-4b7e-b13f-950c878b6aa8 | 5e7b376b-5933-446c-9d88-661b5f480122 | a8a21b41-ab1d-426f-b8c6-6aeb0851b390 |
| 14 | Lysine, N-alpha-acetyl- (3TMS) [A000503-ambient-na-2] | Lysine, N-alpha-acetyl- (3TMS) | 2107.299 | 607.2992 | 0.068201 | 0.019942 | 0.868805 | 298 | 0.798618 | eccd3d76-fc86-4cfb-8a8b-7ddc8162f143 | 341d6618-251a-4cf5-bfd2-2b4af9bdbea0 | 9bfe3608-f179-4b4d-9d94-59a15b26ff8d |
| 14 | Noradrenaline (5TMS) [A216001-ambient-L--11] | Noradrenaline (5TMS) | 2148.284 | 648.284058 | 0.068990 | 0.019470 | 0.898352 | 327 | 0.841232 | a3d0b00b-bd9b-4f16-a21c-8f44fff3ca99 | d53d5e3a-2360-4ca9-8031-6c2cd4062fd5 | 3aea26f8-8b7d-4864-ab5e-f1cacb05d741 |
| 15 | Putrescine (4TMS) [A175002-ambient-na-25] | Putrescine (4TMS) | 1736.70081 | 236.700851 | 0.203070 | 0.064376 | 0.816327 | 80 | 0.829078 | d05212ff-1ab5-46b3-a1b2-ee01eef9458e | a4738f6f-f1a1-4b30-bf38-866d5ac66c93 | a0782212-49cd-4567-b538-534176bb77d5 |
| 15 | Ornithine, N2-acetyl- (3TMS) [A200002-ambient-na-4] | Ornithine, N2-acetyl- (3TMS) | 1997.43652 | 497.436584 | 0.212126 | 0.042580 | 0.807692 | 189 | 0.763341 | ec9aba2e-b473-4d97-be7f-f84e89f81d19 | 0ecee0d3-bfe2-4566-bf37-23bd02903810 | 52f39c45-e1f2-4489-a6fb-10fb0cea9aa1 |
| 15 | Putrescine, 2,2,3,3-d4- (4TMS) [A175002-2H-na-1] | Putrescine, 2,2,3,3-d4- (4TMS) | 1731.45166 | 231.451614 | 0.216668 | 0.059116 | 0.814516 | 101 | 0.819326 | c05b6c0a-9a81-4d4e-b38b-a68e948fc378 | 7b28325f-47ad-42d9-baa1-a18376dc50b3 | 026f997e-bc3b-4bf7-9884-1f5f56e3c4ae |
| 15 | Cadaverine (4TMS) [A184017-ambient-na-15] | Cadaverine (4TMS) | 1834.5376 | 334.537567 | 0.228646 | 0.040127 | 0.830986 | 236 | 0.773976 | f6fb84a7-f703-4223-9aa7-5c5300e0a07e | 1948270a-6d1b-4f40-bc13-9b680ed17b17 | c9febcdd-fc4a-4bc1-827d-dcf5d7ecc5af |
| 15 | Tyramine (3TMS) [A191004-ambient-na-6] | Tyramine (3TMS) | 1913.01587 | 413.015869 | 0.229150 | 0.056027 | 0.842466 | 123 | 0.838758 | b9371937-22f2-4b11-9968-7054115ed785 | d321ac5c-c61b-4cb2-9603-db27e694655a | 5dd39b17-ca54-4c20-bd84-fa7f88da5b69 |
| 15 | Lysine, N-alpha-acetyl- (3TMS) [A000503-ambient-na-2] | Lysine, N-alpha-acetyl- (3TMS) | 2107.299 | 607.2992 | 0.231083 | 0.036654 | 0.854651 | 294 | 0.788644 | eccd3d76-fc86-4cfb-8a8b-7ddc8162f143 | 341d6618-251a-4cf5-bfd2-2b4af9bdbea0 | 9bfe3608-f179-4b4d-9d94-59a15b26ff8d |
| 15 | Tryptamine (3TMS) [A222002-ambient-na-9] | Tryptamine (3TMS) | 2233.12134 | 733.1212 | 0.235120 | 0.062084 | 0.811475 | 99 | 0.817200 | 17c15360-41aa-4b7e-b13f-950c878b6aa8 | 5e7b376b-5933-446c-9d88-661b5f480122 | a8a21b41-ab1d-426f-b8c6-6aeb0851b390 |
| 15 | Tryptamine, 5-hydroxy- (4TMS) [A248001-ambient-na-10] | Tryptamine, 5-hydroxy- (4TMS) | 2471.93921 | 971.9392 | 0.235794 | 0.035749 | 0.872629 | 322 | 0.809641 | a1a3167e-cbab-45fd-adb6-9addc14e0ec2 | 6f7fd5b4-a558-45f0-a20a-2d068a3efe6a | 0525d278-9282-4994-9975-4f097fcb808a |
| 16 | Putrescine (4TMS) [A175002-ambient-na-16] | Putrescine (4TMS) | 1736.70081 | 236.700851 | 0.028396 | 0.031292 | 0.879310 | 51 | 0.862784 | b1863f00-9fe4-48a9-97e6-9709010df64d | a4738f6f-f1a1-4b30-bf38-866d5ac66c93 | a0782212-49cd-4567-b538-534176bb77d5 |
