Mercurial > repos > recetox > matchms_formatter

diff test-data/split/one-per-file/24DINITROPHENOL.msp @ 10:1b09315a3f87 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 14:25:59 +0000
parents e1ee139b279a
children
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--- a/test-data/split/one-per-file/24DINITROPHENOL.msp	Thu May 25 09:06:00 2023 +0000
+++ b/test-data/split/one-per-file/24DINITROPHENOL.msp	Tue Jun 27 14:25:59 2023 +0000
@@ -1,9 +1,6 @@
 SYNONYM: 2,4-DINITROPHENOL
-DB#: JP000002
 INCHIKEY: UFBJCMHMOXMLKC-UHFFFAOYSA-N
-MW: 184.01202122799998
 FORMULA: C6H4N2O5
-ACCESSION: JP000002
 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
 LICENSE: CC BY-NC-SA
 INSTRUMENT: VARIAN MAT-44
@@ -19,7 +16,9 @@
 MOLECULAR_FORMULA: C6H4N2O5
 TOTAL_EXACT_MASS: 184.01202122799998
 COMPOUND_NAME: 2,4-DINITROPHENOL
-PRECURSOR_MZ: 0
+SPECTRUM_ID: JP000002
+NOMINAL_MASS: 184.01202122799998
+PRECURSOR_MZ: 0.0
 PARENT_MASS: 184.01202
 NUM PEAKS: 64
 51.0        27.22