diff test-data/split/chunk-size/chunk_2.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
parents
children 1b09315a3f87
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/split/chunk-size/chunk_2.msp	Thu Apr 27 12:02:05 2023 +0000
@@ -0,0 +1,181 @@
+SYNONYM: 2,4,5-TRICHLOROPHENOL
+DB#: JP000009
+INCHIKEY: LHJGJYXLEPZJPM-UHFFFAOYSA-N
+MW: 195.924947756
+FORMULA: C6H3Cl3O
+ACCESSION: JP000009
+AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
+LICENSE: CC BY-NC-SA
+INSTRUMENT: VARIAN MAT-44
+SMILES: Oc(c1)c(Cl)cc(Cl)c(Cl)1
+INCHI: InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H
+SMILES_2: [H]OC1=C([H])C(Cl)=C(Cl)C([H])=C1Cl
+INSTRUMENT_TYPE: EI-B
+MS_LEVEL: MS1
+IONIZATION_ENERGY: 70 eV
+ION_TYPE: [M]+*
+IONIZATION_MODE: positive
+LAST_AUTO-CURATION: 1495210336033
+MOLECULAR_FORMULA: C6H3Cl3O
+TOTAL_EXACT_MASS: 195.924947756
+COMPOUND_NAME: 2,4,5-TRICHLOROPHENOL
+PRECURSOR_MZ: 0.0
+PARENT_MASS: 195.92495
+NUM PEAKS: 65
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+
+SYNONYM: 2,4,6-TRICHLOROPHENOL
+DB#: JP000010
+INCHIKEY: LINPIYWFGCPVIE-UHFFFAOYSA-N
+MW: 195.924947756
+FORMULA: C6H3Cl3O
+ACCESSION: JP000010
+AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
+LICENSE: CC BY-NC-SA
+INSTRUMENT: VARIAN MAT-44
+SMILES: Clc(c1)cc(Cl)c(O)c(Cl)1
+INCHI: InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H
+SMILES_2: [H]OC=1C(Cl)=C([H])C(Cl)=C([H])C1Cl
+INSTRUMENT_TYPE: EI-B
+MS_LEVEL: MS1
+IONIZATION_ENERGY: 70 eV
+ION_TYPE: [M]+*
+IONIZATION_MODE: positive
+LAST_AUTO-CURATION: 1495210336053
+MOLECULAR_FORMULA: C6H3Cl3O
+TOTAL_EXACT_MASS: 195.924947756
+COMPOUND_NAME: 2,4,6-TRICHLOROPHENOL
+PRECURSOR_MZ: 0.0
+PARENT_MASS: 195.92495
+NUM PEAKS: 66
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+