Mercurial > repos > recetox > riassigner

view test-data/nist_ei_ms_2mols_input.msp @ 4:79818ce5a8bf draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit de7fd0986bce8d42bc7e63f9e4caf3c23862e497
author recetox
date Thu, 22 Feb 2024 10:40:24 +0000
parents
children
line wrap: on
line source

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