diff test-data/split/one-per-file/6.msp @ 10:dbe94781524a draft

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

--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/split/one-per-file/6.msp	Mon Feb 05 10:38:13 2024 +0000
@@ -0,0 +1,62 @@
+NAME: 2,4-DICHLOROPHENOL
+SYNONYM: 2,4-DICHLOROPHENOL
+DB#: JP000007
+INCHIKEY: HFZWRUODUSTPEG-UHFFFAOYSA-N
+MW: 161.963920108
+FORMULA: C6H4Cl2O
+PRECURSORMZ: 0
+ACCESSION: JP000007
+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)c1
+INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H
+SMILES_2: [H]OC1=C([H])C([H])=C(Cl)C([H])=C1Cl
+EXACT_MASS: 161.96392
+INSTRUMENT_TYPE: EI-B
+MS_LEVEL: MS1
+IONIZATION_ENERGY: 70 eV
+ION_TYPE: [M]+*
+IONIZATION_MODE: positive
+LAST_AUTO-CURATION: 1495210335864
+MOLECULAR_FORMULA: C6H4Cl2O
+TOTAL_EXACT_MASS: 161.963920108
+NUM PEAKS: 37
+51.0        3.07
+53.0        12.34
+60.0        6.21
+61.0        19.31
+62.0        35.08
+63.0        99.99
+64.0        10.24
+66.0        2.25
+71.0        3.05
+72.0        10.59
+73.0        19.52
+74.0        8.59
+75.0        6.44
+81.0        6.82
+82.0        4.45
+83.0        2.77
+84.0        2.03
+91.0        2.34
+96.0        3.78
+97.0        31.79
+98.0        38.03
+99.0        21.59
+100.0       13.06
+101.0       4.67
+125.0       4.82
+126.0       20.32
+127.0       3.76
+128.0       7.38
+133.0       4.02
+134.0       2.72
+135.0       2.64
+161.0       19.22
+162.0       94.19
+163.0       15.34
+164.0       55.32
+165.0       5.54
+166.0       9.19
+