| 16 | Cadaverine (4TMS) [A184017-ambient-na-3] | Cadaverine (4TMS) | 1834.5376 | 334.537567 | 0.086993 | 0.040514 | 0.896226 | 95 | 0.847809 | be987107-b515-4501-aa0b-34d2d00172ba | 1948270a-6d1b-4f40-bc13-9b680ed17b17 | c9febcdd-fc4a-4bc1-827d-dcf5d7ecc5af |
| 16 | Butanoic acid, 4-amino- (3TMS) [A153003-ambient-na-20] | Butanoic acid, 4-amino- (3TMS) | 1527.458 | 27.45797 | 0.112141 | 0.055053 | 0.891892 | 66 | 0.864666 | b090ec38-ed1a-43d0-a40f-c2b2a415674c | c5c3dc27-c105-4d18-8a52-f51978b32d24 | 6777816a-975b-4b53-b039-3cb26d469c47 |
| 16 | Caproic acid, 6-amino- (3TMS) [A174006-ambient-na-2] | Caproic acid, 6-amino- (3TMS) | 1723.35791 | 223.3579 | 0.136114 | 0.050206 | 0.888889 | 96 | 0.835242 | bec41aba-f1ce-4cad-842f-351f6235d63b | c3bdd377-8f43-4bec-900a-d5850050ba82 | f7fe47f6-e2f7-43f6-9ccc-b2fa144a8f6a |
| 16 | Ethanolamine (3TMS) [A128002-ambient-na-5] | Ethanolamine (3TMS) | 1259.93811 | 240.061859 | 0.144684 | 0.090927 | 0.885714 | 31 | 0.888359 | 93e0da8b-0a64-4c9f-91b4-38b2457c9013 | 587ce5aa-008a-469c-ab39-82cc4d0ca779 | 3771176a-f95b-494a-8172-e57260ac372c |
| 17 | Putrescine (4TMS) [A175002-ambient-na-16] | Putrescine (4TMS) | 1736.70081 | 236.700851 | 0.025141 | 0.030236 | 0.890909 | 49 | 0.862647 | b1863f00-9fe4-48a9-97e6-9709010df64d | a4738f6f-f1a1-4b30-bf38-866d5ac66c93 | a0782212-49cd-4567-b538-534176bb77d5 |
| 18 | Tyramine (3TMS) [A191004-ambient-na-7] | Tyramine (3TMS) | 1913.01587 | 413.015869 | 0.100278 | 0.060386 | 0.872727 | 48 | 0.845119 | 86b13d2f-ceca-4fdd-9ef9-941cefe2d6c4 | d321ac5c-c61b-4cb2-9603-db27e694655a | 5dd39b17-ca54-4c20-bd84-fa7f88da5b69 |
| 18 | Dopamine (4TMS) [A208001-ambient-na-12] | Dopamine (4TMS) | 2076.82349 | 576.8234 | 0.105961 | 0.061517 | 0.892857 | 50 | 0.868937 | 28726394-11e0-4902-916e-ee648cec4d31 | 153c5321-5fee-4b0b-8925-f388f0eeebd1 | 1045c80f-7c97-4b11-9675-318064a3f56b |
| 18 | Glycine (3TMS) [A133001-ambient-na-11] | Glycine (3TMS) | 1302.682 | 197.318008 | 0.121536 | 0.054445 | 0.865854 | 71 | 0.804472 | 7db7a38c-bfee-4df0-a826-3e843716fb62 | b72ba06c-60e9-4a83-a24a-a2d7f465bb65 | 4ca0f2ad-18d5-4044-8350-504ffe609b2c |
| 19 | Homocysteine (3TMS) [A167001-ambient-na-7] | Homocysteine (3TMS) | 1662.82727 | 162.827225 | 0.319972 | 0.110935 | 0.865385 | 45 | 0.833885 | 0489acd9-aaa1-4a7a-96c2-6f9c44c67a71 | 1c51025e-77a8-4d48-8dc1-692a15d7f9d4 | e67b12e6-57e3-45ce-8128-9b930d8a2ad5 |
| 20 | Valine (2TMS) [A122001-ambient-L--10] | Valine (2TMS) | 1207.10229 | 292.897644 | 0.007912 | 0.023359 | 0.793103 | 23 | 0.738337 | cba17787-503e-4146-a9e8-22f53e46b44b | 1b39571b-0ae8-4a9a-ae80-4b898d11a981 | c3f371a7-0c27-4fe9-90d7-53f8e8bf963f |
| 20 | Norvaline, DL- (2TMS) [A126001-ambient-DL--5] | Norvaline, DL- (2TMS) | 1229.9126 | 270.0874 | 0.180147 | 0.084887 | 0.880000 | 44 | 0.808449 | 9cf9309e-1570-4650-8d0d-7032b9ae4721 | 9555a1cc-4dd7-41f1-9133-98a0f33a16a6 | 420214ac-0bcc-4a55-89f0-83a32b8c7062 |
| 21 | Hydrogen sulfide (2TMS) [A100002-ambient-na-3] | Hydrogen sulfide (2TMS) | 957.2122 | 542.7878 | 0.363972 | 0.109241 | 0.885246 | 54 | 0.813171 | b15b47ab-4e8c-45ac-8a21-08bccdbb4f7d | f5fd384d-e823-4920-b313-6476a1f3f0c5 | 2a81873c-6b8b-486d-8b8a-a330a4a03146 |
