view test-data/remove_spectra/require_formula.msp @ 18:7ba589b01dbc draft default tip

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 129488bfd91735fc55fe32edb1079c24eee7b2d3

FORMULA: C13H14O
CASNO: 2000130-22-2
ID: 7198
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|
COMPOUND_NAME: ((1R*,2R*)-1-Methyl-2-phenylethynylcyclopropyl)methanol
PARENT_MASS: 186.1044655
RETENTION_INDEX: 1588.0
PUBCHEMID: 130762197
NOMINAL_MASS: 186
INCHI: nan
NUM PEAKS: 20
51.0        89.92
63.0        89.92
77.0        179.84
88.0        39.96
89.0        59.95
91.0        49.95
102.0       149.86
113.0       49.95
115.0       229.79
127.0       139.87
128.0       999.0
129.0       199.82
144.0       99.91
155.0       119.89
156.0       14.89
157.0       1.1
158.0       0.1
186.0       39.96
187.0       5.89
188.0       0.5

FORMULA: C34H54O4
CASNO: 2000774-54-3
ID: 36905
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|
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
PARENT_MASS: 526.40221
RETENTION_INDEX: 3353.0
PUBCHEMID: 236415
NOMINAL_MASS: 526
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
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
NUM PEAKS: 14
189.0       419.62
203.0       249.77
216.0       149.86
262.0       79.93
276.0       49.95
393.0       149.86
423.0       219.8
453.0       179.84
466.0       999.0
526.0       179.84
527.0       68.94
528.0       14.29
529.0       2.1
530.0       0.2

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C20H12
INCHIKEY: CSHWQDPOILHKBI-UHFFFAOYSA-N
SMILES: C1=CC2=C3C(=C1)C1=CC=CC4=C1C(=CC=C4)C3=CC=C2
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: Perylene
RETENTION_TIME: None
RETENTION_INDEX: 2886.9
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 251.08595400000002
PRECURSOR_MZ: 251.08540542009078
NUM PEAKS: 3
250.07765   0.3282529462971431
252.09323   1.0
253.09656   0.20573802940517583