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diff test-data/A06_spec_trees_merged_pls.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/A06_spec_trees_merged_pls.msp	Wed Feb 05 12:30:06 2020 -0500
@@ -0,0 +1,87 @@
+RECORD_TITLE: 12_15: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]
+AC$MASS_SPECTROMETRY: ION_MODE NA
+MS$FOCUSED_ION: PRECURSOR_M/Z  353.040466309
+MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
+CH$FORMULA: C8H24N3P2S4
+AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
+AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00
+PK$NUM_PEAK: 2
+PK$ANNOTATION: m/z tentative_formula formula_count adduct
+137.0456324	CH15NPS2	137.0456324
+196.0252314	C5H12N2PS2	196.0252314
+PK$PEAK: m/z int. rel.int.
+137.0456324	271.65788269	62.8779325411
+196.0252314	432.040100098	100.0
+
+RECORD_TITLE: 12_15: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]
+AC$MASS_SPECTROMETRY: ION_MODE NA
+MS$FOCUSED_ION: PRECURSOR_M/Z  353.040466309
+MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
+CH$FORMULA: C8H24N3P2S4
+AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
+AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40.00
+PK$NUM_PEAK: 12
+PK$ANNOTATION: m/z tentative_formula formula_count adduct
+86.0964254	C5H11N	86.0964254
+110.0712734	C5H7N3	110.0712734
+123.0264544	C7H6S,C3H9NPS	123.0264544
+137.0456324	CH15NPS2	137.0456324
+174.9928464	C3H12P2S2	174.9928464
+177.0084964	C3H14P2S2	177.0084964
+186.0411934	H17N3P2S2	186.0411934
+194.0002214	C5H9N2S3,CH12N3PS3	194.0002214
+194.0065214	C4H9N3P2S	194.0065214
+196.0252314	C5H12N2PS2	196.0252314
+196.0286034	C2H16N2PS3	196.0286034
+233.0394884	C6H18NS4	233.0394884
+PK$PEAK: m/z int. rel.int.
+86.0964254	371.63130188	5.91116935971
+110.0712734	591.911804199	9.41495213921
+123.0264544	532.023727417	8.46237208824
+137.0456324	320.305679321	5.09478374874
+174.9928464	6286.93375651	100.0
+177.0084964	1588.13269043	25.2608465738
+186.0411934	348.731552124	5.54692582474
+194.0002214	386.191268921	6.14276026881
+194.0065214	1241.16925049	19.7420443504
+196.0252314	243.325553894	3.87033748593
+196.0286034	720.052612305	11.4531604784
+233.0394884	530.847488403	8.44366282456
+
+RECORD_TITLE: 12_15: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00]
+AC$MASS_SPECTROMETRY: ION_MODE NA
+MS$FOCUSED_ION: PRECURSOR_M/Z  353.040466309
+MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
+CH$FORMULA: C8H24N3P2S4
+AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
+AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80.00
+PK$NUM_PEAK: 13
+PK$ANNOTATION: m/z tentative_formula formula_count adduct
+76.0215474	C2H5NS	76.0215474
+109.0760244	C6H8N2	109.0760244
+110.0712734	C5H7N3	110.0712734
+137.0456324	CH15NPS2	137.0456324
+139.0326024	C2H9N3PS,C6H6N2S	139.0326024
+174.9928464	C3H12P2S2	174.9928464
+176.0006714	C3H13P2S2	176.0006714
+177.0084964	C3H14P2S2	177.0084964
+184.0031394	C3H9N3S3	184.0031394
+186.0411934	H17N3P2S2	186.0411934
+194.0002214	C5H9N2S3,CH12N3PS3	194.0002214
+194.0065214	C4H9N3P2S	194.0065214
+195.0078904	C5H10N2S3	195.0078904
+PK$PEAK: m/z int. rel.int.
+76.0215474	379.493642171	3.68804424582
+109.0760244	364.92791748	3.54648973433
+110.0712734	843.262105306	8.19509896767
+137.0456324	338.304992676	3.28775937967
+139.0326024	289.75042216	2.81589006619
+174.9928464	10289.8343099	100.0
+176.0006714	234.601882935	2.2799383923
+177.0084964	225.965415955	2.19600636074
+184.0031394	274.209452311	2.66485780094
+186.0411934	274.260437012	2.66535328706
+194.0002214	490.205210368	4.76397574154
+194.0065214	2064.41691081	20.0626836996
+195.0078904	319.455037435	3.10456930417
+