Mercurial > repos > recetox > msp_merge

diff test-data/1-NITROPYRENE.msp @ 0:c2862090e321 draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_merge commit 51ff658aecc8738ef57af512229cd155763082d1
author recetox
date Thu, 19 May 2022 12:04:25 +0000
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/1-NITROPYRENE.msp	Thu May 19 12:04:25 2022 +0000
@@ -0,0 +1,100 @@
+SYNONYM: 1-NITROPYRENE
+DB#: JP000001
+INCHIKEY: ALRLPDGCPYIVHP-UHFFFAOYSA-N
+MW: 247.063328528
+FORMULA: C16H9NO2
+ACCESSION: JP000001
+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
+PRECURSOR_MZ: 0
+PARENT_MASS: 247.06333
+NUM PEAKS: 75
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+