Mercurial > repos > recetox > use_theoretical_mz_annotations

annotate test-data/output_plus_no_annotated.msp @ 3:b3d41b1fcb18 draft default tip

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 94322884bede7ddb9f2a9166952dd0115bdb4e49
author recetox
date Thu, 26 Sep 2024 13:02:58 +0000
parents d75b6626e18a
children
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
rev   line source
0
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
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1 NAME: 3-(4-Aminophenyl)-3-cyclohexylpiperidine-2,6-dione
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
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2 SCANNUMBER: -1
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
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3 RETENTIONTIME: 0
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
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4 RETENTIONINDEX: 0
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
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5 PRECURSORMZ: 286
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
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6 PRECURSORTYPE: [M]+.
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
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7 IONMODE: Positive
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
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8 SPECTRUMTYPE: Centroid
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
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9 FORMULA: C17H22N2O2
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
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10 INCHIKEY:
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
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11 INCHI: InChI=1S/C17H22N2O2/c18-14-8-6-13(7-9-14)17(12-4-2-1-3-5-12)11-10-15(20)19-16(17)21/h6-9,12H,1-5,10-11,18H2,(H,19,20,21)
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
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12 SMILES: Nc1ccc(cc1)C2(CCC(=O)NC2=O)C3CCCCC3
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
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13 AUTHORS:
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
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14 COLLISIONENERGY: 40
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
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15 INSTRUMENT:
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
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16 INSTRUMENTTYPE:
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
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17 IONIZATION:
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
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18 LICENSE:
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
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19 COMMENT:
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
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20 Num Peaks: 72
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
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21 27.0 14.99
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
22 29.002191 15.99 "Theoretical m/z 29.002191, Mass diff 0.002 (75.56 ppm), SMILES O=C, Annotation [CH2O-H]+, Rule of HR True"
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
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diff changeset
23 39.0 34.97
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
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24 41.002191 93.92 "Theoretical m/z 41.002191, Mass diff 0.002 (53.44 ppm), SMILES O=CC, Annotation [C2H4O-3H]+, Rule of HR True"
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
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diff changeset
25 42.0 14.99
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
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26 51.0 14.99
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
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27 52.0 10.99
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
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28 53.00274 23.98 "Theoretical m/z 53.00274, Mass diff 0.002 (0 ppm), Formula C3HO"
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
29 53.997989 34.97 "Theoretical m/z 53.997989, Mass diff -0.003 (0 ppm), Formula C2NO"
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
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30 55.0 128.88
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
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31 63.0 9.99
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
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32 65.00274 39.96 "Theoretical m/z 65.00274, Mass diff 0.002 (0 ppm), Formula C4HO"
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
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diff changeset
33 66.0 16.98
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
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34 67.0 33.97
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
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35 77.00274 55.95 "Theoretical m/z 77.00274, Mass diff 0.002 (0 ppm), Formula C5HO"
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
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36 78.0 19.98
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
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37 79.0 29.97
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
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38 80.997654 12.99 "Theoretical m/z 80.997654, Mass diff -0.003 (0 ppm), Formula C4HO2"
