ACCESSION: MSBNK-Metabolon-MT000041
RECORD_TITLE: 3-Hydroxydecanoic acid; LC-ESI-IT; MS2; m/z: 187.2; [M-H]-
DATE: 2016.01.19 (Created 2009.08.07, modified 2012.10.30)
AUTHORS: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, 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$LINK: INCHIKEY FYSSBMZUBSBFJL-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID40864486

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
//