Mercurial > repos > recetox > matchms_split
annotate test-data/similarity/rcx_gc-ei_ms_subset.msp @ 5:97be845e45c2 draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
author | recetox |
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date | Thu, 12 Oct 2023 13:27:42 +0000 |
parents | 0cf68b536cd1 |
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rev | line source |
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0cf68b536cd1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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1 NAME: Phenanthrene |
0cf68b536cd1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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2 SCANNUMBER: -1 |
0cf68b536cd1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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3 RETENTIONTIME: -1 |
0cf68b536cd1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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4 RETENTIONINDEX: 1832.9 |
0cf68b536cd1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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5 PRECURSORMZ: 178.0775 |
0cf68b536cd1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
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6 PRECURSORTYPE: [M]+ |
0cf68b536cd1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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7 IONMODE: Positive |
0cf68b536cd1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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8 SPECTRUMTYPE: Centroid |
0cf68b536cd1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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9 FORMULA: C14H10 |
0cf68b536cd1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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10 INCHIKEY: YNPNZTXNASCQKK-UHFFFAOYSA-N |
0cf68b536cd1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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11 INCHI: |
0cf68b536cd1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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12 SMILES: C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2 |
0cf68b536cd1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
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changeset
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13 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) |
0cf68b536cd1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
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14 COLLISIONENERGY: 70eV |
0cf68b536cd1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
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15 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS |
0cf68b536cd1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
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16 INSTRUMENTTYPE: GC-EI-Orbitrap |
0cf68b536cd1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
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17 IONIZATION: EI+ |
0cf68b536cd1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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18 LICENSE: CC BY-NC |
0cf68b536cd1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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19 COMMENT: |
0cf68b536cd1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
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20 Num Peaks: 19 |
0cf68b536cd1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
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21 74.01508 137808 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" |
0cf68b536cd1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
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22 75.02295 278714 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" |
0cf68b536cd1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
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23 76.03075 608417 "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4" |
0cf68b536cd1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
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24 87.02295 304266 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" |
0cf68b536cd1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
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changeset
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25 88.03076 497050 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" |
0cf68b536cd1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
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26 89.03857 441168 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" |
0cf68b536cd1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
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27 98.01511 150478 |
0cf68b536cd1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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28 150.04633 868927 |
0cf68b536cd1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
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29 151.05415 546351 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" |
0cf68b536cd1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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30 152.0619 2275502 |
0cf68b536cd1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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31 153.06528 276320 |
0cf68b536cd1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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32 169.06468 272559 |
0cf68b536cd1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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33 174.04636 365846 |
0cf68b536cd1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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34 175.05423 272039 "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7" |
0cf68b536cd1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
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35 176.062 3370523 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" |
0cf68b536cd1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
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36 177.06982 1751846 "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9" |
0cf68b536cd1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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37 178.0775 13724432 "Theoretical m/z 178.077698, Mass diff 0 (1.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=CC=CC32, Annotation [C14H10]+, Rule of HR False" |
0cf68b536cd1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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38 179.08078 2250119 |
0cf68b536cd1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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39 180.08412 138203 |
0cf68b536cd1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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40 |
0cf68b536cd1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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41 NAME: Anthracene |
0cf68b536cd1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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42 SCANNUMBER: -1 |
0cf68b536cd1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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43 RETENTIONTIME: -1 |
0cf68b536cd1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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44 RETENTIONINDEX: 1844.4 |
0cf68b536cd1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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45 PRECURSORMZ: 178.07754 |
0cf68b536cd1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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46 PRECURSORTYPE: [M]+ |
0cf68b536cd1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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47 IONMODE: Positive |
0cf68b536cd1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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48 SPECTRUMTYPE: Centroid |
0cf68b536cd1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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49 FORMULA: C14H10 |
