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view test-data/nist_ei_ms_2mols_output.msp @ 5:4abc4359b978 draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit 4b8a43b863ff8a0ff1d5a08e516068853adf358d
author recetox
date Tue, 16 Apr 2024 11:30:33 +0000
parents 79818ce5a8bf
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FORMULA: H2O
CASNO: 7732185
ID: 9
COMMENT: SemiStdNP=317 StdNP=323/4/2 StdPolar=1053/14/2 ; NIST MS# 7, Seq# M67
SMILES: O
COMPOUND_NAME: Water
NOMINAL_MASS: 18
INCHI: InChI=1S/H2O/h1H2
RETENTION_INDEX: 317
NUM PEAKS: 5
16.0        8.99
17.0        211.81
18.0        999.0
19.0        5.0
20.0        3.0

FORMULA: CH4O
CASNO: 67561
ID: 32
COMMENT: SemiStdNP=354/16/10 StdNP=379/7/34 StdPolar=903/8/35 ; NIST MS# 229809, Seq# M1806
SMILES: CO
COMPOUND_NAME: Methyl Alcohol
NOMINAL_MASS: 32
INCHI: InChI=1S/CH4O/c1-2/h2H,1H3
RETENTION_INDEX: 354
NUM PEAKS: 16
2.0         3.0
12.0        2.0
13.0        5.99
14.0        15.99
15.0        122.89
16.0        1.0
17.0        3.0
18.0        6.99
19.0        1.0
28.0        44.96
29.0        444.6
30.0        63.94
31.0        999.0
32.0        742.33
33.0        10.99
34.0        1.0