accession	smiles	mass	ms.mode	peak.mztheo	peak.mzexp 	peak.intensity	chrom.col.id	chrom.rt	formula	name
PR010001	NCCCN	74.0844	pos	73	73.012	999	mycol	78	C3H10N2	1,3-Diaminopropane
PR010001	NCCCN	74.0844	pos	86	85.998	407	mycol	78	C3H10N2	1,3-Diaminopropane
PR010001	NCCCN	74.0844	pos	174	174.003	481	mycol	78	C3H10N2	1,3-Diaminopropane
PR010002	OCC(O)(C1)OCC(O)(CO)O1	180.06339	pos	73	73.076	999	mycol	189	C6H12O6	1,3-Dihydroxyacetone dimer
PR010003	OC(=O)CC(O)(CC(O)=O)C(O)=O	192.027	pos	73	73.005	999	mycol	45	C6H8O7	Citric acid
PR010004	COc(c1)c(O)ccc(C=CC(O)=O)1	194.05791	pos	73	72.997	999	mycol	90	C10H10O4	trans-4-Hydroxy-3-methoxycinnamate
PR010006	CNC[C@H](O)c(c1)cc(O)cc1	167.09463	pos	73	73.024	751	mycol	176	C9H13NO2	(R)-(-)-Phenylephrine
PR010006	CNC[C@H](O)c(c1)cc(O)cc1	167.09463	pos	116	116.011	999	mycol	176	C9H13NO2	(R)-(-)-Phenylephrine
PR010007	OC(=O)C(N)(C1)C1	101.04768	pos	73	73.009	999	mycol	120	C4H7NO2	1-Aminocyclopropane-1-carboxylic acid
PR010007	OC(=O)C(N)(C1)C1	101.04768	pos	147	147.048	533	mycol	120	C4H7NO2	1-Aminocyclopropane-1-carboxylic acid
PR010008	OC(=O)Cc(c1)ccc(O)c1	152.04734	pos	73	73.032	999	mycol	156	C8H8O3	4-Hydroxyphenylacetic acid
