diff test-data/test_log.msp @ 4:ae66b58846cd draft

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_msfinder commit ad60bf881a8fd00546909c76d65ea3c6b65a4fe9

--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/test_log.msp	Fri Dec 01 09:23:21 2023 +0000
@@ -0,0 +1,37 @@
+FORMULA: C13H9ClFeO4Si
+COMMENT: SpectrumID: 1519953; Source: C4-1998-38-3; Class: Benzenoids; CASRN not real!
+NAME: ((.eta.5-Cyclopentadienylironbiscarbonyl)(1,2-phenylenedioxysilyl)chloride complex
+INCHI: InChI=1S/C6H4ClO2Si.C5H5.2CO.Fe/c7-10-8-5-3-1-2-4-6(5)9-10;1-2-4-5-3-1;2*1-2;/h1-4H;1-5H;;;
+SMILES: Cl[Si]1Oc2ccccc2O1.[C-]#[O+].[C-]#[O+].[CH]1C=CC=C1.[Fe]
+NUM PEAKS: 3
+292.0       999.0
+314.0       118.89
+348.0       734.24
+
+FORMULA: C13H14O
+COMMENT: SpectrumID: 1752764; Source: A1-13-956/SMS7-13; DOI: 10.1021/ol1029996; QI: 383; Class: Benzene and substituted derivatives; CASRN not real! |RI:1588|
+NAME: ((1R*,2R*)-1-Methyl-2-phenylethynylcyclopropyl)methanol
+RETENTIONINDEX: 1588.0
+INCHI: InChI=1S/C13H14O/c1-13(10-14)9-12(13)8-7-11-5-3-2-4-6-11/h2-6,12,14H,9-10H2,1H3/t12-,13-/m0/s1
+SMILES: C[C@@]1(CO)C[C@@H]1C#Cc1ccccc1
+NUM PEAKS: 20
+51.0        89.92
+63.0        89.92
+77.0        179.84
+88.0        39.96
+89.0        59.95
+91.0        49.95
+102.0       149.86
+113.0       49.95
+115.0       229.79
+127.0       139.87
+128.0       999.0
+129.0       199.82
+144.0       99.91
+155.0       119.89
+156.0       14.89
+157.0       1.1
+158.0       0.1
+186.0       39.96
+187.0       5.89
+188.0       0.5
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