| 22 | Ethanolamine (3TMS) [A128002-ambient-na-5] | Ethanolamine (3TMS) | 1259.93811 | 240.061859 | 0.310065 | 0.151551 | 0.888889 | 24 | 0.866025 | 93e0da8b-0a64-4c9f-91b4-38b2457c9013 | 587ce5aa-008a-469c-ab39-82cc4d0ca779 | 3771176a-f95b-494a-8172-e57260ac372c |
| 23 | Galactose (1MEOX) (5TMS) MP [A188001-ambient-DL--4] | Galactose (1MEOX) (5TMS) MP | 1876.06653 | 376.066528 | 0.128416 | 0.051193 | 0.887755 | 87 | 0.856733 | 2a219aff-3b11-4006-99a6-51840c406c5d | dd3ea070-54a6-4ea7-b99b-a6e975fdd204 | eea648a8-cd2c-433c-acc8-e5ae59188062 |
| 23 | Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-13] | Glucose (1MEOX) (5TMS) BP | 1899.05493 | 399.054962 | 0.152270 | 0.047321 | 0.860294 | 117 | 0.791345 | 3077498f-10ce-4b5c-ba6a-9b6f439e8248 | 68513255-fc44-4041-bc4b-4fd2fae7541d | 0a2b3536-2245-4c0e-bdbc-495766eeec67 |
| 23 | Glucose (1MEOX) (5TMS) MP [A189002-ambient-na-8] | Glucose (1MEOX) (5TMS) MP | 1880.50281 | 380.5028 | 0.293715 | 0.102420 | 0.767857 | 43 | 0.760411 | 44cea889-381c-4cd1-88e2-4990b74f33aa | 68513255-fc44-4041-bc4b-4fd2fae7541d | c80d28b5-9888-4e14-8500-db2d04414d88 |
| 23 | Mannitol (6TMS) [A193002-ambient-na-4] | Mannitol (6TMS) | 1913.16931 | 413.1693 | 0.406093 | 0.116346 | 0.850000 | 51 | 0.841428 | a706837a-bce5-4aa1-8e89-57598ba50993 | ed1d1e61-fefb-430a-afdc-d1f4a957fc3d | 17ebbe6c-f35a-4ae9-bb74-8f669ec70581 |
| 23 | Sorbitol (6TMS) [A193001-ambient-D--4] | Sorbitol (6TMS) | 1919.73633 | 419.736328 | 0.474206 | 0.125725 | 0.850000 | 51 | 0.841428 | 1eb58f96-cd1e-4e51-a011-19c61482ac4e | 75de42c3-7c3b-4802-95e0-463f02268bdc | e389dac3-63e3-46f5-8485-efbe792e0f8d |
| 24 | Glucopyranose [-H20] (4TMS) [A177004-ambient-na-2] | Glucopyranose [-H20] (4TMS) | 1755.74756 | 255.7475 | 0.228210 | 0.081331 | 0.898551 | 62 | 0.894152 | b2446d86-188c-423c-9a7d-54d945c445a8 | 68513255-fc44-4041-bc4b-4fd2fae7541d | 35d9ed81-80cb-474d-a365-d7590a3b0e0b |
| 24 | Inositol, myo- (6TMS) [A209002-ambient-na-21] | Inositol, myo- (6TMS) | 2080.1958 | 580.195862 | 0.269537 | 0.063191 | 0.829630 | 112 | 0.766316 | 944ab703-9111-4e48-a94f-fe23a050c580 | 1d7a27bf-6060-4fa9-ac46-3bd18dba406e | 6176bb6d-9d93-4714-b906-c7a54e0d3325 |
| 24 | Ononitol (5TMS) [A195006-ambient-na-5] | Ononitol (5TMS) | 1945.97046 | 445.970459 | 0.428650 | 0.070600 | 0.883721 | 152 | 0.824141 | a446b98a-5750-4166-b012-d3e108f236d8 | f714097c-1457-496b-bd0d-ebefdca5bf7e | df0a9332-7b62-41fb-97e0-cd38547bf72b |
| 25 | Dehydroascorbic acid dimer (2MEOX) MP [A185002-ambient-na-14] | Dehydroascorbic acid dimer (2MEOX) MP | 1838.70752 | 338.707458 | 0.418356 | 0.091018 | 0.861386 | 87 | 0.805131 | 8785f0be-f151-4843-8f9e-f577488a79eb | f34401d0-9cf1-428f-acb9-26935446580d | dca18bd3-9317-4c2e-b7b7-139a69121396 |
| 26 | Hydroxylamine (3TMS) [A110002-ambient-na-3] | Hydroxylamine (3TMS) | 1104.926 | 395.073975 | 0.257841 | 0.077436 | 0.860465 | 74 | 0.799378 | eb4d8644-cee0-4b99-b24c-7f3905493b23 | 2ffdcfe4-66e9-4869-8f4d-dc8e410797e7 | 607ffcbe-fba1-46d3-9993-fa3a782435b6 |
