diff test-data/add_key/add_key_test2_out.msp @ 10:5be32c7ce669 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/add_key/add_key_test2_out.msp	Mon Feb 05 10:41:48 2024 +0000
@@ -0,0 +1,48 @@
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C20H12
+INCHIKEY: CSHWQDPOILHKBI-UHFFFAOYSA-N
+SMILES: C1=CC2=C3C(=C1)C1=CC=CC4=C1C(=CC=C4)C3=CC=C2
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Perylene
+RETENTION_TIME: None
+RETENTION_INDEX: 2886.9
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 251.08595400000002
+ADDUCT: [M]+
+NUM PEAKS: 3
+250.07765   0.3282529462971431
+252.09323   1.0
+253.09656   0.20573802940517583
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H10
+INCHIKEY: YNPNZTXNASCQKK-UHFFFAOYSA-N
+SMILES: C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Phenanthrene
+RETENTION_TIME: None
+RETENTION_INDEX: 1832.9
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 177.070224
+ADDUCT: [M]+
+NUM PEAKS: 5
+152.0619    0.1657993569424221
+176.062     0.24558560966311757
+177.06982   0.12764433529926775
+178.0775    1.0
+179.08078   0.16394988149600653
+