diff test-data/nist_ei_ms_3mols_output.msp @ 6:af25aa61c611 draft default tip

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit 722ce0aee0a49d5bd76f261d949945adf69aae90

--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/nist_ei_ms_3mols_output.msp	Tue May 07 12:25:30 2024 +0000
@@ -0,0 +1,68 @@
+FORMULA: H2O
+CASNO: 7732185
+ID: 9
+COMMENT: SemiStdNP=317 StdNP=323/4/2 StdPolar=1053/14/2 ; NIST MS# 7, Seq# M67
+SMILES: O
+COMPOUND_NAME: Water
+NOMINAL_MASS: 18
+INCHI: InChI=1S/H2O/h1H2
+RETENTION_INDEX: 317
+NUM PEAKS: 5
+16.0        8.99
+17.0        211.81
+18.0        999.0
+19.0        5.0
+20.0        3.0
+
+FORMULA: CH4O
+CASNO: 67561
+ID: 32
+COMMENT: SemiStdNP=354/16/10 StdNP=379/7/34 StdPolar=903/8/35 ; NIST MS# 229809, Seq# M1806
+SMILES: CO
+COMPOUND_NAME: Methyl Alcohol
+NOMINAL_MASS: 32
+INCHI: InChI=1S/CH4O/c1-2/h2H,1H3
+RETENTION_INDEX: 354
+NUM PEAKS: 16
+2.0         3.0
+12.0        2.0
+13.0        5.99
+14.0        15.99
+15.0        122.89
+16.0        1.0
+17.0        3.0
+18.0        6.99
+19.0        1.0
+28.0        44.96
+29.0        444.6
+30.0        63.94
+31.0        999.0
+32.0        742.33
+33.0        10.99
+34.0        1.0
+
+FORMULA: C2H6
+COMMENT: Any=200 ; NIST MS# 23, Seq# M168 |RI:220|
+INCHI: InChI=1S/C2H6/c1-2/h1-2H3
+SMILES: CC
+IONMODE: positive
+COMPOUND_NAME: Ethane
+RETENTION_TIME: None
+ADDUCT: [M]+
+PRECURSOR_MZ: 29.99945142009076
+NUM PEAKS: 14
+2.0         2.0
+12.0        4.0
+13.0        9.99
+14.0        29.97
+15.0        43.96
+16.0        1.0
+24.0        5.0
+25.0        34.97
+26.0        231.79
+27.0        331.7
+28.0        999.0
+29.0        214.81
+30.0        261.76
+31.0        5.0
+