diff test-data/split/one-per-file/7.msp @ 0:80df426e7e47 draft

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7

--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/split/one-per-file/7.msp	Thu May 30 18:07:29 2024 +0000
@@ -0,0 +1,57 @@
+NAME: 3,5-DICHLOROPHENOL
+SYNONYM: 3,5-DICHLOROPHENOL
+DB#: JP000008
+INCHIKEY: VPOMSPZBQMDLTM-UHFFFAOYSA-N
+MW: 161.963920108
+FORMULA: C6H4Cl2O
+PRECURSORMZ: 0
+ACCESSION: JP000008
+AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
+LICENSE: CC BY-NC-SA
+INSTRUMENT: VARIAN MAT-44
+SMILES: Oc(c1)cc(Cl)cc(Cl)1
+INCHI: InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H
+SMILES_2: [H]OC=1C([H])=C(Cl)C([H])=C(Cl)C1[H]
+EXACT_MASS: 161.96392
+INSTRUMENT_TYPE: EI-B
+MS_LEVEL: MS1
+IONIZATION_ENERGY: 70 eV
+ION_TYPE: [M]+*
+IONIZATION_MODE: positive
+LAST_AUTO-CURATION: 1495210336053
+MOLECULAR_FORMULA: C6H4Cl2O
+TOTAL_EXACT_MASS: 161.963920108
+NUM PEAKS: 32
+51.0        1.24
+53.0        4.19
+60.0        3.61
+61.0        8.59
+62.0        16.38
+63.0        31.53
+64.0        4.94
+72.0        4.88
+73.0        10.01
+74.0        4.53
+75.0        3.92
+81.0        6.85
+82.0        4.37
+83.0        2.46
+97.0        7.3
+98.0        27.86
+99.0        28.43
+100.0       10.31
+101.0       9.88
+126.0       8.1
+127.0       4.51
+128.0       3.3
+133.0       4.08
+134.0       6.58
+135.0       2.96
+136.0       4.15
+161.0       3.31
+162.0       99.99
+163.0       8.57
+164.0       60.06
+165.0       4.43
+166.0       9.68
+