Mercurial > repos > recetox > riassigner

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

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 722ce0aee0a49d5bd76f261d949945adf69aae90
author recetox
date Tue, 07 May 2024 12:25:30 +0000
parents
children
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
rev   line source
6
af25aa61c611 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit 722ce0aee0a49d5bd76f261d949945adf69aae90
recetox
parents:
diff changeset
1 NAME: Water
af25aa61c611 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit 722ce0aee0a49d5bd76f261d949945adf69aae90
recetox
parents:
diff changeset
2 FORMULA: H2O
af25aa61c611 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit 722ce0aee0a49d5bd76f261d949945adf69aae90
recetox
parents:
diff changeset
3 MW: 18
af25aa61c611 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit 722ce0aee0a49d5bd76f261d949945adf69aae90
recetox
parents:
diff changeset
4 CASNO: 7732185
af25aa61c611 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit 722ce0aee0a49d5bd76f261d949945adf69aae90
recetox
parents:
diff changeset
5 ID: 9
af25aa61c611 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit 722ce0aee0a49d5bd76f261d949945adf69aae90
recetox
parents:
diff changeset
6 COMMENT: SemiStdNP=317 StdNP=323/4/2 StdPolar=1053/14/2 ; NIST MS# 7, Seq# M67
af25aa61c611 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit 722ce0aee0a49d5bd76f261d949945adf69aae90
recetox
parents:
diff changeset
7 NUM PEAKS: 5
af25aa61c611 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit 722ce0aee0a49d5bd76f261d949945adf69aae90
recetox
parents:
diff changeset
8 STDINCHI: InChI=1S/H2O/h1H2
af25aa61c611 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit 722ce0aee0a49d5bd76f261d949945adf69aae90
recetox
parents:
diff changeset
9 SMILES: O
af25aa61c611 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit 722ce0aee0a49d5bd76f261d949945adf69aae90
recetox
parents:
diff changeset
10 16.0 8.99
af25aa61c611 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit 722ce0aee0a49d5bd76f261d949945adf69aae90
recetox
parents:
diff changeset
11 17.0 211.81
af25aa61c611 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit 722ce0aee0a49d5bd76f261d949945adf69aae90
recetox
parents:
diff changeset
12 18.0 999.0
af25aa61c611 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit 722ce0aee0a49d5bd76f261d949945adf69aae90
recetox
parents:
diff changeset
13 19.0 5.0
af25aa61c611 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit 722ce0aee0a49d5bd76f261d949945adf69aae90
recetox
parents:
diff changeset
14 20.0 3.0
af25aa61c611 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit 722ce0aee0a49d5bd76f261d949945adf69aae90
recetox
parents:
diff changeset
15
af25aa61c611 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit 722ce0aee0a49d5bd76f261d949945adf69aae90
recetox
parents:
diff changeset
16 NAME: Methyl Alcohol
af25aa61c611 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit 722ce0aee0a49d5bd76f261d949945adf69aae90
recetox
parents:
diff changeset
17 FORMULA: CH4O
af25aa61c611 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit 722ce0aee0a49d5bd76f261d949945adf69aae90
recetox
parents:
diff changeset
18 MW: 32
af25aa61c611 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit 722ce0aee0a49d5bd76f261d949945adf69aae90
recetox
parents:
diff changeset
19 CASNO: 67561
af25aa61c611 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit 722ce0aee0a49d5bd76f261d949945adf69aae90
recetox
parents:
diff changeset
20 ID: 32
af25aa61c611 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit 722ce0aee0a49d5bd76f261d949945adf69aae90
recetox
parents:
diff changeset
21 COMMENT: SemiStdNP=354/16/10 StdNP=379/7/34 StdPolar=903/8/35 ; NIST MS# 229809, Seq# M1806
af25aa61c611 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit 722ce0aee0a49d5bd76f261d949945adf69aae90
recetox
parents:
diff changeset
22 NUM PEAKS: 16
af25aa61c611 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit 722ce0aee0a49d5bd76f261d949945adf69aae90
recetox
parents:
diff changeset
23 STDINCHI: InChI=1S/CH4O/c1-2/h2H,1H3
af25aa61c611 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit 722ce0aee0a49d5bd76f261d949945adf69aae90
recetox
parents:
diff changeset
24 SMILES: CO
af25aa61c611 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit 722ce0aee0a49d5bd76f261d949945adf69aae90
recetox
parents:
diff changeset
25 2.0 3.0
af25aa61c611 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit 722ce0aee0a49d5bd76f261d949945adf69aae90
recetox
parents:
diff changeset
26 12.0 2.0
af25aa61c611 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit 722ce0aee0a49d5bd76f261d949945adf69aae90
recetox
parents:
diff changeset
27 13.0 5.99
af25aa61c611 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit 722ce0aee0a49d5bd76f261d949945adf69aae90
recetox
parents:
diff changeset
28 14.0 15.99
af25aa61c611 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit 722ce0aee0a49d5bd76f261d949945adf69aae90
recetox
parents:
diff changeset
29 15.0 122.89
af25aa61c611 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit 722ce0aee0a49d5bd76f261d949945adf69aae90
recetox
parents:
diff changeset
30 16.0 1.0
af25aa61c611 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit 722ce0aee0a49d5bd76f261d949945adf69aae90
recetox
parents:
diff changeset
31 17.0 3.0
af25aa61c611 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit 722ce0aee0a49d5bd76f261d949945adf69aae90
