comparison test-data/nist_ei_ms_3mols_input.msp @ 6:af25aa61c611 draft default tip

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

6:af25aa61c611

NAME: Water
FORMULA: H2O
MW: 18
CASNO: 7732185
ID: 9
COMMENT: SemiStdNP=317 StdNP=323/4/2 StdPolar=1053/14/2 ; NIST MS# 7, Seq# M67
NUM PEAKS: 5
STDINCHI: InChI=1S/H2O/h1H2
SMILES: O
16.0	8.99
17.0	211.81
18.0	999.0
19.0	5.0
20.0	3.0

NAME: Methyl Alcohol
FORMULA: CH4O
MW: 32
CASNO: 67561
ID: 32
COMMENT: SemiStdNP=354/16/10 StdNP=379/7/34 StdPolar=903/8/35 ; NIST MS# 229809, Seq# M1806
NUM PEAKS: 16
STDINCHI: InChI=1S/CH4O/c1-2/h2H,1H3
SMILES: CO
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_INDEX: 220.0
RETENTION_TIME: None
ADDUCT: [M]+
PRECURSORMZ: 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