annotate test-data/test_log.msp @ 5:e7eff0c9baa3 draft default tip

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_msfinder commit c6bc00f50c232c1c7cbb2e6f838c14a0c1c20e05

FORMULA: C13H9ClFeO4Si
COMMENT: SpectrumID: 1519953; Source: C4-1998-38-3; Class: Benzenoids; CASRN not real!
NAME: ((.eta.5-Cyclopentadienylironbiscarbonyl)(1,2-phenylenedioxysilyl)chloride complex
INCHI: InChI=1S/C6H4ClO2Si.C5H5.2CO.Fe/c7-10-8-5-3-1-2-4-6(5)9-10;1-2-4-5-3-1;2*1-2;/h1-4H;1-5H;;;
SMILES: Cl[Si]1Oc2ccccc2O1.[C-]#[O+].[C-]#[O+].[CH]1C=CC=C1.[Fe]
NUM PEAKS: 3
292.0       999.0
314.0       118.89
348.0       734.24

FORMULA: C13H14O
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|
NAME: ((1R*,2R*)-1-Methyl-2-phenylethynylcyclopropyl)methanol
RETENTIONINDEX: 1588.0
INCHI: InChI=1S/C13H14O/c1-13(10-14)9-12(13)8-7-11-5-3-2-4-6-11/h2-6,12,14H,9-10H2,1H3/t12-,13-/m0/s1
SMILES: C[C@@]1(CO)C[C@@H]1C#Cc1ccccc1
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