Mercurial > repos > recetox > matchms_networking

diff test-data/split/chunk-size/chunk_0.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 3b512cb31cb5
line wrap: on
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--- a/test-data/split/chunk-size/chunk_0.msp	Thu May 25 09:06:20 2023 +0000
+++ b/test-data/split/chunk-size/chunk_0.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
@@ -19,6 +16,8 @@
 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
@@ -99,11 +98,8 @@
 248.0       10.16
 
 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
@@ -119,6 +115,8 @@
 MOLECULAR_FORMULA: C6H4N2O5
 TOTAL_EXACT_MASS: 184.01202122799998
 COMPOUND_NAME: 2,4-DINITROPHENOL
+SPECTRUM_ID: JP000002
+NOMINAL_MASS: 184.01202122799998
 PRECURSOR_MZ: 0.0
 PARENT_MASS: 184.01202
 NUM PEAKS: 64
@@ -188,11 +186,8 @@
 186.0       1.34
 
 SYNONYM: 3,4-DICHLOROPHENOL
-DB#: JP000003
 INCHIKEY: WDNBURPWRNALGP-UHFFFAOYSA-N
-MW: 161.963920108
 FORMULA: C6H4Cl2O
-ACCESSION: JP000003
 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
 LICENSE: CC BY-NC-SA
 INSTRUMENT: VARIAN MAT-44
@@ -208,6 +203,8 @@
 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
@@ -249,11 +246,8 @@
 166.0       9.78
 
 SYNONYM: 2,5-DICHLOROPHENOL
-DB#: JP000004
 INCHIKEY: RANCECPPZPIPNO-UHFFFAOYSA-N
-MW: 161.963920108
 FORMULA: C6H4Cl2O
-ACCESSION: JP000004
 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
 LICENSE: CC BY-NC-SA
 INSTRUMENT: VARIAN MAT-44
@@ -269,6 +263,8 @@
 MOLECULAR_FORMULA: C6H4Cl2O
 TOTAL_EXACT_MASS: 161.963920108
 COMPOUND_NAME: 2,5-DICHLOROPHENOL
+SPECTRUM_ID: JP000004
+NOMINAL_MASS: 161.963920108
 PRECURSOR_MZ: 0.0
 PARENT_MASS: 161.96392
 NUM PEAKS: 44