Mercurial > repos > recetox > recetox_msfinder
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_msfinder commit ad60bf881a8fd00546909c76d65ea3c6b65a4fe9
author | recetox |
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date | Fri, 01 Dec 2023 09:23:21 +0000 |
parents | 7cda9aef13f3 |
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NAME: Acetylserotonin_2TMS isomer 2 SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 2520.736 PRECURSORMZ: 362.18381 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C18H30N2O2Si2 INCHIKEY: BITJWWNGDAOCJT-UHFFFAOYSA-N INCHI: SMILES: C[Si](C)(C)Oc1cc2c(cc1)n(cc2CC\N=C(/C)O)[Si](C)(C)C AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 84 73.04681 6882 74.04642 3441 76.01821 5005 77.02173 4634 78.03387 2401 78.91781 4925 79.04164 36910 80.91575 12768 81.06992 1588 89.03854 1372 91.05424 1324 92.06213 3591 93.03666 8343 94.93144 2656 95.04466 8498 95.93922 1565 103.05418 2844 104.06204 1384 105.06992 2211 106.89473 3073 106.94908 3532 108.94706 3679 111.04412 1592 113.03857 1585 115.05422 7216 120.05695 3247 120.94707 4091 120.96468 3380 122.06804 4192 123.93423 1315 124.94194 4725 127.02392 3504 129.06982 2726 130.06831 4067 141.06976 3435 145.06465 1876 149.06238 3354 152.06189 6328 164.94904 1697 167.05533 3051 170.0343 2446 171.95171 10548 172.95517 1555 173.94968 10065 174.95305 1284 178.07762 1953 183.08034 6206 184.08812 6315 185.09143 2274 192.98021 1819 194.07246 1646 197.97484 2121 198.97534 5042 204.08408 1545 208.03126 3799 209.01154 5448 210.99068 3675 211.06046 5392 214.10466 3080 220.07869 6462 226.0417 4848 227.02208 14828 230.00099 2388 230.09961 2241 240.94661 1761 254.96269 2484 257.06641 1341 273.14221 1338 288.12326 15718 289.12668 5715 290.13898 125444 291.14282 16150 292.1355 12595 293.13925 1290 302.1391 2508 303.14676 109060 304.1492 19700 305.143 7792 306.13388 4148 328.98126 2010 345.1445 7128 360.16812 2877 362.18381 10542 363.18671 4306