| 26 | Threonine, DL- (2TMS) [A132001-13C-DL--3] | Threonine, DL- (2TMS) | 1290.51611 | 209.483887 | 0.447500 | 0.118255 | 0.890625 | 57 | 0.863177 | d1bbf3aa-d7a2-46f7-890f-3c1cd61baff1 | be7dcbd9-534a-48ac-86ad-5ca0189ec146 | 0dd179bd-8765-46f7-bf97-b7852a3b5c10 |
| 27 | Pyridine, 4-hydroxy- (1TMS) [A117003-ambient-na-1] | Pyridine, 4-hydroxy- (1TMS) | 1154.1239 | 345.876129 | 0.042602 | 0.040479 | 0.846154 | 44 | 0.779595 | 93d0e015-5b24-47e6-aa7c-7dc655eaa57f | a1e9a648-09ac-4fc9-a7af-37534d102469 | d5ba668f-f28d-4634-ad39-cd92564bfd4a |
| 27 | Pyridine, 3-hydroxy- (1TMS) [A114003-ambient-na-5] | Pyridine, 3-hydroxy- (1TMS) | 1136.97266 | 363.027283 | 0.047005 | 0.042116 | 0.849057 | 45 | 0.781976 | f1d4d2e3-eb87-4d18-9bd2-af5a9bc905ec | 467d3257-37e0-4666-b266-cf679bc6ce5a | e5053831-f47e-4dfc-8549-b5624e8cbfee |
| 28 | similar to Pentasiloxane, dodecamethyl [A123002-ambient-na-1] | similar to Pentasiloxane, dodecamethyl | 1208.13586 | 291.864136 | 0.430358 | 0.129911 | 0.725490 | 37 | 0.699137 | 62e195df-3f67-46bf-8ee0-5c3a23b60b78 | f4443374-bfd1-4fe5-9b7e-27b5ed4e590d | a7c45de2-5e35-4e3e-80b4-48d9af73a544 |
| 31 | Alanine (3TMS) [A138002-ambient-DL--15] | Alanine (3TMS) | 1360.50427 | 139.495728 | 0.124703 | 0.084415 | 0.885714 | 31 | 0.856002 | 99a3c058-dc3d-4d79-9e12-c22f59a41bb2 | 915b7cc8-31b0-4478-904b-d54b7ecc1e4d | e24cabfc-acaa-47f6-b61f-e2fcd6f69149 |
| 32 | Homoserine (3TMS) [A146001-ambient-L--9] | Homoserine (3TMS) | 1441.73474 | 58.26528 | 0.371236 | 0.120658 | 0.882353 | 45 | 0.824188 | 8bdce6ce-270d-49b5-a524-77e0f4ec3969 | 09ec5004-e0f7-4325-b392-59a264daf51f | e75273d0-00b2-431a-9c7a-6c2347b9565e |
| 33 | no results | |||||||||||
| 34 | no results | |||||||||||
| 35 | Glycine, N,N-dimethyl- (1TMS) [A098001-ambient-na-1] | Glycine, N,N-dimethyl- (1TMS) | 986.9727 | 513.0273 | 0.009593 | 0.013518 | 0.571429 | 60 | 0.602996 | 4a2422e6-3637-44cc-84a9-9aa5bb6357a9 | 3c95768c-c28c-4af9-a119-01ac8f0b963b | f8adb36f-eeba-4d1d-a589-c6ebff81f8ea |
| 37 | Siloxane [A104001-ambient-na-1] | Siloxane | 1021.01324 | 478.986755 | 0.286046 | 0.106966 | 0.880000 | 44 | 0.808449 | 6b21204f-ce47-4d82-ac15-fd7051a726f9 | f4443374-bfd1-4fe5-9b7e-27b5ed4e590d | 3e37cfeb-3282-4590-86d0-d30a3a0ef1ac |
| 38 | Glycine (3TMS) [A133001-ambient-na-1] | Glycine (3TMS) | 1302.682 | 197.318008 | 0.016536 | 0.022217 | 0.626866 | 42 | 0.658351 | a9d5697a-accf-493f-92b9-09cf82e278ed | b72ba06c-60e9-4a83-a24a-a2d7f465bb65 | 4ca0f2ad-18d5-4044-8350-504ffe609b2c |
| 38 | Octopamine (4TMS) [A203001-ambient-na-4] | Octopamine (4TMS) | 2024.12964 | 524.1297 | 0.032128 | 0.031202 | 0.742424 | 49 | 0.762554 | 193b1480-0988-4e6e-8cd4-d2baaaefc4a0 | 64c59bc0-9c98-49ef-a853-8849f02abaac | a1449440-5579-4bbc-ac5a-76a10657fcb2 |
| 38 | Noradrenaline (5TMS) [A216001-ambient-L--7] | Noradrenaline (5TMS) | 2148.284 | 648.284058 | 0.033134 | 0.031217 | 0.779412 | 53 | 0.794182 | f85ca940-45ee-48a1-beff-eebdffd0cbb2 | d53d5e3a-2360-4ca9-8031-6c2cd4062fd5 | 3aea26f8-8b7d-4864-ab5e-f1cacb05d741 |