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
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39 81.992903 25.98 "Theoretical m/z 81.992903, Mass diff -0.008 (0 ppm), Formula C3NO2"
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
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40 83.0 17.98
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
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41 89.00274 18.98 "Theoretical m/z 89.00274, Mass diff 0.002 (0 ppm), Formula C6HO"
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
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diff changeset
42 90.0 12.99
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
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43 91.0 53.95
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
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44 92.0 17.98
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
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45 92.997654 58.95 "Theoretical m/z 92.997654, Mass diff -0.003 (0 ppm), Formula C5HO2"
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
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46 94.0 48.96
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
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47 101.997989 10.99 "Theoretical m/z 101.997989, Mass diff -0.003 (0 ppm), Formula C6NO"
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
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diff changeset
48 103.0 30.97
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
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49 104.0 43.96
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
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diff changeset
50 105.0 27.97
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
51 105.992903 77.93 "Theoretical m/z 105.992903, Mass diff -0.008 (0 ppm), Formula C5NO2"
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
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diff changeset
52 107.0 17.98
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
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diff changeset
53 115.0 77.93
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
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diff changeset
54 116.0 27.97
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
55 116.997654 117.89 "Theoretical m/z 116.997654, Mass diff -0.003 (0 ppm), Formula C7HO2"
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
56 117.992903 180.84 "Theoretical m/z 117.992903, Mass diff -0.008 (0 ppm), Formula C6NO2"
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
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diff changeset
57 119.0 63.94
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
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diff changeset
58 120.0 26.98
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
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diff changeset
59 127.0 15.99
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
60 128.0 18.98
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
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diff changeset
61 129.0 11.99
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
62 129.992903 155.86 "Theoretical m/z 129.992903, Mass diff -0.008 (0 ppm), Formula C7NO2"
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
63 131.0 77.93
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
64 132.0 326.71 "Theoretical m/z 132, Mass diff -0.001 (0 ppm), Formula C11"
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
65 133.0 82.93
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
66 134.0 17.98
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
67 135.0 14.99
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
68 143.0 41.96
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
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69 144.0 45.96 "Theoretical m/z 144, Mass diff -0.001 (0 ppm), Formula C12"
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
70 145.0 18.98
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
71 146.0 16.98
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
72 147.0 29.97
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
73 148.0 25.98
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
74 156.008 20.98 "Theoretical m/z 156.008, Mass diff 0.008 (51.28 ppm), SMILES O=CNC(=O)CC=1C=CC=CC=1, Annotation [C9H9NO2-7H]+, Rule of HR True"
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
75 157.0 16.98
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
76 158.003074 25.98 "Theoretical m/z 158.003074, Mass diff 0.003 (0 ppm), Formula C12N"
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
77 159.0 56.95
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
78 160.0 24.98
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
79 161.0 22.98
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
80 161.997989 84.92 "Theoretical m/z 161.997989, Mass diff -0.003 (0 ppm), Formula C11NO"
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
81 163.0 56.95
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
82 173.997989 11.99 "Theoretical m/z 173.997989, Mass diff -0.003 (0 ppm), Formula C12NO"
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
83 175.0 386.65
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
84 176.0 101.91
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
85 177.0 9.99
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
86 185.997989 17.98 "Theoretical m/z 185.997989, Mass diff -0.003 (0 ppm), Formula C13NO"
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
87 201.992903 17.98 "Theoretical m/z 201.992903, Mass diff -0.008 (0 ppm), Formula C13NO2"
