diff test-data/split/chunk-size/chunk_2.msp @ 10:5be32c7ce669 draft

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a

--- a/test-data/split/chunk-size/chunk_2.msp	Mon Jan 15 12:31:52 2024 +0000
+++ b/test-data/split/chunk-size/chunk_2.msp	Mon Feb 05 10:41:48 2024 +0000
@@ -1,12 +1,18 @@
+NAME: 2,4,5-TRICHLOROPHENOL
 SYNONYM: 2,4,5-TRICHLOROPHENOL
+DB#: JP000009
 INCHIKEY: LHJGJYXLEPZJPM-UHFFFAOYSA-N
+MW: 195.924947756
 FORMULA: C6H3Cl3O
+PRECURSORMZ: 0
+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
+EXACT_MASS: 195.92495
 INSTRUMENT_TYPE: EI-B
 MS_LEVEL: MS1
 IONIZATION_ENERGY: 70 eV
@@ -15,11 +21,6 @@
 LAST_AUTO-CURATION: 1495210336033
 MOLECULAR_FORMULA: C6H3Cl3O
 TOTAL_EXACT_MASS: 195.924947756
-COMPOUND_NAME: 2,4,5-TRICHLOROPHENOL
-SPECTRUM_ID: JP000009
-NOMINAL_MASS: 195.924947756
-PRECURSOR_MZ: 0.0
-PARENT_MASS: 195.92495
 NUM PEAKS: 65
 51.0        2.58
 53.0        14.73
@@ -87,15 +88,21 @@
 201.0       2.08
 202.0       3.15
 
+NAME: 2,4,6-TRICHLOROPHENOL
 SYNONYM: 2,4,6-TRICHLOROPHENOL
+DB#: JP000010
 INCHIKEY: LINPIYWFGCPVIE-UHFFFAOYSA-N
+MW: 195.924947756
 FORMULA: C6H3Cl3O
+PRECURSORMZ: 0
+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
+EXACT_MASS: 195.92495
 INSTRUMENT_TYPE: EI-B
 MS_LEVEL: MS1
 IONIZATION_ENERGY: 70 eV
@@ -104,11 +111,6 @@
 LAST_AUTO-CURATION: 1495210336053
 MOLECULAR_FORMULA: C6H3Cl3O
 TOTAL_EXACT_MASS: 195.924947756
-COMPOUND_NAME: 2,4,6-TRICHLOROPHENOL
-SPECTRUM_ID: JP000010
-NOMINAL_MASS: 195.924947756
-PRECURSOR_MZ: 0.0
-PARENT_MASS: 195.92495
 NUM PEAKS: 66
 53.0        14.63
 55.0        2.49