Mercurial > repos > recetox > matchms_similarity

diff test-data/split/num-chunks/chunk_0.msp @ 0:e5010b19d64d draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
author recetox
date Tue, 27 Jun 2023 14:26:29 +0000
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/split/num-chunks/chunk_0.msp	Tue Jun 27 14:26:29 2023 +0000
@@ -0,0 +1,366 @@
+SYNONYM: 1-NITROPYRENE
+INCHIKEY: ALRLPDGCPYIVHP-UHFFFAOYSA-N
+FORMULA: C16H9NO2
+AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
+LICENSE: CC BY-NC-SA
+INSTRUMENT: VARIAN MAT-44
+SMILES: [O-1][N+1](=O)c(c4)c(c1)c(c3c4)c(c2cc3)c(ccc2)c1
+INCHI: InChI=1S/C16H9NO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H
+SMILES_2: [H]C=1C([H])=C2C([H])=C([H])C3=C([H])C([H])=C(C=4C([H])=C([H])C(C1[H])=C2C34)N(=O)=O
+INSTRUMENT_TYPE: EI-B
+MS_LEVEL: MS1
+IONIZATION_ENERGY: 70 eV
+ION_TYPE: [M]+*
+IONIZATION_MODE: positive
+LAST_AUTO-CURATION: 1495210335755
+MOLECULAR_FORMULA: C16H9NO2
+TOTAL_EXACT_MASS: 247.063328528
+COMPOUND_NAME: 1-NITROPYRENE
+SPECTRUM_ID: JP000001
+NOMINAL_MASS: 247.063328528
+PRECURSOR_MZ: 0.0
+PARENT_MASS: 247.06333
+NUM PEAKS: 75
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+
+SYNONYM: 3,4-DICHLOROPHENOL
+INCHIKEY: WDNBURPWRNALGP-UHFFFAOYSA-N
+FORMULA: C6H4Cl2O
+AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
+LICENSE: CC BY-NC-SA
+INSTRUMENT: VARIAN MAT-44
+SMILES: Oc(c1)cc(Cl)c(Cl)c1
+INCHI: InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H
+SMILES_2: [H]OC1=C([H])C([H])=C(Cl)C(Cl)=C1[H]
+INSTRUMENT_TYPE: EI-B
+MS_LEVEL: MS1
+IONIZATION_ENERGY: 70 eV
+ION_TYPE: [M]+*
+IONIZATION_MODE: positive
+LAST_AUTO-CURATION: 1495210335820
+MOLECULAR_FORMULA: C6H4Cl2O
+TOTAL_EXACT_MASS: 161.963920108
+COMPOUND_NAME: 3,4-DICHLOROPHENOL
+SPECTRUM_ID: JP000003
+NOMINAL_MASS: 161.963920108
+PRECURSOR_MZ: 0.0
+PARENT_MASS: 161.96392
+NUM PEAKS: 36
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+SYNONYM: 2,6-DICHLOROPHENOL
+INCHIKEY: HOLHYSJJBXSLMV-UHFFFAOYSA-N
+FORMULA: C6H4Cl2O
+AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
+LICENSE: CC BY-NC-SA
+INSTRUMENT: VARIAN MAT-44
+SMILES: Clc(c1)c(O)c(Cl)cc1
+INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H
+SMILES_2: [H]OC=1C(Cl)=C([H])C([H])=C([H])C1Cl
+INSTRUMENT_TYPE: EI-B
+MS_LEVEL: MS1
+IONIZATION_ENERGY: 70 eV
+ION_TYPE: [M]+*
+IONIZATION_MODE: positive
+LAST_AUTO-CURATION: 1495210335848
+MOLECULAR_FORMULA: C6H4Cl2O
+TOTAL_EXACT_MASS: 161.963920108
+COMPOUND_NAME: 2,6-DICHLOROPHENOL
+SPECTRUM_ID: JP000005
+NOMINAL_MASS: 161.963920108
+PRECURSOR_MZ: 0.0
+PARENT_MASS: 161.96392
+NUM PEAKS: 33
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+SYNONYM: 2,4-DICHLOROPHENOL
+INCHIKEY: HFZWRUODUSTPEG-UHFFFAOYSA-N
+FORMULA: C6H4Cl2O
+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
+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
+COMPOUND_NAME: 2,4-DICHLOROPHENOL
+SPECTRUM_ID: JP000007
+NOMINAL_MASS: 161.963920108
+PRECURSOR_MZ: 0.0
+PARENT_MASS: 161.96392
+NUM PEAKS: 37
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+SYNONYM: 2,4,5-TRICHLOROPHENOL
+INCHIKEY: LHJGJYXLEPZJPM-UHFFFAOYSA-N
+FORMULA: C6H3Cl3O
+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)c(Cl)1
+INCHI: InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H
+SMILES_2: [H]OC1=C([H])C(Cl)=C(Cl)C([H])=C1Cl
+INSTRUMENT_TYPE: EI-B
+MS_LEVEL: MS1
+IONIZATION_ENERGY: 70 eV
+ION_TYPE: [M]+*
+IONIZATION_MODE: positive
+LAST_AUTO-CURATION: 1495210336033
+MOLECULAR_FORMULA: C6H3Cl3O
+TOTAL_EXACT_MASS: 195.924947756
+COMPOUND_NAME: 2,4,5-TRICHLOROPHENOL
+SPECTRUM_ID: JP000009
+NOMINAL_MASS: 195.924947756
+PRECURSOR_MZ: 0.0
+PARENT_MASS: 195.92495
+NUM PEAKS: 65
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