0cf68b536cd1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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50 INCHIKEY: MWPLVEDNUUSJAV-UHFFFAOYSA-N |
0cf68b536cd1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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51 INCHI: |
0cf68b536cd1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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52 SMILES: C1=CC2=CC3=C(C=CC=C3)C=C2C=C1 |
0cf68b536cd1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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53 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) |
0cf68b536cd1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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54 COLLISIONENERGY: 70eV |
0cf68b536cd1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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55 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS |
0cf68b536cd1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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56 INSTRUMENTTYPE: GC-EI-Orbitrap |
0cf68b536cd1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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57 IONIZATION: EI+ |
0cf68b536cd1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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58 LICENSE: CC BY-NC |
0cf68b536cd1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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59 COMMENT: |
0cf68b536cd1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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60 Num Peaks: 21 |
0cf68b536cd1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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61 74.0151 117371 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" |
0cf68b536cd1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
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62 75.02296 245305 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" |
0cf68b536cd1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
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63 76.03077 632686 "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4" |
0cf68b536cd1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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64 87.02297 236214 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" |
0cf68b536cd1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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65 88.03078 347832 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" |
0cf68b536cd1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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66 89.0386 507288 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" |
0cf68b536cd1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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67 91.05425 130861 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" |
0cf68b536cd1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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68 126.04636 128356 |
0cf68b536cd1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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69 149.04478 126331 |
0cf68b536cd1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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70 150.04637 641829 |
0cf68b536cd1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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71 151.05415 403195 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" |
0cf68b536cd1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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72 152.06195 1369833 |
0cf68b536cd1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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73 153.06534 175290 |
0cf68b536cd1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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74 169.06471 228827 |
0cf68b536cd1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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75 174.04639 255716 |
0cf68b536cd1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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76 175.05423 198784 "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7" |
0cf68b536cd1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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77 176.06204 2563053 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" |
0cf68b536cd1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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78 177.06984 1182037 "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9" |
0cf68b536cd1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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79 178.07754 11002398 "Theoretical m/z 178.077698, Mass diff 0 (0.89 ppm), SMILES C=1C=CC=2C=C3C=CC=CC3=CC2C1, Annotation [C14H10]+, Rule of HR False" |
0cf68b536cd1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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80 179.08081 1778803 |
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81 180.08418 132922 |
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82 |
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83 NAME: Fluoranthene |
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84 SCANNUMBER: -1 |
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85 RETENTIONTIME: -1 |
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86 RETENTIONINDEX: 2102.7 |
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87 PRECURSORMZ: 202.07756 |
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88 PRECURSORTYPE: [M]+ |
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89 IONMODE: Positive |
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90 SPECTRUMTYPE: Centroid |
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91 FORMULA: C16H10 |
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92 INCHIKEY: GVEPBJHOBDJJJI-UHFFFAOYSA-N |
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93 INCHI: |
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94 SMILES: C1=CC2=C(C=C1)C1=C3C2=CC=CC3=CC=C1 |
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95 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) |
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96 COLLISIONENERGY: 70eV |
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97 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS |
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98 INSTRUMENTTYPE: GC-EI-Orbitrap |
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99 IONIZATION: EI+ |
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100 LICENSE: CC BY-NC |
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101 COMMENT: |
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102 Num Peaks: 17 |
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103 75.02299 112456 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" |
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104 87.02298 183640 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" |
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105 88.03079 367434 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" |
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106 99.02296 124952 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" |
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107 100.03078 376079 |
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108 101.03863 381288 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5" |
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109 150.04642 86059 |
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110 174.04634 246963 |
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111 176.06194 141676 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" |
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112 198.0464 244370 |
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113 199.05429 285767 "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7" |
