Mercurial > repos > recetox > recetox_msfinder
comparison test-data/test.msp @ 0:7cda9aef13f3 draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_msfinder commit f655a81cc6289f228ee7f58dc6b3e2d9eb2dc923
| author | recetox |
|---|---|
| date | Tue, 13 Dec 2022 13:26:29 +0000 |
| parents | |
| children |
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| -1:000000000000 | 0:7cda9aef13f3 |
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| 1 NAME: Acetylserotonin_2TMS isomer 2 | |
| 2 SCANNUMBER: -1 | |
| 3 RETENTIONTIME: -1 | |
| 4 RETENTIONINDEX: 2520.736 | |
| 5 PRECURSORMZ: 362.18381 | |
| 6 PRECURSORTYPE: [M]+ | |
| 7 IONMODE: Positive | |
| 8 SPECTRUMTYPE: Centroid | |
| 9 FORMULA: C18H30N2O2Si2 | |
| 10 INCHIKEY: BITJWWNGDAOCJT-UHFFFAOYSA-N | |
| 11 INCHI: | |
| 12 SMILES: C[Si](C)(C)Oc1cc2c(cc1)n(cc2CC\N=C(/C)O)[Si](C)(C)C | |
| 13 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
| 14 COLLISIONENERGY: 70 | |
| 15 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
| 16 INSTRUMENTTYPE: GC-EI-Orbitrap | |
| 17 IONIZATION: EI+ | |
| 18 LICENSE: CC BY-NC | |
| 19 COMMENT: | |
| 20 Num Peaks: 84 | |
| 21 73.04681 6882 | |
| 22 74.04642 3441 | |
| 23 76.01821 5005 | |
| 24 77.02173 4634 | |
| 25 78.03387 2401 | |
| 26 78.91781 4925 | |
| 27 79.04164 36910 | |
| 28 80.91575 12768 | |
| 29 81.06992 1588 | |
| 30 89.03854 1372 | |
| 31 91.05424 1324 | |
| 32 92.06213 3591 | |
| 33 93.03666 8343 | |
| 34 94.93144 2656 | |
| 35 95.04466 8498 | |
| 36 95.93922 1565 | |
| 37 103.05418 2844 | |
| 38 104.06204 1384 | |
| 39 105.06992 2211 | |
| 40 106.89473 3073 | |
| 41 106.94908 3532 | |
| 42 108.94706 3679 | |
| 43 111.04412 1592 | |
| 44 113.03857 1585 | |
| 45 115.05422 7216 | |
| 46 120.05695 3247 | |
| 47 120.94707 4091 | |
| 48 120.96468 3380 | |
| 49 122.06804 4192 | |
| 50 123.93423 1315 | |
| 51 124.94194 4725 | |
| 52 127.02392 3504 | |
| 53 129.06982 2726 | |
| 54 130.06831 4067 | |
| 55 141.06976 3435 | |
| 56 145.06465 1876 | |
| 57 149.06238 3354 | |
| 58 152.06189 6328 | |
| 59 164.94904 1697 | |
| 60 167.05533 3051 | |
| 61 170.0343 2446 | |
| 62 171.95171 10548 | |
| 63 172.95517 1555 | |
| 64 173.94968 10065 | |
| 65 174.95305 1284 | |
| 66 178.07762 1953 | |
| 67 183.08034 6206 | |
| 68 184.08812 6315 | |
| 69 185.09143 2274 | |
| 70 192.98021 1819 | |
| 71 194.07246 1646 | |
| 72 197.97484 2121 | |
| 73 198.97534 5042 | |
| 74 204.08408 1545 | |
| 75 208.03126 3799 | |
| 76 209.01154 5448 | |
| 77 210.99068 3675 | |
| 78 211.06046 5392 | |
| 79 214.10466 3080 | |
| 80 220.07869 6462 | |
| 81 226.0417 4848 | |
| 82 227.02208 14828 | |
| 83 230.00099 2388 | |
| 84 230.09961 2241 | |
| 85 240.94661 1761 | |
| 86 254.96269 2484 | |
| 87 257.06641 1341 | |
| 88 273.14221 1338 | |
| 89 288.12326 15718 | |
| 90 289.12668 5715 | |
| 91 290.13898 125444 | |
| 92 291.14282 16150 | |
| 93 292.1355 12595 | |
| 94 293.13925 1290 | |
| 95 302.1391 2508 | |
| 96 303.14676 109060 | |
| 97 304.1492 19700 | |
| 98 305.143 7792 | |
| 99 306.13388 4148 | |
| 100 328.98126 2010 | |
| 101 345.1445 7128 | |
| 102 360.16812 2877 | |
| 103 362.18381 10542 | |
| 104 363.18671 4306 |