Mercurial > repos > recetox > matchms_formatter

diff test-data/split/one-per-file/34DICHLOROPHENOL.msp @ 6:e1ee139b279a draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
author: recetox
date: Thu, 27 Apr 2023 12:02:05 +0000
children: 1b09315a3f87
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/split/one-per-file/34DICHLOROPHENOL.msp	Thu Apr 27 12:02:05 2023 +0000
@@ -0,0 +1,61 @@
+SYNONYM: 3,4-DICHLOROPHENOL
+DB#: JP000003
+INCHIKEY: WDNBURPWRNALGP-UHFFFAOYSA-N
+MW: 161.963920108
+FORMULA: C6H4Cl2O
+ACCESSION: JP000003
+AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
+LICENSE: CC BY-NC-SA
+INSTRUMENT: VARIAN MAT-44
+SMILES: Oc(c1)cc(Cl)c(Cl)c1
+INCHI: InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H
+SMILES_2: [H]OC1=C([H])C([H])=C(Cl)C(Cl)=C1[H]
+INSTRUMENT_TYPE: EI-B
+MS_LEVEL: MS1
+IONIZATION_ENERGY: 70 eV
+ION_TYPE: [M]+*
+IONIZATION_MODE: positive
+LAST_AUTO-CURATION: 1495210335820
+MOLECULAR_FORMULA: C6H4Cl2O
+TOTAL_EXACT_MASS: 161.963920108
+COMPOUND_NAME: 3,4-DICHLOROPHENOL
+PRECURSOR_MZ: 0
+PARENT_MASS: 161.96392
+NUM PEAKS: 36
+51.0        2.25
+53.0        6.4
+60.0        4.13
+61.0        9.78
+62.0        20.36
+63.0        32.41
+64.0        5.58
+71.0        2.16
+72.0        8.31
+73.0        13.57
+74.0        6.23
+75.0        5.23
+81.0        8.28
+82.0        5.27
+83.0        2.81
+91.0        2.06
+97.0        6.25
+98.0        25.55
+99.0        33.74
+100.0       9.84
+101.0       12.32
+107.0       2.31
+109.0       2.08
+126.0       7.67
+127.0       3.67
+128.0       2.81
+133.0       5.09
+134.0       7.44
+135.0       3.61
+136.0       4.75
+161.0       3.6
+162.0       99.99
+163.0       8.7
+164.0       62.28
+165.0       4.54
+166.0       9.78
+