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114 200.06207 1958890 |
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115 201.06982 1103710 "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9" |
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116 202.07756 8104188 "Theoretical m/z 202.077698, Mass diff 0 (0.69 ppm), SMILES C1=CC=C2C(=C1)C3=CC=CC4=CC=CC2=C43, Annotation [C16H10]+, Rule of HR False" |
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117 203.08084 1377015 |
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118 204.08421 98067 |
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119 219.08043 186623 |
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120 |
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121 NAME: Pyrene |
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122 SCANNUMBER: -1 |
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123 RETENTIONTIME: -1 |
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124 RETENTIONINDEX: 2154.5 |
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125 PRECURSORMZ: 202.07759 |
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126 PRECURSORTYPE: [M]+ |
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127 IONMODE: Positive |
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128 SPECTRUMTYPE: Centroid |
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129 FORMULA: C16H10 |
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130 INCHIKEY: BBEAQIROQSPTKN-UHFFFAOYSA-N |
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131 INCHI: |
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132 SMILES: C1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1 |
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133 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) |
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134 COLLISIONENERGY: 70eV |
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135 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS |
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136 INSTRUMENTTYPE: GC-EI-Orbitrap |
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137 IONIZATION: EI+ |
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138 LICENSE: CC BY-NC |
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139 COMMENT: |
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140 Num Peaks: 16 |
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141 87.02299 147113 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" |
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142 88.0308 305149 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" |
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143 99.02298 137042 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" |
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144 100.0308 508914 |
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145 101.03864 472094 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5" |
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146 101.54032 82430 |
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147 150.04637 80741 |
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148 174.04631 212706 |
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|
149 198.04643 262925 |
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150 199.05429 295144 "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7" |
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151 200.06209 1960712 |
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152 201.06982 1270466 "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9" |
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153 202.07759 7974712 "Theoretical m/z 202.077698, Mass diff 0 (0.54 ppm), SMILES C=1C=C2C=CC3=CC=CC=4C=CC(C1)=C2C34, Annotation [C16H10]+, Rule of HR False" |
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|
154 203.08086 1335645 |
0cf68b536cd1
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155 204.0843 121774 |
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156 219.08044 182944 |
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157 |
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158 NAME: para-Terphenyl |
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159 SCANNUMBER: -1 |
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160 RETENTIONTIME: -1 |
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161 RETENTIONINDEX: 2207.5 |
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162 PRECURSORMZ: 230.10886 |
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163 PRECURSORTYPE: [M]+ |
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164 IONMODE: Positive |
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165 SPECTRUMTYPE: Centroid |
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166 FORMULA: C18H14 |
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167 INCHIKEY: XJKSTNDFUHDPQJ-UHFFFAOYSA-N |
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168 INCHI: |
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169 SMILES: C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3 |
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170 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) |
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171 COLLISIONENERGY: 70eV |
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172 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS |
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173 INSTRUMENTTYPE: GC-EI-Orbitrap |
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174 IONIZATION: EI+ |
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175 LICENSE: CC BY-NC |
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176 COMMENT: |
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177 Num Peaks: 25 |
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178 88.03077 233962 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" |
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179 101.03861 353544 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5" |
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180 113.03854 437845 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" |
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181 115.05423 690291 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" |
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182 128.062 293046 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" |
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183 151.05412 266397 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" |
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184 152.06195 961184 |
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185 153.06976 409346 "Theoretical m/z 153.069873, Mass diff 0 (0.74 ppm), SMILES *C=1C=CC(=CC1)C=2C=CC=CC2, Annotation [C12H10-H]+, Rule of HR True" |
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186 176.06192 232793 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" |
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187 189.06972 408734 "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9" |
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188 200.0619 342984 |
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189 201.06986 238974 "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9" |
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190 202.07758 1292332 |
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191 203.08093 374439 |
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192 213.06973 256631 "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9" |
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193 215.08548 1220866 "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11" |
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194 216.08881 217320 |
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195 224.062 181393 |
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196 226.07771 1503774 |
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197 227.08588 1198323 "Theoretical m/z 227.086075, Mass diff 0 (0 ppm), Formula C18H11" |
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198 228.09344 2885510 |
