Mercurial > repos > computational-metabolomics > metfrag

diff test-data/winter_pos.msp @ 0:fd5c0b39569a draft

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"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
author computational-metabolomics
date Wed, 05 Feb 2020 12:30:06 -0500
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/winter_pos.msp	Wed Feb 05 12:30:06 2020 -0500
@@ -0,0 +1,34 @@
+NAME: pos_27_winter_Marpol_27_2.E.3_01_17272:1
+AlignmentID: 1
+RETENTIONTIME: 720.852
+PRECURSORMZ: 149.13513692
+METABOLITENAME: Unknown
+ADDUCTIONNAME: [M+H]+
+NumPeaks: 3
+121.099329887276	182
+149.133267159026	510
+150.14016979533	114
+
+NAME: pos_27_winter_Marpol_27_2.E.3_01_17272:2
+AlignmentID: 2
+RETENTIONTIME: 650.574
+PRECURSORMZ: 151.11569214
+METABOLITENAME: Unknown
+ADDUCTIONNAME: [M+H]+
+NumPeaks: 3
+136.090178471023	168
+151.110697295085	1052
+152.117423567352	136
+
+NAME: pos_27_winter_Marpol_27_2.E.3_01_17272:3
+AlignmentID: 3
+RETENTIONTIME: 42.174
+PRECURSORMZ: 166.09213257
+METABOLITENAME: Unknown
+ADDUCTIONNAME: [M+H]+
+NumPeaks: 5
+121.067062911877	262
+131.049505932606	146
+137.060202192821	531
+149.059561491169	254
+166.08537028381	545