view test-data/nist_ei_ms_3mols_output.msp @ 6:af25aa61c611 draft default tip

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit 722ce0aee0a49d5bd76f261d949945adf69aae90

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

FORMULA: C2H6
COMMENT: Any=200 ; NIST MS# 23, Seq# M168 |RI:220|
INCHI: InChI=1S/C2H6/c1-2/h1-2H3
SMILES: CC
IONMODE: positive
COMPOUND_NAME: Ethane
RETENTION_TIME: None
ADDUCT: [M]+
PRECURSOR_MZ: 29.99945142009076
NUM PEAKS: 14
2.0         2.0
12.0        4.0
13.0        9.99
14.0        29.97
15.0        43.96
16.0        1.0
24.0        5.0
25.0        34.97
26.0        231.79
27.0        331.7
28.0        999.0
29.0        214.81
30.0        261.76
31.0        5.0