recetox
parents:
diff changeset
32 18.0 6.99
af25aa61c611 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit 722ce0aee0a49d5bd76f261d949945adf69aae90
recetox
parents:
diff changeset
33 19.0 1.0
af25aa61c611 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit 722ce0aee0a49d5bd76f261d949945adf69aae90
recetox
parents:
diff changeset
34 28.0 44.96
af25aa61c611 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit 722ce0aee0a49d5bd76f261d949945adf69aae90
recetox
parents:
diff changeset
35 29.0 444.6
af25aa61c611 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit 722ce0aee0a49d5bd76f261d949945adf69aae90
recetox
parents:
diff changeset
36 30.0 63.94
af25aa61c611 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit 722ce0aee0a49d5bd76f261d949945adf69aae90
recetox
parents:
diff changeset
37 31.0 999.0
af25aa61c611 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit 722ce0aee0a49d5bd76f261d949945adf69aae90
recetox
parents:
diff changeset
38 32.0 742.33
af25aa61c611 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit 722ce0aee0a49d5bd76f261d949945adf69aae90
recetox
parents:
diff changeset
39 33.0 10.99
af25aa61c611 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit 722ce0aee0a49d5bd76f261d949945adf69aae90
recetox
parents:
diff changeset
40 34.0 1.0
af25aa61c611 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit 722ce0aee0a49d5bd76f261d949945adf69aae90
recetox
parents:
diff changeset
41
af25aa61c611 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit 722ce0aee0a49d5bd76f261d949945adf69aae90
recetox
parents:
diff changeset
42 FORMULA: C2H6
af25aa61c611 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit 722ce0aee0a49d5bd76f261d949945adf69aae90
recetox
parents:
diff changeset
43 COMMENT: Any=200 ; NIST MS# 23, Seq# M168 |RI:220|
af25aa61c611 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit 722ce0aee0a49d5bd76f261d949945adf69aae90
recetox
parents:
diff changeset
44 INCHI: InChI=1S/C2H6/c1-2/h1-2H3
af25aa61c611 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit 722ce0aee0a49d5bd76f261d949945adf69aae90
recetox
parents:
diff changeset
45 SMILES: CC
af25aa61c611 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit 722ce0aee0a49d5bd76f261d949945adf69aae90
recetox
parents:
diff changeset
46 IONMODE: positive
af25aa61c611 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit 722ce0aee0a49d5bd76f261d949945adf69aae90
recetox
parents:
diff changeset
47 COMPOUND_NAME: Ethane
af25aa61c611 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit 722ce0aee0a49d5bd76f261d949945adf69aae90
recetox
parents:
diff changeset
48 RETENTION_INDEX: 220.0
af25aa61c611 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit 722ce0aee0a49d5bd76f261d949945adf69aae90
recetox
parents:
diff changeset
49 RETENTION_TIME: None
af25aa61c611 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit 722ce0aee0a49d5bd76f261d949945adf69aae90
recetox
parents:
diff changeset
50 ADDUCT: [M]+
af25aa61c611 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit 722ce0aee0a49d5bd76f261d949945adf69aae90
recetox
parents:
diff changeset
51 PRECURSORMZ: 29.99945142009076
af25aa61c611 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit 722ce0aee0a49d5bd76f261d949945adf69aae90
recetox
parents:
diff changeset
52 NUM PEAKS: 14
af25aa61c611 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit 722ce0aee0a49d5bd76f261d949945adf69aae90
recetox
parents:
diff changeset
53 2.0 2.0
af25aa61c611 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit 722ce0aee0a49d5bd76f261d949945adf69aae90
recetox
parents:
diff changeset
54 12.0 4.0
af25aa61c611 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit 722ce0aee0a49d5bd76f261d949945adf69aae90
recetox
parents:
diff changeset
55 13.0 9.99
af25aa61c611 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit 722ce0aee0a49d5bd76f261d949945adf69aae90
recetox
parents:
diff changeset
56 14.0 29.97
af25aa61c611 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit 722ce0aee0a49d5bd76f261d949945adf69aae90
recetox
parents:
diff changeset
57 15.0 43.96
af25aa61c611 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit 722ce0aee0a49d5bd76f261d949945adf69aae90
recetox
parents:
diff changeset
58 16.0 1.0
af25aa61c611 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit 722ce0aee0a49d5bd76f261d949945adf69aae90
recetox
parents:
diff changeset
59 24.0 5.0
af25aa61c611 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit 722ce0aee0a49d5bd76f261d949945adf69aae90
recetox
parents:
diff changeset
60 25.0 34.97
af25aa61c611 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit 722ce0aee0a49d5bd76f261d949945adf69aae90
recetox
parents:
diff changeset
61 26.0 231.79
af25aa61c611 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit 722ce0aee0a49d5bd76f261d949945adf69aae90
recetox
parents:
diff changeset
62 27.0 331.7
af25aa61c611 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit 722ce0aee0a49d5bd76f261d949945adf69aae90
recetox
parents:
diff changeset
63 28.0 999.0
af25aa61c611 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit 722ce0aee0a49d5bd76f261d949945adf69aae90
recetox
parents:
diff changeset
64 29.0 214.81
af25aa61c611 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit 722ce0aee0a49d5bd76f261d949945adf69aae90
recetox
parents:
diff changeset
65 30.0 261.76
af25aa61c611 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit 722ce0aee0a49d5bd76f261d949945adf69aae90
recetox
parents:
diff changeset
66 31.0 5.0