Mercurial > repos > recetox > matchms_remove_key

annotate test-data/remove_spectra/require_formula.msp @ 11:fbdb2ae524df draft default tip

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 129488bfd91735fc55fe32edb1079c24eee7b2d3
author recetox
date Thu, 14 Nov 2024 15:13:34 +0000
parents 8c98b3cb320e
children
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8c98b3cb320e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
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1 FORMULA: C13H14O
8c98b3cb320e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
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2 CASNO: 2000130-22-2
8c98b3cb320e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
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3 ID: 7198
8c98b3cb320e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
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4 COMMENT: SpectrumID: 1752764; Source: A1-13-956/SMS7-13; DOI: 10.1021/ol1029996; QI: 383; Class: Benzene and substituted derivatives; CASRN not real! |RI:1588|
8c98b3cb320e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
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5 COMPOUND_NAME: ((1R*,2R*)-1-Methyl-2-phenylethynylcyclopropyl)methanol
8c98b3cb320e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
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6 PARENT_MASS: 186.1044655
8c98b3cb320e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
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7 RETENTION_INDEX: 1588.0
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8 PUBCHEMID: 130762197
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9 NOMINAL_MASS: 186
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10 INCHI: nan
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11 NUM PEAKS: 20
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12 51.0 89.92
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13 63.0 89.92
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14 77.0 179.84
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15 88.0 39.96
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16 89.0 59.95
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17 91.0 49.95
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18 102.0 149.86
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19 113.0 49.95
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20 115.0 229.79
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21 127.0 139.87
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22 128.0 999.0
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23 129.0 199.82
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24 144.0 99.91
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25 155.0 119.89
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26 156.0 14.89
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27 157.0 1.1
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28 158.0 0.1
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29 186.0 39.96
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30 187.0 5.89
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31 188.0 0.5
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32
8c98b3cb320e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
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33 FORMULA: C34H54O4
8c98b3cb320e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
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34 CASNO: 2000774-54-3
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35 ID: 36905
8c98b3cb320e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
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36 COMMENT: SpectrumID: 1800193; Source: PA-7-239-4(DIP); DOI: 10.1002_(SICI)1099-1565(199605)7_3_136; Class: Triterpenoids; CASRN not real! |RI:3353|
8c98b3cb320e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
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37 COMPOUND_NAME: ((1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetoxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysen-3a-yl)methyl acetate
8c98b3cb320e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
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38 PARENT_MASS: 526.40221
8c98b3cb320e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
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39 RETENTION_INDEX: 3353.0
8c98b3cb320e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
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40 PUBCHEMID: 236415
8c98b3cb320e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
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41 NOMINAL_MASS: 526
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42 INCHI: InChI=1S/C34H54O4/c1-21(2)24-12-17-34(20-37-22(3)35)19-18-32(8)25(29(24)34)10-11-27-31(7)15-14-28(38-23(4)36)30(5,6)26(31)13-16-33(27,32)9/h24-29H,1,10-20H2,2-9H3/t24-,25+,26-,27+,28-,29+,31-,32+,33+,34+/m0/s1
8c98b3cb320e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
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43 SMILES: C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
8c98b3cb320e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
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44 NUM PEAKS: 14
8c98b3cb320e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
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45 189.0 419.62
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46 203.0 249.77
8c98b3cb320e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
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47 216.0 149.86
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48 262.0 79.93
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49 276.0 49.95
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50 393.0 149.86
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51 423.0 219.8
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52 453.0 179.84
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53 466.0 999.0
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54 526.0 179.84
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55 527.0 68.94
8c98b3cb320e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
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56 528.0 14.29
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57 529.0 2.1
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58 530.0 0.2
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59
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60 SCANNUMBER: -1
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61 IONMODE: positive
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62 SPECTRUMTYPE: Centroid
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63 FORMULA: C20H12
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64 INCHIKEY: CSHWQDPOILHKBI-UHFFFAOYSA-N
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65 SMILES: C1=CC2=C3C(=C1)C1=CC=CC4=C1C(=CC=C4)C3=CC=C2
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66 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
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67 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
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68 IONIZATION: EI+
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69 LICENSE: CC BY-NC
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70 COMPOUND_NAME: Perylene
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71 RETENTION_TIME: None
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72 RETENTION_INDEX: 2886.9
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73 ADDUCT: [M]+
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74 COLLISION_ENERGY: 70eV
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75 INSTRUMENT_TYPE: GC-EI-Orbitrap
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76 CHARGE: 1
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77 PARENT_MASS: 251.08595400000002
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78 PRECURSOR_MZ: 251.08540542009078
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79 NUM PEAKS: 3
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80 250.07765 0.3282529462971431
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81 252.09323 1.0
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82 253.09656 0.20573802940517583
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83