Mercurial > repos > recetox > matchms_networking

diff test-data/split/one-per-file/1NITROPYRENE.msp @ 5:8147d93d372d 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 14:29:16 +0000
parents 0009acc67c12
children
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--- a/test-data/split/one-per-file/1NITROPYRENE.msp	Thu May 25 09:06:20 2023 +0000
+++ b/test-data/split/one-per-file/1NITROPYRENE.msp	Tue Jun 27 14:29:16 2023 +0000
@@ -1,9 +1,6 @@
 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
@@ -19,7 +16,9 @@
 MOLECULAR_FORMULA: C16H9NO2
 TOTAL_EXACT_MASS: 247.063328528
 COMPOUND_NAME: 1-NITROPYRENE
-PRECURSOR_MZ: 0
+SPECTRUM_ID: JP000001
+NOMINAL_MASS: 247.063328528
+PRECURSOR_MZ: 0.0
 PARENT_MASS: 247.06333
 NUM PEAKS: 75
 51.0        2.66