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view test-data/sample_out.msp @ 12:a6af1e124e06 draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 4b8a43b863ff8a0ff1d5a08e516068853adf358d
author recetox
date Tue, 16 Apr 2024 11:29:50 +0000
parents 791bf4d9b06c
children b5467dead5b1
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FORMULA: H2
CASNO: 1333-74-0
ID: 1
COMMENT: NIST MS# 245692, Seq# M1
COMPOUND_NAME: Hydrogen
NOMINAL_MASS: 2
INCHI: InChI=1S/H2/h1H
CANONICAL_SMILES: [HH]
NUM PEAKS: 2
1.0         20.98
2.0         999.0

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

FORMULA: CH4
CASNO: 74-82-8
ID: 3
COMMENT: Any=100 ; NIST MS# 61313, Seq# M64
COMPOUND_NAME: Methane
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

FORMULA: CH4
CASNO: 74-82-8
ID: 4
COMMENT: Any=100 ; NIST MS# 18807, Seq# R26
COMPOUND_NAME: Methane
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

FORMULA: CH4
CASNO: 74-82-8
ID: 5
COMMENT: Any=100 ; NIST MS# 18809, Seq# R27
COMPOUND_NAME: Methane
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

FORMULA: CH4
CASNO: 74-82-8
ID: 6
COMMENT: Any=100 ; NIST MS# 423924, Seq# R28
COMPOUND_NAME: Methane
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