MassBank Record: MT000041



 3-Hydroxydecanoic acid; LC-ESI-IT; MS2; m/z: 187.2; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: MT000041
RECORD_TITLE: 3-Hydroxydecanoic acid; LC-ESI-IT; MS2; m/z: 187.2; [M-H]-
DATE: 2016.01.19 (2009.08.07, 2012.10.30)
AUTHORS: Evans A MMetabolon Inc., Mitchell MMetabolon Inc., DeHaven C DMetabolon Inc., Barrett TMetabolon Inc., Milgram EMetabolon Inc., Metabolon Inc.
LICENSE: CC BY-NC-ND
COPYRIGHT: Copyright (C) 2003-2009 Metabolon, Inc.

CH$NAME: 3-Hydroxydecanoic acid CH$NAME: 3-hydroxydecanoate CH$COMPOUND_CLASS: Natural Product; Fatty Acyls; Fatty Acids and Conjugates; Hydroxy fatty acids CH$FORMULA: C10H20O3 CH$EXACT_MASS: 188.14124 CH$SMILES: CCCCCCCC(O)CC(O)=O CH$IUPAC: InChI=1S/C10H20O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h9,11H,2-8H2,1H3,(H,12,13) CH$LINK: CAS 5561-87-5 CH$LINK: HMDB HMDB02203 CH$LINK: LIPIDMAPS LMFA01050153 CH$LINK: INCHIKEY FYSSBMZUBSBFJL-UHFFFAOYSA-N
AC$INSTRUMENT: LTQ XL, Thermo Finnigan AC$INSTRUMENT_TYPE: LC-ESI-IT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 187.2 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5
PK$SPLASH: splash10-0a4i-9000000000-616c6c1304ee3dc8333d PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 59.1 100.0 999 59.9 0.1 1 125.2 0.2 2 127.2 1.0 10 141.2 2.5 25 169.1 0.1 1 187.2 0.3 3 //