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
88 203.0 999.0
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
89 204.0 803.28
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
90 205.0 97.91
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
91 286.0 168.85
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
92 287.0 32.97
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
93
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
94 NAME: 1-(5-Chloro-2-hydroxyphenyl)-3-(4-chlorophenyl)-2-propen-1-one
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
95 SCANNUMBER: -1
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
96 RETENTIONTIME: 0
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
97 RETENTIONINDEX: 0
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
98 PRECURSORMZ: 292
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
99 PRECURSORTYPE: [M]+.
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
100 IONMODE: Positive
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
101 SPECTRUMTYPE: Centroid
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
102 FORMULA: C15H10Cl2O2
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
103 INCHIKEY:
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
104 INCHI: InChI=1S/C15H10Cl2O2/c16-11-4-1-10(2-5-11)3-7-14(18)13-9-12(17)6-8-15(13)19/h1-9,19H/b7-3+
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
105 SMILES: Oc1ccc(Cl)cc1C(=O)\C=C\c2ccc(Cl)cc2
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
106 AUTHORS:
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
107 COLLISIONENERGY: 40
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
108 INSTRUMENT:
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
109 INSTRUMENTTYPE:
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
110 IONIZATION:
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
111 LICENSE:
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
112 COMMENT:
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
113 Num Peaks: 73
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
114 38.0 10.99
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
115 39.0 25.98
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
116 50.0 56.95
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
117 51.000153 88.92 "Theoretical m/z 51.000153, Mass diff 0 (0 ppm), Formula CH4Cl"
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
118 52.0 15.99
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
119 53.002191 26.98 "Theoretical m/z 53.002191, Mass diff 0.002 (41.34 ppm), SMILES O=CC=C, Annotation [C3H4O-3H]+, Rule of HR True"
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
120 61.007825 19.98 "Theoretical m/z 61.007825, Mass diff 0.007 (0 ppm), Formula C5H"
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
121 62.0 69.94
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
122 63.000153 320.71 "Theoretical m/z 63.000153, Mass diff 0 (0 ppm), Formula C2H4Cl"
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
123 64.0 21.98
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
124 71.999453 10.99 "Theoretical m/z 71.999453, Mass diff 0.001 (7.6 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-6H]+, Rule of HR False"
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
125 73.007278 35.97 "Theoretical m/z 73.007278, Mass diff 0.007 (99.69 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-5H]+, Rule of HR True"
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
126 74.0 50.95
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
127 75.000153 128.88 "Theoretical m/z 75.000153, Mass diff 0 (0 ppm), Formula C3H4Cl"
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
128 76.0 40.96
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
129 77.00274 150.86 "Theoretical m/z 77.00274, Mass diff 0.002 (0 ppm), Formula C5HO"
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
130 78.0 13.99
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
131 82.0 12.99
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
132 85.007825 10.99 "Theoretical m/z 85.007825, Mass diff 0.007 (0 ppm), Formula C7H"
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
133 86.0 10.99
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
134 87.000153 13.99 "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl"
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
135 89.00274 44.96 "Theoretical m/z 89.00274, Mass diff 0.002 (0 ppm), Formula C6HO"
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
136 90.0 11.99
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
137 90.995067 22.98 "Theoretical m/z 90.995067, Mass diff -0.005 (0 ppm), Formula C3H4ClO"
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
138 97.005632 22.98 "Theoretical m/z 97.005632, Mass diff 0.005 (0 ppm), Formula C2H6ClO2"
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
139 98.0 131.88
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
