Mercurial > repos > recetox > matchms_networking

diff test-data/split/chunk-size/chunk_2.msp @ 5:8147d93d372d draft
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: 3b512cb31cb5
--- a/test-data/split/chunk-size/chunk_2.msp	Thu May 25 09:06:20 2023 +0000
+++ b/test-data/split/chunk-size/chunk_2.msp	Tue Jun 27 14:29:16 2023 +0000
@@ -1,9 +1,6 @@
 SYNONYM: 2,4,5-TRICHLOROPHENOL
-DB#: JP000009
 INCHIKEY: LHJGJYXLEPZJPM-UHFFFAOYSA-N
-MW: 195.924947756
 FORMULA: C6H3Cl3O
-ACCESSION: JP000009
 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
 LICENSE: CC BY-NC-SA
 INSTRUMENT: VARIAN MAT-44
@@ -19,6 +16,8 @@
 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
@@ -89,11 +88,8 @@
 202.0       3.15
 
 SYNONYM: 2,4,6-TRICHLOROPHENOL
-DB#: JP000010
 INCHIKEY: LINPIYWFGCPVIE-UHFFFAOYSA-N
-MW: 195.924947756
 FORMULA: C6H3Cl3O
-ACCESSION: JP000010
 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
 LICENSE: CC BY-NC-SA
 INSTRUMENT: VARIAN MAT-44
@@ -109,6 +105,8 @@
 MOLECULAR_FORMULA: C6H3Cl3O
 TOTAL_EXACT_MASS: 195.924947756
 COMPOUND_NAME: 2,4,6-TRICHLOROPHENOL
+SPECTRUM_ID: JP000010
+NOMINAL_MASS: 195.924947756
 PRECURSOR_MZ: 0.0
 PARENT_MASS: 195.92495
 NUM PEAKS: 66