Mercurial > repos > recetox > use_theoretical_mz_annotations

annotate test-data/input.msp @ 5:c68193aed29e draft default tip

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit a57d984a9850c1faa44b6948981eb1303881ba9c
author recetox
date Thu, 14 Aug 2025 12:44:45 +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 14.99
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
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diff changeset
22 29 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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23 39 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 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 14.99
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
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26 51 14.99
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
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27 52 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 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
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29 54 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 55 128.88
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
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31 63 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 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
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33 66 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 33.97
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
35 77 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 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 29.97
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
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38 81 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 82 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 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 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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42 90 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 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 17.98
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
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45 93 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 48.96
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
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47 102 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
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48 103 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 43.96
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
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50 105 27.97
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
51 106 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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52 107 17.98
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
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53 115 77.93
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
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54 116 27.97
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
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55 117 117.89 "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:
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56 118 180.84 "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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57 119 63.94
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
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58 120 26.98
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
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59 127 15.99
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
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60 128 18.98
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
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61 129 11.99
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
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62 130 155.86 "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
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diff changeset
63 131 77.93
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
64 132 326.71 "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 82.93
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
66 134 17.98
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
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67 135 14.99
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
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68 143 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 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
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diff changeset
70 145 18.98
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
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parents:
diff changeset
71 146 16.98
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
72 147 29.97
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
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diff changeset
73 148 25.98
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
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74 156 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 16.98
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
76 158 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 56.95
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
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parents:
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78 160 24.98
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
79 161 22.98
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
80 162 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
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diff changeset
81 163 56.95
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
82 174 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
83 175 386.65
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
84 176 101.91
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
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parents:
diff changeset
85 177 9.99
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
86 186 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
87 202 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
88 203 999
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
89 204 803.28
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
90 205 97.91
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
91 286 168.85
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
92 287 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 10.99
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
115 39 25.98
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
116 50 56.95
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
117 51 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 15.99
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
119 53 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 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 69.94
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
122 63 320.71 "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 21.98
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
124 72 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 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 50.95
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
127 75 128.88 "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 40.96
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
129 77 150.86 "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 13.99
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
131 82 12.99
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
132 85 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 10.99
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
134 87 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 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 11.99
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
137 91 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 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 98 131.88
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
140 99 62.94
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
141 100 48.96
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
142 101 136.88 "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
143 102 150.86
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
144 103 276.75 "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 23.98
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
146 110 11.99
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
147 111 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 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 14.99
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
150 114 16.98
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
151 125 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
152 126 404.64
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
153 127 66.94
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
154 128 133.88
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
155 129 16.98
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
156 136 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 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
158 138 578.48
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
159 139 91.92
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
160 140 187.83
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
161 141 20.98
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
162 152 13.99
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
163 154 999
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
164 155 133.88
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
165 156 320.71 "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 42.96
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
167 163 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
168 165 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 15.99
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
170 167 12.99
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
171 176 9.99
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
172 180 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
173 181 204.82 "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 37.97
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
175 183 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 9.99
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
177 257 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 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 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 17.98
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
181 291 153.86 "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
182 292 260.76 "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
183 293 135.88
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
184 294 165.85
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
185 295 41.96
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
186 296 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 18.98
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
209 50 44.96
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
210 51 202.82 "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 12.99
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
212 62 26.98
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
213 63 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 15.99
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
215 74 28.97
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
216 75 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 76 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 77 986.11 "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 67.94
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
220 86 32.97
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
221 87 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 23.98
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
223 89 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 13.99
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
225 98 12.99
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
226 99 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
227 105 999 "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 76.93
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
229 107 9.99
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
230 110 10.99
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
231 111 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 11.99
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
233 113 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 11.99
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
235 122 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 9.99
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
237 137 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 69.94
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
239 139 764.31
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
240 140 89.92
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
241 150 68.94
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
242 151 24.98
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
243 157 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 10.99
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
245 189 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
246 195 198.82 "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 27.97
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
248 213 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 53.95
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
250 216 13.99
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
251 223 199.82
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
252 224 32.97
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
253 226 10.99
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
254 228 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 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
256 244 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 15.99
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
258 254 11.99
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
259 255 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 24.98
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
261 271 407.63
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
262 272 228.79
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
263 273 38.96
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
264 282 20.98
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
265 283 34.97
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
266 299 108.9
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
267 300 684.38
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
268 301 147.87
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
269 302 18.98
d75b6626e18a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 0cf8472dcae85c81bc91332a1c9be5e54289a34c
recetox
parents:
diff changeset
270