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199 229.10123 1791323 |
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200 230.10886 17890056 "Theoretical m/z 230.108994, Mass diff 0 (0.58 ppm), SMILES C=1C=CC(=CC1)C=2C=CC(=CC2)C=3C=CC=CC3, Annotation [C18H14]+, Rule of HR False" |
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201 231.11214 3536976 |
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202 232.11542 320231 |
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203 |
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204 NAME: Benzo[b]naphtho[2,1-d]thiophene |
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205 SCANNUMBER: -1 |
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206 RETENTIONTIME: -1 |
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207 RETENTIONINDEX: 2419.3 |
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208 PRECURSORMZ: 234.04965 |
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209 PRECURSORTYPE: [M]+ |
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210 IONMODE: Positive |
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211 SPECTRUMTYPE: Centroid |
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212 FORMULA: C16H10S |
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213 INCHIKEY: YEUHHUCOSQOCIX-UHFFFAOYSA-N |
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214 INCHI: |
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215 SMILES: S1C2=C(C=CC=C2)C2=C1C1=CC=CC=C1C=C2 |
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216 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) |
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217 COLLISIONENERGY: 70eV |
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218 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS |
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219 INSTRUMENTTYPE: GC-EI-Orbitrap |
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220 IONIZATION: EI+ |
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221 LICENSE: CC BY-NC |
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222 COMMENT: |
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223 Num Peaks: 23 |
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224 91.05425 49130 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" |
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225 93.52686 61653 |
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226 94.53469 76638 |
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227 104.01679 126871 |
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228 116.01675 112547 |
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229 117.02459 99108 |
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230 162.04623 54491 |
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231 163.05408 136418 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7" |
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232 164.06198 56321 |
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233 187.05406 273349 "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7" |
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234 188.06189 200750 |
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235 189.06969 453336 "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9" |
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236 190.07306 77884 |
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237 200.06189 135620 |
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238 201.06973 74692 "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9" |
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239 202.07758 425058 |
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240 203.08086 72058 |
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241 226.07762 63460 |
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242 232.03409 769638 |
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243 233.04245 382457 "Theoretical m/z 233.042496, Mass diff -0.001 (0 ppm), Formula C16H9S" |
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244 234.04965 4404102 "Theoretical m/z 234.049775, Mass diff 0 (0.53 ppm), SMILES S1C=2C=CC=CC2C=3C=CC=4C=CC=CC4C13, Annotation [C16H10S]+, Rule of HR False" |
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245 235.05304 725574 |
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246 236.04547 251450 |
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247 |
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248 NAME: 2,3-Benzofluorene |
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249 SCANNUMBER: -1 |
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250 RETENTIONTIME: -1 |
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251 RETENTIONINDEX: 2257.5 |
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252 PRECURSORMZ: 216.09326 |
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253 PRECURSORTYPE: [M]+ |
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254 IONMODE: Positive |
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255 SPECTRUMTYPE: Centroid |
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256 FORMULA: C17H12 |
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257 INCHIKEY: HAPOJKSPCGLOOD-UHFFFAOYSA-N |
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258 INCHI: |
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259 SMILES: C1C2=CC=CC=C2C2=C1C=C1C=CC=CC1=C2 |
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260 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) |
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261 COLLISIONENERGY: 70eV |
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262 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS |
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263 INSTRUMENTTYPE: GC-EI-Orbitrap |
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264 IONIZATION: EI+ |
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265 LICENSE: CC BY-NC |
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266 COMMENT: |
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267 Num Peaks: 21 |
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268 93.52689 122035 |
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269 94.53471 241743 |
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270 95.03638 42130 |
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271 105.52688 47526 |
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272 106.53471 171653 |
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273 107.03639 60004 |
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274 107.5425 180288 |
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275 108.03385 97471 |
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276 163.05414 68194 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7" |
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277 187.05412 167183 "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7" |
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278 188.06201 86262 |
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279 189.06975 239421 "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9" |
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280 190.07321 37778 |
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281 211.05426 117044 "Theoretical m/z 211.054775, Mass diff 0 (0 ppm), Formula C17H7" |
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282 212.06215 60813 |
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283 213.0699 808499 "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9" |
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284 214.07317 202222 |
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285 215.0855 3634570 "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11" |
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286 216.09326 2535030 "Theoretical m/z 216.093354, Mass diff 0 (0.44 ppm), SMILES C=1C=CC=2C=C3C(=CC2C1)C=4C=CC=CC4C3, Annotation [C17H12]+, Rule of HR False" |
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287 217.09671 444170 |
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288 218.09999 37976 |