| 38 | Dopamine (4TMS) [A208001-ambient-na-12] | Dopamine (4TMS) | 2076.82349 | 576.8234 | 0.033903 | 0.031578 | 0.779412 | 53 | 0.794182 | 28726394-11e0-4902-916e-ee648cec4d31 | 153c5321-5fee-4b0b-8925-f388f0eeebd1 | 1045c80f-7c97-4b11-9675-318064a3f56b |
| 38 | Tryptamine, 5-hydroxy- (4TMS) [A248001-ambient-na-5] | Tryptamine, 5-hydroxy- (4TMS) | 2471.93921 | 971.9392 | 0.036940 | 0.032258 | 0.816901 | 58 | 0.826508 | d8e1ab3b-bac2-4d48-9a31-f5b8e73f7342 | 6f7fd5b4-a558-45f0-a20a-2d068a3efe6a | 0525d278-9282-4994-9975-4f097fcb808a |
| 38 | Tryptamine (3TMS) [A222002-ambient-na-3] | Tryptamine (3TMS) | 2233.12134 | 733.1212 | 0.039405 | 0.033554 | 0.814286 | 57 | 0.824598 | 00b4ca78-a603-4fb9-96a0-2d4aee4695f9 | 5e7b376b-5933-446c-9d88-661b5f480122 | a8a21b41-ab1d-426f-b8c6-6aeb0851b390 |
| 38 | Tyramine (3TMS) [A191004-ambient-na-7] | Tyramine (3TMS) | 1913.01587 | 413.015869 | 0.043553 | 0.036607 | 0.723077 | 47 | 0.746238 | 86b13d2f-ceca-4fdd-9ef9-941cefe2d6c4 | d321ac5c-c61b-4cb2-9603-db27e694655a | 5dd39b17-ca54-4c20-bd84-fa7f88da5b69 |
| 38 | Tryptamine, 5-hydroxy- (3TMS) [A252001-ambient-na-1] | Tryptamine, 5-hydroxy- (3TMS) | 2504.625 | 1004.625 | 0.043841 | 0.033745 | 0.805195 | 62 | 0.812438 | b427a96e-f6c9-44d7-b577-3dc9b45e1f34 | 6f7fd5b4-a558-45f0-a20a-2d068a3efe6a | 6490cb63-490e-4597-8ecd-6c4e63e809ae |
| 38 | Ethanolamine (3TMS) [A128002-ambient-na-6] | Ethanolamine (3TMS) | 1259.93811 | 240.061859 | 0.045167 | 0.036448 | 0.794118 | 54 | 0.807369 | c5845485-c35d-4d94-b99a-824abb583b46 | 587ce5aa-008a-469c-ab39-82cc4d0ca779 | 3771176a-f95b-494a-8172-e57260ac372c |
| 39 | Phosphoric acid (3TMS) [A129001-ambient-na-27] | Phosphoric acid (3TMS) | 1261.978 | 238.021988 | 0.008547 | 0.013706 | 0.494505 | 45 | 0.572980 | ca3997d8-1b1d-46c9-83c0-e19d81469ad9 | 730a9101-d5de-4668-97ca-7b6178b84417 | 87daec85-6f71-4239-8d48-5590da42ce45 |
| 39 | Hexadecan-1-ol, n- (1TMS) [A193005-ambient-na-3] | Hexadecan-1-ol, n- (1TMS) | 1958.687 | 458.687 | 0.185430 | 0.048758 | 0.858974 | 134 | 0.864278 | d7b0c142-57ac-4d11-bf27-5e0c098af32c | 810f139f-c57e-4df1-916a-a320ad0daf4d | 8b2227d6-15c0-475d-bd9f-e53b771e34bd |
| 39 | Glycerol-3-phosphate (4TMS) [A177002-ambient-na-22] | Glycerol-3-phosphate (4TMS) | 1750.51416 | 250.514114 | 0.221679 | 0.044390 | 0.724444 | 163 | 0.704945 | 67dc276f-b02a-4b47-8533-c820511d9c40 | a4a70dca-5e3d-42ca-a01b-1d33d3f925cb | e9aae2ff-c696-4a15-8d9a-348bbc2d7ada |
| 39 | Glyceraldehyde-3-phosphate (1MEOX) (3TMS) MP [A172003-ambient-na-6] | Glyceraldehyde-3-phosphate (1MEOX) (3TMS) MP | 1712.49292 | 212.49292 | 0.260627 | 0.045571 | 0.737052 | 185 | 0.705738 | f1b6b651-e752-4932-b180-b9cdc17dfbfd | 7086010c-a8e3-4ce8-92b2-feb71abe0b99 | f3766c44-5372-4b8f-8a9e-c4663e167f56 |
| 39 | Glyceric acid-3-phosphate (4TMS) [A181003-ambient-na-23] | Glyceric acid-3-phosphate (4TMS) | 1791.6759 | 291.675842 | 0.270307 | 0.047167 | 0.769547 | 187 | 0.746790 | bfbaa496-6987-4ded-84c1-2b2397cf019c | 4778e8d5-26b9-496f-8315-0e0086f398f7 | b68adc4a-a164-498b-8d60-3b2ad81e217c |
