diff test-data/test1.msp @ 2:b3251a7dae25 draft

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7

--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/test1.msp	Wed Apr 24 14:51:32 2024 +0000
@@ -0,0 +1,64 @@
+NAME: 2,4-Dichlorophenoxyacetic acid ou 2,4-D (M-H)
+msLevel: MS1
+PRECURSORTYPE: [M-H]-
+FORMULA: C8H6Cl2O3
+charge: -1
+ionization_mode: negative
+precursor_mz: 218.962123412
+Num Peaks: 5
+218.962123019909 100
+219.965477859909 8.65258263418579
+220.959172909909 63.9915522703273
+221.962527749909 5.53692193908827
+222.956222799909 10.2372969049151
+
+NAME: 2-diethylamino-6-methyl pyrimidin-4-ol/one (M-H)
+msLevel: MS1
+PRECURSORTYPE: [M-H]-
+FORMULA: C9H15N3O1
+charge: -1
+ionization_mode: negative
+precursor_mz: 180.1142361
+Num Peaks: 3
+180.114235677909 100
+181.111270637909 1.09598940142117
+181.117590517909 9.73415546345901
+
+NAME: 3,5,6-Trichloro-2-pyridinol (M-H)
+msLevel: MS1
+PRECURSORTYPE: [M-H]-
+FORMULA: C5H2Cl3N1O1
+charge: -1
+ionization_mode: negative
+precursor_mz: 195.912920724
+Num Peaks: 7
+195.912920371909 100
+196.916275211909 5.40786414636612
+197.909970261909 95.987328405491
+198.913325101909 5.19086431789525
+199.907020151909 30.7118907147453
+200.910374991909 1.66085732663385
+201.904070041909 3.27550259998867
+
+NAME: 3-phenoxybenzoic acid (M-H)
+msLevel: MS1
+PRECURSORTYPE: [M-H]-
+FORMULA: C13H10O3
+charge: -1
+ionization_mode: negative
+precursor_mz: 213.05571818
+Num Peaks: 2
+213.055717727909 100
+214.059072567909 14.0604467805519
+
+NAME: 4-Fluoro-3-phenoxybenzoic acid (M-H)
+msLevel: MS1
+PRECURSORTYPE: [M-H]-
+FORMULA: C13H9F1O3
+charge: -1
+ionization_mode: negative
+precursor_mz: 231.046296368
+Num Peaks: 2
+231.046295895909 100
+232.049650735909 14.0604467805519
+