140 99.0 62.94
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
141 100.0 48.96
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
142 101.002189 136.88 "Theoretical m/z 101.002189, Mass diff 0.002 (21.67 ppm), SMILES O=CC=1C=CC=CC=1, Annotation [C7H6O-5H]+, Rule of HR True"
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
143 102.0 150.86
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
144 102.995067 276.75 "Theoretical m/z 102.995067, Mass diff -0.005 (0 ppm), Formula C4H4ClO"
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
145 104.0 23.98
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
146 110.0 11.99
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
147 110.999607 32.97 "Theoretical m/z 110.999607, Mass diff 0 (3.54 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True"
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
148 112.007432 38.96 "Theoretical m/z 112.007432, Mass diff 0.007 (66.36 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl]+, Rule of HR False"
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
149 113.0 14.99
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
150 114.0 16.98
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
151 125.00274 63.94 "Theoretical m/z 125.00274, Mass diff 0.002 (0 ppm), Formula C9HO"
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
152 126.0 404.64
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
153 127.0 66.94
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
154 128.0 133.88
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
155 129.0 16.98
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
156 136.007422 16.98 "Theoretical m/z 136.007422, Mass diff 0.007 (54.57 ppm), SMILES C=CC=1C=CC(=CC=1)Cl, Annotation [C8H7Cl-2H]+, Rule of HR False"
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
157 137.00274 67.94 "Theoretical m/z 137.00274, Mass diff 0.002 (0 ppm), Formula C10HO"
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
158 138.0 578.48
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
159 139.0 91.92
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
160 140.0 187.83
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
161 141.0 20.98
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
162 152.0 13.99
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
163 154.0 999.0
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
164 155.0 133.88
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
165 155.997254 320.71 "Theoretical m/z 155.997254, Mass diff 0.003 (17.6 ppm), SMILES O=CC=1C=C(C=CC=1(O))Cl, Annotation [C7H5ClO2]+, Rule of HR False"
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
166 157.0 42.96
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
167 162.994516 10.99 "Theoretical m/z 162.994516, Mass diff 0.005 (33.65 ppm), SMILES O=C(C=C)C1=CC=CC(=C1)Cl, Annotation [C9H7ClO-3H]+, Rule of HR True"
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
168 164.997654 67.94 "Theoretical m/z 164.997654, Mass diff -0.003 (0 ppm), Formula C11HO2"
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
169 166.0 15.99
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
170 167.0 12.99
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
171 176.0 9.99
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
172 179.99726 54.95 "Theoretical m/z 179.99726, Mass diff 0.003 (15.22 ppm), SMILES O=C(C=C)C=1C=C(C=CC=1(O))Cl, Annotation [C9H7ClO2-2H]+, Rule of HR False"
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
173 181.005085 204.82 "Theoretical m/z 181.005085, Mass diff 0.005 (28.09 ppm), SMILES O=C(C=C)C=1C=C(C=CC=1(O))Cl, Annotation [C9H7ClO2-H]+, Rule of HR True"
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
174 182.0 37.97
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
175 183.000153 66.94 "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl"
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
176 194.0 9.99
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
177 256.992481 54.95 "Theoretical m/z 256.992481, Mass diff -0.008 (0 ppm), Formula C15H7Cl2"
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
178 259.008131 17.98 "Theoretical m/z 259.008131, Mass diff 0.008 (0 ppm), Formula C15H9Cl2"
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
179 275.002491 27.97 "Theoretical m/z 275.002491, Mass diff 0.002 (9.06 ppm), SMILES O=C(C=CC=1C=CC(=CC=1)Cl)C2=CC=CC(=C2)Cl, Annotation [C15H10Cl2O-H]+, Rule of HR True"
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
180 277.0 17.98
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
181 290.99796 153.86 "Theoretical m/z 290.99796, Mass diff -0.003 (0 ppm), Formula C15H9Cl2O2"
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
182 292.00525 260.76 "Theoretical m/z 292.00525, Mass diff 0.005 (17.98 ppm), SMILES O=C(C=CC=1C=CC(=CC=1)Cl)C=2C=C(C=CC=2(O))Cl, Annotation [C15H10Cl2O2]+, Rule of HR False"