| 39 | Glycerol-2-phosphate (4TMS) [A174002-ambient-na-2] | Glycerol-2-phosphate (4TMS) | 1714.09839 | 214.098358 | 0.274247 | 0.048415 | 0.739316 | 173 | 0.716896 | 674db4bd-23a6-4676-9fc0-0f1f8619fbc3 | b9985baa-a85d-444f-b350-1adb9cb72031 | 902f3a45-1c41-4325-915e-c4357e334a4f |
| 39 | Ribose-5-phosphate (1 MEOX) (5TMS) MP [A211004-ambient-na-10] | Ribose-5-phosphate (1 MEOX) (5TMS) MP | 2093.8938 | 593.8938 | 0.274716 | 0.042724 | 0.787375 | 237 | 0.744736 | a1a0e669-db90-4b2e-ab85-de99436fc0e3 | abb1e31d-d9d5-495c-87e6-30b76950f976 | f7d0ab67-cab7-495f-9136-39a2a4d15028 |
| 39 | Galactose-6-phosphate (1MEOX) (6TMS) MP [A232001-ambient-D--4] | Galactose-6-phosphate (1MEOX) (6TMS) MP | 2316.44629 | 816.4463 | 0.279116 | 0.073619 | 0.834951 | 86 | 0.844185 | b5b7dcd2-cd3f-40f2-b4c4-edfd65aef6ba | 9fbea297-cf39-432f-9160-9837faba7c9e | e867a237-b1a9-46b0-97be-81a4b33b1271 |
| 39 | Glyceric acid-2-phosphate (4TMS) [A179005-ambient-na-9] | Glyceric acid-2-phosphate (4TMS) | 1766.25073 | 266.250671 | 0.286146 | 0.049882 | 0.721739 | 166 | 0.699213 | bf349265-3b95-4b81-8a37-ab68c18ca802 | 0b28b4d6-2f0e-4d8a-bdb8-47c0da8bf3e0 | 8662acfe-91cb-49f6-bce8-f96e79ab3ba2 |
| 40 | Serine (3TMS) [A138001-ambient-L--18] | Serine (3TMS) | 1352.84863 | 147.151321 | 0.115306 | 0.045997 | 0.889908 | 97 | 0.817435 | 0f5fe175-660f-450d-b69d-72f2ae057fbe | 3ab40d3a-043a-488f-8361-d1bf309f842c | 8f6890fc-0f3f-4f60-980e-4e3f16e36934 |
| 40 | Fructose, D- (5TMS) [A185012-ambient-D--1] | Fructose, D- (5TMS) | 1830.05872 | 330.058716 | 0.234574 | 0.114157 | 0.888889 | 32 | 0.884184 | 6725d707-30f8-47b4-8588-6bf3955fe9b9 | eb37038e-44a6-4af7-b0d8-47a315ad2f74 | 0b5cc0c8-b09f-4fe3-822a-ed20ce2bc8da |
| 41 | Isomaltose (1MEOX) (8TMS) MP [A287001-ambient-na-9] | Isomaltose (1MEOX) (8TMS) MP | 2846.96484 | 1346.965 | 0.287569 | 0.105168 | 0.807692 | 42 | 0.769254 | 99295911-fd76-4a9e-b44f-fb3d44f26d05 | 84b72df1-d9a0-4577-8dab-9289f6b6ada5 | 5cd64752-23ae-4862-b544-328f2b357b46 |
| 41 | Maltose (1MEOX) (8TMS) MP [A274001-ambient-na-9] | Maltose (1MEOX) (8TMS) MP | 2719.80347 | 1219.80334 | 0.319790 | 0.110904 | 0.807692 | 42 | 0.769254 | 7be6933a-a6b6-4086-9476-4d562c99073d | 857a38d2-86d7-41f1-bc3c-dadbc19cf9dc | 0bb65b2b-76be-4ed5-a03c-bb659df547a8 |
| 41 | Glucopyranose, D- (5TMS) [A189005-ambient-na-11] | Glucopyranose, D- (5TMS) | 1879.56677 | 379.566772 | 0.349124 | 0.208903 | 0.875000 | 14 | 0.874241 | 9a983b2c-7503-4586-a186-e62adb60a135 | 68513255-fc44-4041-bc4b-4fd2fae7541d | b41dcf3b-cac1-4a12-ba7b-82093fd33ab6 |
| 41 | Maltose (1MEOX) (8TMS) BP [A277002-ambient-na-8] | Maltose (1MEOX) (8TMS) BP | 2745.48926 | 1245.48914 | 0.352078 | 0.117503 | 0.784314 | 40 | 0.742244 | 85f4f0d8-317b-455a-90a1-536f0496f859 | 857a38d2-86d7-41f1-bc3c-dadbc19cf9dc | ca86037d-7f24-46eb-868a-c23cda03a45a |
| 41 | Maltitol (9TMS) [A284001-ambient-na-2] | Maltitol (9TMS) | 2811.282 | 1311.2821 | 0.357303 | 0.115037 | 0.851852 | 46 | 0.820610 | 6fc5e23e-5b5b-49c9-b030-4c1c67d08304 | fdc2067e-6733-4bb3-8d5a-7573c35c38ab | d0bb90eb-6322-452e-8e6e-5f284f95a6ff |
| 41 | Melibiose (1MEOX) (8TMS) MP [A287003-ambient-na-9] | Melibiose (1MEOX) (8TMS) MP | 2837.47144 | 1337.47156 | 0.380390 | 0.119810 | 0.830189 | 44 | 0.795347 | 786c99d1-551f-42e2-a395-93517f54918c | e2e92dee-4899-4216-80fc-1b7ffaed163c | 58629c4b-5a0d-4b7c-a104-d9f614c8b7ce |
