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view 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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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