Mercurial > repos > recetox > recetox_msfinder

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_msfinder commit c6bc00f50c232c1c7cbb2e6f838c14a0c1c20e05
author recetox
date Wed, 24 Jan 2024 13:26:32 +0000
parents 7cda9aef13f3
children
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7cda9aef13f3 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_msfinder commit f655a81cc6289f228ee7f58dc6b3e2d9eb2dc923
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1 NAME: Acetylserotonin_2TMS isomer 2
7cda9aef13f3 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_msfinder commit f655a81cc6289f228ee7f58dc6b3e2d9eb2dc923
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2 SCANNUMBER: -1
7cda9aef13f3 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_msfinder commit f655a81cc6289f228ee7f58dc6b3e2d9eb2dc923
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3 RETENTIONTIME: -1
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4 RETENTIONINDEX: 2520.736
7cda9aef13f3 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_msfinder commit f655a81cc6289f228ee7f58dc6b3e2d9eb2dc923
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5 PRECURSORMZ: 362.18381
7cda9aef13f3 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_msfinder commit f655a81cc6289f228ee7f58dc6b3e2d9eb2dc923
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6 PRECURSORTYPE: [M]+
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7 IONMODE: Positive
7cda9aef13f3 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_msfinder commit f655a81cc6289f228ee7f58dc6b3e2d9eb2dc923
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8 SPECTRUMTYPE: Centroid
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9 FORMULA: C18H30N2O2Si2
7cda9aef13f3 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_msfinder commit f655a81cc6289f228ee7f58dc6b3e2d9eb2dc923
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10 INCHIKEY: BITJWWNGDAOCJT-UHFFFAOYSA-N
7cda9aef13f3 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_msfinder commit f655a81cc6289f228ee7f58dc6b3e2d9eb2dc923
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11 INCHI:
7cda9aef13f3 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_msfinder commit f655a81cc6289f228ee7f58dc6b3e2d9eb2dc923
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12 SMILES: C[Si](C)(C)Oc1cc2c(cc1)n(cc2CC\N=C(/C)O)[Si](C)(C)C
7cda9aef13f3 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_msfinder commit f655a81cc6289f228ee7f58dc6b3e2d9eb2dc923
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13 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
7cda9aef13f3 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_msfinder commit f655a81cc6289f228ee7f58dc6b3e2d9eb2dc923
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14 COLLISIONENERGY: 70
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15 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
7cda9aef13f3 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_msfinder commit f655a81cc6289f228ee7f58dc6b3e2d9eb2dc923
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16 INSTRUMENTTYPE: GC-EI-Orbitrap
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17 IONIZATION: EI+
7cda9aef13f3 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_msfinder commit f655a81cc6289f228ee7f58dc6b3e2d9eb2dc923
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18 LICENSE: CC BY-NC
7cda9aef13f3 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_msfinder commit f655a81cc6289f228ee7f58dc6b3e2d9eb2dc923
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19 COMMENT:
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20 Num Peaks: 84
7cda9aef13f3 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_msfinder commit f655a81cc6289f228ee7f58dc6b3e2d9eb2dc923
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21 73.04681 6882
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22 74.04642 3441
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23 76.01821 5005
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24 77.02173 4634
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25 78.03387 2401
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26 78.91781 4925
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27 79.04164 36910
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28 80.91575 12768
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29 81.06992 1588
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30 89.03854 1372
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31 91.05424 1324
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32 92.06213 3591
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33 93.03666 8343
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34 94.93144 2656
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35 95.04466 8498
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36 95.93922 1565
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37 103.05418 2844
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38 104.06204 1384
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39 105.06992 2211
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40 106.89473 3073
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41 106.94908 3532
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42 108.94706 3679
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44 113.03857 1585
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45 115.05422 7216
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47 120.94707 4091
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48 120.96468 3380
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49 122.06804 4192
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50 123.93423 1315
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52 127.02392 3504
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59 164.94904 1697
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85 240.94661 1761
7cda9aef13f3 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_msfinder commit f655a81cc6289f228ee7f58dc6b3e2d9eb2dc923
recetox
parents:
diff changeset
86 254.96269 2484
7cda9aef13f3 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_msfinder commit f655a81cc6289f228ee7f58dc6b3e2d9eb2dc923
recetox
parents:
diff changeset
87 257.06641 1341
7cda9aef13f3 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_msfinder commit f655a81cc6289f228ee7f58dc6b3e2d9eb2dc923
recetox
parents:
diff changeset
88 273.14221 1338
7cda9aef13f3 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_msfinder commit f655a81cc6289f228ee7f58dc6b3e2d9eb2dc923
recetox
parents:
diff changeset
89 288.12326 15718
7cda9aef13f3 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_msfinder commit f655a81cc6289f228ee7f58dc6b3e2d9eb2dc923
recetox
parents:
diff changeset
90 289.12668 5715
7cda9aef13f3 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_msfinder commit f655a81cc6289f228ee7f58dc6b3e2d9eb2dc923
recetox
parents:
diff changeset
91 290.13898 125444
7cda9aef13f3 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_msfinder commit f655a81cc6289f228ee7f58dc6b3e2d9eb2dc923
recetox
parents:
diff changeset
92 291.14282 16150
7cda9aef13f3 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_msfinder commit f655a81cc6289f228ee7f58dc6b3e2d9eb2dc923
recetox
parents:
diff changeset
93 292.1355 12595
7cda9aef13f3 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_msfinder commit f655a81cc6289f228ee7f58dc6b3e2d9eb2dc923
recetox
parents:
diff changeset
94 293.13925 1290
7cda9aef13f3 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_msfinder commit f655a81cc6289f228ee7f58dc6b3e2d9eb2dc923
recetox
parents:
diff changeset
95 302.1391 2508
7cda9aef13f3 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_msfinder commit f655a81cc6289f228ee7f58dc6b3e2d9eb2dc923
recetox
parents:
diff changeset
96 303.14676 109060
7cda9aef13f3 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_msfinder commit f655a81cc6289f228ee7f58dc6b3e2d9eb2dc923
recetox
parents:
diff changeset
97 304.1492 19700
7cda9aef13f3 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_msfinder commit f655a81cc6289f228ee7f58dc6b3e2d9eb2dc923
recetox
parents:
diff changeset
98 305.143 7792
7cda9aef13f3 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_msfinder commit f655a81cc6289f228ee7f58dc6b3e2d9eb2dc923
recetox
parents:
diff changeset
99 306.13388 4148
7cda9aef13f3 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_msfinder commit f655a81cc6289f228ee7f58dc6b3e2d9eb2dc923
recetox
parents:
diff changeset
100 328.98126 2010
7cda9aef13f3 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_msfinder commit f655a81cc6289f228ee7f58dc6b3e2d9eb2dc923
recetox
parents:
diff changeset
101 345.1445 7128
7cda9aef13f3 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_msfinder commit f655a81cc6289f228ee7f58dc6b3e2d9eb2dc923
recetox
parents:
diff changeset
102 360.16812 2877
7cda9aef13f3 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_msfinder commit f655a81cc6289f228ee7f58dc6b3e2d9eb2dc923
recetox
parents:
diff changeset
103 362.18381 10542
7cda9aef13f3 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_msfinder commit f655a81cc6289f228ee7f58dc6b3e2d9eb2dc923
recetox
parents:
diff changeset
104 363.18671 4306