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view test-data/combineAnnotations_input_beams.tsv @ 12:5dd61e94d70d draft

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planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit bbbcc75d51c020446fd00d76f908a6250266cfea
author tomnl
date Fri, 13 Sep 2019 11:53:46 -0400
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name	mz	rt	intensity	exact_mass	ppm_error	adduct	C	H	N	O	P	S	molecular_formula	compound_name	compound_id
M116T48	116.070798346478	48.102596282959	111060511.65675	116.070605	-1.66576609124689	[M+H]+	5	9	1	2	0	0	C5H9NO2	L-Proline	HMDB0000162
M116T48	116.070798346478	48.102596282959	111060511.65675	116.070605	-1.66576609124689	[M+H]+	5	9	1	2	0	0	C5H9NO2	Phosphorus	HMDB0001315
M116T48	116.070798346478	48.102596282959	111060511.65675	116.070605	-1.66576609124689	[M+H]+	5	9	1	2	0	0	C5H9NO2	D-Proline	HMDB0003411
M116T48	116.070798346478	48.102596282959	111060511.65675	116.070605	-1.66576609124689	[M+H]+	5	9	1	2	0	0	C5H9NO2	Acetamidopropanal	HMDB0012880
M116T48	116.070798346478	48.102596282959	111060511.65675	116.070605	-1.66576609124689	[M+H]+	5	9	1	2	0	0	C5H9NO2	4-Amino-2-methylenebutanoic acid	HMDB0030409
M116T48	116.070798346478	48.102596282959	111060511.65675	116.070605	-1.66576609124689	[M+H]+	5	9	1	2	0	0	C5H9NO2	Pterolactam	HMDB0034208