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
183 293.0 135.88
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
184 294.0 165.85
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
185 295.0 41.96
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
186 296.0 29.97
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
187
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
188 NAME: 3-Benzoylbenzo[f]coumarin
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
189 SCANNUMBER: -1
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
190 RETENTIONTIME: 0
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
191 RETENTIONINDEX: 0
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
192 PRECURSORMZ: 300
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
193 PRECURSORTYPE: [M]+.
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
194 IONMODE: Positive
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
195 SPECTRUMTYPE: Centroid
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
196 FORMULA: C20H12O3
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
197 INCHIKEY:
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
198 INCHI: InChI=1S/C20H12O3/c21-19(14-7-2-1-3-8-14)17-12-16-15-9-5-4-6-13(15)10-11-18(16)23-20(17)22/h1-12H
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
199 SMILES: O=C1Oc2ccc3ccccc3c2C=C1C(=O)c4ccccc4
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
200 AUTHORS:
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
201 COLLISIONENERGY: 40
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
202 INSTRUMENT:
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
203 INSTRUMENTTYPE:
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
204 IONIZATION:
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
205 LICENSE:
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
206 COMMENT:
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
207 Num Peaks: 62
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
208 39.0 18.98
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
209 50.0 44.96
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
210 51.008219 202.82 "Theoretical m/z 51.008219, Mass diff 0.008 (0 ppm), Formula H3O3"
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
211 52.0 12.99
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
212 62.0 26.98
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
213 63.008219 80.93 "Theoretical m/z 63.008219, Mass diff 0.008 (0 ppm), Formula CH3O3"
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
214 65.0 15.99
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
215 74.0 28.97
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
216 75.008219 32.97 "Theoretical m/z 75.008219, Mass diff 0.008 (0 ppm), Formula C2H3O3"
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
217 75.994915 32.97 "Theoretical m/z 75.994915, Mass diff -0.006 (0 ppm), Formula C5O"
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
218 77.00274 986.11 "Theoretical m/z 77.00274, Mass diff 0.002 (0 ppm), Formula C5HO"
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
219 78.0 67.94
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
220 86.0 32.97
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
221 87.007668 47.96 "Theoretical m/z 87.007668, Mass diff 0.008 (88.14 ppm), SMILES O=CCC(=O)O, Annotation [C3H3O3]+, Rule of HR False"
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
222 88.0 23.98
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
223 89.00274 62.94 "Theoretical m/z 89.00274, Mass diff 0.002 (0 ppm), Formula C6HO"
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
224 94.0 13.99
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
225 98.0 12.99
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
226 99.007674 12.99 "Theoretical m/z 99.007674, Mass diff 0.008 (77.51 ppm), SMILES O=CC(C(=O)O)C, Annotation [C4H5O3-2H]+, Rule of HR False"
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
227 104.997654 999.0 "Theoretical m/z 104.997654, Mass diff -0.003 (0 ppm), Formula C6HO2"
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
228 106.0 76.93
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
229 107.0 9.99
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
230 110.0 10.99
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
231 111.008219 13.99 "Theoretical m/z 111.008219, Mass diff 0.008 (0 ppm), Formula C5H3O3"
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
232 112.0 11.99
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
233 113.00274 68.94 "Theoretical m/z 113.00274, Mass diff 0.002 (0 ppm), Formula C8HO"
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
234 114.0 11.99
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
235 122.000394 14.99 "Theoretical m/z 122.000394, Mass diff 0 (0 ppm), Formula C6H2O3"
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
236 126.0 9.99
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
237 137.00274 54.95 "Theoretical m/z 137.00274, Mass diff 0.002 (0 ppm), Formula C10HO"
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
238 138.0 69.94
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
239 139.0 764.31
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
240 140.0 89.92
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
241 150.0 68.94
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
242 151.0 24.98
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
243 157.007825 17.98 "Theoretical m/z 157.007825, Mass diff 0.007 (0 ppm), Formula C13H"
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
244 187.0 10.99
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
245 188.997654 10.99 "Theoretical m/z 188.997654, Mass diff -0.003 (0 ppm), Formula C13HO2"
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
246 195.008219 198.82 "Theoretical m/z 195.008219, Mass diff 0.008 (0 ppm), Formula C12H3O3"
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
247 196.0 27.97
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
248 212.997654 32.97 "Theoretical m/z 212.997654, Mass diff -0.003 (0 ppm), Formula C15HO2"
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
249 215.0 53.95
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
250 216.0 13.99
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
251 223.0 199.82
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
252 224.0 32.97
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
253 226.0 10.99
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
254 228.0 15.99 "Theoretical m/z 228, Mass diff -0.001 (0 ppm), Formula C19"
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
255 243.008219 23.98 "Theoretical m/z 243.008219, Mass diff 0.008 (0 ppm), Formula C16H3O3"
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
256 243.994915 90.92 "Theoretical m/z 243.994915, Mass diff -0.006 (0 ppm), Formula C19O"
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
257 245.0 15.99
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
258 254.0 11.99
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
259 255.008219 49.95 "Theoretical m/z 255.008219, Mass diff 0.008 (0 ppm), Formula C17H3O3"
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
260 256.0 24.98
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
261 271.0 407.63
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
262 272.0 228.79
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
263 273.0 38.96
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
264 282.0 20.98
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
265 283.0 34.97
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
266 299.0 108.9
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
267 300.0 684.38
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
268 301.0 147.87
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
269 302.0 18.98
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
270