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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 187cd20cfa1502639fa2678dbcd69d2f3158d436
author recetox
date Thu, 29 May 2025 11:21:26 +0000
parents b5467dead5b1
children
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COMPOUND_NAME: Hydrogen
FORMULA: H2
CASNO: 1333-74-0
ID: 1
COMMENT: NIST MS# 245692, Seq# M1
NOMINAL_MASS: 2
INCHI: InChI=1S/H2/h1H
CANONICAL_SMILES: [HH]
NUM PEAKS: 2
1.0	20.98
2.0	999.0

COMPOUND_NAME: Deuterium
FORMULA: D2
CASNO: 7782-39-0
ID: 2
COMMENT: NIST MS# 61316, Seq# M2
NOMINAL_MASS: 4
INCHI: InChI=1S/H2/h1H/i1+1D
CANONICAL_SMILES: [HH]
NUM PEAKS: 2
2.0	14.99
4.0	999.0

COMPOUND_NAME: Methane
FORMULA: CH4
CASNO: 74-82-8
ID: 3
COMMENT: Any=100 ; NIST MS# 61313, Seq# M64
NOMINAL_MASS: 16
INCHI: InChI=1S/CH4/h1H4
CANONICAL_SMILES: C
NUM PEAKS: 6
12.0	37.97
13.0	105.9
14.0	203.82
15.0	886.2
16.0	999.0
17.0	15.99

COMPOUND_NAME: Methane
FORMULA: CH4
CASNO: 74-82-8
ID: 4
COMMENT: Any=100 ; NIST MS# 18807, Seq# R26
NOMINAL_MASS: 16
INCHI: InChI=1S/CH4/h1H4
CANONICAL_SMILES: C
NUM PEAKS: 6
12.0	25.98
13.0	85.92
14.0	170.85
15.0	855.23
16.0	999.0
17.0	10.99

COMPOUND_NAME: Methane
FORMULA: CH4
CASNO: 74-82-8
ID: 5
COMMENT: Any=100 ; NIST MS# 18809, Seq# R27
NOMINAL_MASS: 16
INCHI: InChI=1S/CH4/h1H4
CANONICAL_SMILES: C
NUM PEAKS: 6
12.0	7.99
13.0	28.97
14.0	74.93
15.0	753.32
16.0	999.0
17.0	11.99

COMPOUND_NAME: Methane
FORMULA: CH4
CASNO: 74-82-8
ID: 6
COMMENT: Any=100 ; NIST MS# 423924, Seq# R28
NOMINAL_MASS: 16
INCHI: InChI=1S/CH4/h1H4
CANONICAL_SMILES: C
NUM PEAKS: 6
12.0	25.98
13.0	74.93
14.0	152.86
15.0	829.25
16.0	999.0
17.0	10.99