Mercurial > repos > recetox > assign_ri_from_comment

comparison test-data/nist_ei_ms_3mols_input.msp @ 2:97ccdb1ba47c draft default tip

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit 722ce0aee0a49d5bd76f261d949945adf69aae90
author recetox
date Tue, 07 May 2024 12:25:38 +0000
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1:7226eba9c09d 2:97ccdb1ba47c
1 NAME: Water
2 FORMULA: H2O
3 MW: 18
4 CASNO: 7732185
5 ID: 9
6 COMMENT: SemiStdNP=317 StdNP=323/4/2 StdPolar=1053/14/2 ; NIST MS# 7, Seq# M67
7 NUM PEAKS: 5
8 STDINCHI: InChI=1S/H2O/h1H2
9 SMILES: O
10 16.0 8.99
11 17.0 211.81
12 18.0 999.0
13 19.0 5.0
14 20.0 3.0
15
16 NAME: Methyl Alcohol
17 FORMULA: CH4O
18 MW: 32
19 CASNO: 67561
20 ID: 32
21 COMMENT: SemiStdNP=354/16/10 StdNP=379/7/34 StdPolar=903/8/35 ; NIST MS# 229809, Seq# M1806
22 NUM PEAKS: 16
23 STDINCHI: InChI=1S/CH4O/c1-2/h2H,1H3
24 SMILES: CO
25 2.0 3.0
26 12.0 2.0
27 13.0 5.99
28 14.0 15.99
29 15.0 122.89
30 16.0 1.0
31 17.0 3.0
32 18.0 6.99
33 19.0 1.0
34 28.0 44.96
35 29.0 444.6
36 30.0 63.94
37 31.0 999.0
38 32.0 742.33
39 33.0 10.99
40 34.0 1.0
41
42 FORMULA: C2H6
43 COMMENT: Any=200 ; NIST MS# 23, Seq# M168 |RI:220|
44 INCHI: InChI=1S/C2H6/c1-2/h1-2H3
45 SMILES: CC
46 IONMODE: positive
47 COMPOUND_NAME: Ethane
48 RETENTION_INDEX: 220.0
49 RETENTION_TIME: None
50 ADDUCT: [M]+
51 PRECURSORMZ: 29.99945142009076
52 NUM PEAKS: 14
53 2.0 2.0
54 12.0 4.0
55 13.0 9.99
56 14.0 29.97
57 15.0 43.96
58 16.0 1.0
59 24.0 5.0
60 25.0 34.97
61 26.0 231.79
62 27.0 331.7
63 28.0 999.0
64 29.0 214.81
65 30.0 261.76
66 31.0 5.0