Mercurial > repos > recetox > matchms_metadata_export

annotate test-data/split/one-per-file/6.msp @ 20:8832425b1ff6 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/matchms commit 129488bfd91735fc55fe32edb1079c24eee7b2d3
author recetox
date Thu, 14 Nov 2024 15:11:25 +0000
parents c01868645f1b
children
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
rev   line source
12
c01868645f1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
1 NAME: 2,4-DICHLOROPHENOL
c01868645f1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
2 SYNONYM: 2,4-DICHLOROPHENOL
c01868645f1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
3 DB#: JP000007
c01868645f1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
4 INCHIKEY: HFZWRUODUSTPEG-UHFFFAOYSA-N
c01868645f1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
5 MW: 161.963920108
c01868645f1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
6 FORMULA: C6H4Cl2O
c01868645f1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
7 PRECURSORMZ: 0
c01868645f1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
8 ACCESSION: JP000007
c01868645f1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
9 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
c01868645f1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
10 LICENSE: CC BY-NC-SA
c01868645f1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
11 INSTRUMENT: VARIAN MAT-44
c01868645f1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
12 SMILES: Oc(c1)c(Cl)cc(Cl)c1
c01868645f1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
13 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H
c01868645f1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
14 SMILES_2: [H]OC1=C([H])C([H])=C(Cl)C([H])=C1Cl
c01868645f1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
15 EXACT_MASS: 161.96392
c01868645f1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
16 INSTRUMENT_TYPE: EI-B
c01868645f1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
17 MS_LEVEL: MS1
c01868645f1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
18 IONIZATION_ENERGY: 70 eV
c01868645f1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
19 ION_TYPE: [M]+*
c01868645f1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
20 IONIZATION_MODE: positive
c01868645f1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
21 LAST_AUTO-CURATION: 1495210335864
c01868645f1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
22 MOLECULAR_FORMULA: C6H4Cl2O
c01868645f1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
23 TOTAL_EXACT_MASS: 161.963920108
c01868645f1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
24 NUM PEAKS: 37
c01868645f1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
25 51.0 3.07
c01868645f1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
26 53.0 12.34
c01868645f1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
27 60.0 6.21
c01868645f1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
28 61.0 19.31
c01868645f1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
29 62.0 35.08
c01868645f1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
30 63.0 99.99
c01868645f1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
31 64.0 10.24
c01868645f1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
32 66.0 2.25
c01868645f1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
33 71.0 3.05
c01868645f1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
34 72.0 10.59
c01868645f1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
35 73.0 19.52
c01868645f1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
36 74.0 8.59
c01868645f1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
37 75.0 6.44
c01868645f1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
38 81.0 6.82
c01868645f1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
39 82.0 4.45
c01868645f1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
40 83.0 2.77
c01868645f1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
41 84.0 2.03
c01868645f1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
42 91.0 2.34
c01868645f1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
43 96.0 3.78
c01868645f1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
44 97.0 31.79
c01868645f1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
45 98.0 38.03
c01868645f1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
46 99.0 21.59
c01868645f1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
47 100.0 13.06
c01868645f1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
48 101.0 4.67
c01868645f1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
49 125.0 4.82
c01868645f1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
50 126.0 20.32
c01868645f1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
51 127.0 3.76
c01868645f1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
52 128.0 7.38
c01868645f1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
53 133.0 4.02
c01868645f1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
54 134.0 2.72
c01868645f1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
55 135.0 2.64
c01868645f1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
56 161.0 19.22
c01868645f1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
57 162.0 94.19
c01868645f1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
58 163.0 15.34
c01868645f1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
59 164.0 55.32
c01868645f1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
60 165.0 5.54
c01868645f1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
61 166.0 9.19
c01868645f1b planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
62