| 41 | Galactinol (9TMS) [A299002-ambient-na-7] | Galactinol (9TMS) | 2966.287 | 1466.28711 | 0.389173 | 0.118961 | 0.872727 | 48 | 0.845119 | 67a7d10d-7514-499a-b44f-4144bdb9c863 | f4a11f81-7a3f-42c1-880f-d585b690c87b | 996989cd-4161-4d87-948f-3e152ac4d4b0 |
| 42 | Alanine (3TMS) [A138002-ambient-DL--3] | Alanine (3TMS) | 1360.50427 | 139.495728 | 0.026809 | 0.028080 | 0.602941 | 41 | 0.645880 | 4d20cecf-a98c-46fe-9841-2467a2726f26 | 915b7cc8-31b0-4478-904b-d54b7ecc1e4d | e24cabfc-acaa-47f6-b61f-e2fcd6f69149 |
| 42 | Alanylalanine (3TMS) [A184036-ambient-na-1] | Alanylalanine (3TMS) | 1840.13208 | 340.13208 | 0.062787 | 0.041194 | 0.756757 | 56 | 0.775232 | 9e596ce6-4b65-4a78-a5f5-5f74a86c7bde | df49dd8a-d390-4f75-8c8a-3a07ef07dd48 | 19445cef-b3e6-4c1c-8f84-953d6b0b0644 |
| 42 | Hypotaurine (3TMS) [A160008-ambient-na-3] | Hypotaurine (3TMS) | 1605.89441 | 105.894371 | 0.081144 | 0.048497 | 0.739130 | 51 | 0.762567 | a24c27c6-49d6-41f9-b3d1-5a2b508f2e1a | bfe65b28-22ca-40b8-a677-2a9c0e17d0d0 | 07f6129a-a84a-4146-8b88-98ec43c0f00b |
| 42 | But-3-enoic acid, 2-amino-4-(2-aminoethoxy)-, (S)-trans- (4TMS) [A202009-ambient-na-1] | But-3-enoic acid, 2-amino-4-(2-aminoethoxy)-, (S)-trans- (4TMS) | 2018.27576 | 518.275757 | 0.158582 | 0.049018 | 0.810606 | 107 | 0.790451 | 747afc3b-f59a-4647-b316-94ecb8be9a71 | 2b59278b-25da-402a-b667-8dc19b9e0df1 | 9391e696-0c1b-4356-843e-cfa0f61cfb11 |
| 42 | Asparagine (4TMS) BP2 [A187001-ambient-DL--5] | Asparagine (4TMS) BP2 | 1863.665 | 363.665039 | 0.160389 | 0.040149 | 0.874372 | 174 | 0.836331 | 4bf6c5c8-e496-4355-b72c-8cb6dc5c6f5b | 3c28f6a9-e581-4255-accf-f75597ab288f | 4378b640-ccfe-4033-bacd-898fc6917746 |
| 42 | Asparagine (4TMS) BP1 [A164007-ambient-DL--1] | Asparagine (4TMS) BP1 | 1621.76392 | 121.763916 | 0.166940 | 0.040456 | 0.833333 | 170 | 0.778295 | efb1fa18-8bf3-4eac-ad62-0338e8401825 | 3c28f6a9-e581-4255-accf-f75597ab288f | 754cfe2f-b5cd-4cb7-9687-39f52acd842f |
| 42 | Asparagine (4TMS) MP [A161004-ambient-DL--11] | Asparagine (4TMS) MP | 1594.17542 | 94.175415 | 0.272917 | 0.064798 | 0.846154 | 110 | 0.831079 | 4c20fec1-ef17-4237-afcb-f091fe2448b1 | 3c28f6a9-e581-4255-accf-f75597ab288f | bf5a0557-4266-4b72-8682-05c6d61973a8 |
| 43 | Aspartic acid (2TMS) [A144003-ambient-na-6] | Aspartic acid (2TMS) | 1422.39014 | 77.60986 | 0.011544 | 0.018426 | 0.529412 | 36 | 0.580694 | 5609e00d-2662-43f7-8584-b076c343b048 | a4b5fb11-a4b6-4d75-9860-2acf670700b9 | d1b14e56-23f7-435e-93b9-320012fa4e54 |
| 43 | Aspartic acid, N-(aminocarbonyl)- (3TMS) [A193018-ambient-na-2] | Aspartic acid, N-(aminocarbonyl)- (3TMS) | 1930.3407 | 430.340637 | 0.031989 | 0.018959 | 0.808989 | 144 | 0.759914 | 7b2bec42-724b-4f39-a251-dbe80a26c426 | 9371dd5f-57e8-4ff7-b962-286a843237dd | 47599c0c-6cfe-4fb6-8a7a-a7e12abc767f |
| 43 | Pyroglutamic acid (2TMS) [A153002-13C-DL--1] | Pyroglutamic acid (2TMS) | 1519.59082 | 19.59082 | 0.081807 | 0.042876 | 0.707865 | 63 | 0.718347 | d236c3cf-bd5f-4aa0-b15e-157b6c700075 | 63b18263-d1e7-49e0-b021-686d7f4c8ecf | 989307ab-ce1f-4bed-8268-63960e8ac195 |
| 43 | Glutamine, DL- (3TMS) [A178001-13C-na-11] | Glutamine, DL- (3TMS) | 1766.9917 | 266.99176 | 0.083903 | 0.027618 | 0.854545 | 188 | 0.800761 | 8e7e7f03-568c-4c35-9b27-703350815d9a | 84288a6c-91fd-49cf-a74f-5bdc20965cc1 | cc34ffcc-f833-4c36-b7d3-3ead65563f06 |
| 43 | Alanine [+CO2] (2TMS) [A142001-ambient-DL--1] | Alanine [+CO2] (2TMS) | 1395.20166 | 104.79834 | 0.112094 | 0.057001 | 0.695652 | 48 | 0.725106 | edbd01df-4acb-412e-8c41-43f8ac189f3b | 915b7cc8-31b0-4478-904b-d54b7ecc1e4d | ef1f18a8-6345-4245-b099-8becf5c8d9ee |
| 43 | Ibuprofen (1TMS) [A000459-ambient-na-3] | Ibuprofen (1TMS) | 1627.53418 | 127.534164 | 0.117964 | 0.028376 | 0.873720 | 256 | 0.802896 | 58c44e7f-624a-4067-9937-ab03e39fd8ac | 4d366459-3ade-4d0f-a844-0a615ccc0fea | 9b187919-20a8-4a0c-81b7-61ceef26b32f |
| 43 | Glutamine, 2,3,3,4,4-d5- (3TMS) [A178001-2H-DL--1] | Glutamine, 2,3,3,4,4-d5- (3TMS) | 1766.23376 | 266.233765 | 0.123007 | 0.037387 | 0.818182 | 144 | 0.773110 | 1edb7e5d-a1ff-4f80-aef0-2f0cec711fca | 96552132-5767-4d4c-bd70-2357a69250d9 | 36ecec27-4aa3-4423-85ed-71a09f3885b6 |
| 43 | Glucose, 3-deoxy-, D- (1MEOX) (4TMS) [A175007-ambient-D--1] | Glucose, 3-deoxy-, D- (1MEOX) (4TMS) | 1754.8269 | 254.8269 | 0.131411 | 0.036433 | 0.853535 | 169 | 0.808779 | 78a39521-cb41-49a9-a95e-86ceef124d27 | d16a1aa6-d9d9-4914-8fd8-65b5570aaf2a | b5affb01-1bef-40fd-b882-29a2cd7aa4a9 |
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Distances scores
| S12Gower-Legendre Distance | The distance measure S12GowLeg = sqrt(1 - s12) is derived from the S12 coefficient of Gower & Legendre defined as s12 = a / sqrt((a + b)(a + c)), with "a" representing the number of positions at which both spectra are in "on-state" and "b" respectively "c" representing the number of positions at which only the query spectrum or the hit spectrum are in "on-state". |
| Hamming Distance | In information theory, the Hamming distance between two strings of equal length is the number of positions for which the corresponding symbols are different. Put another way, it measures the minimum number of substitutions required to change one into the other, or the number of errors that transformed one string into the other. |
| Jaccard Distance | Number of matches (a mass with appropriate intensity in both spectra) divided by the sum of matches and mismatches (a mass where only one of both spectra has a intensity). The jaccard distance is a binary distance. |
| Dotproduct Distance | The Dotproduct distance is summing the multiplied intensities over all matching peaks within both spectra. Here, to satisfy the conditions of a metric I) non-negativity, II) identity of indiscernibles, III) symmetry and IV) subadditivity / triangle inequality, we use 1-Dotproduct. Both spectra are normalised prior to the spectral vector norm in that way, that the absolute value of the squared intensities is equal to 1. |
| Euclidean Distance | The Euclid is the square root of the sum of the squared differences over all matching peaks. |