ACCESSION: MSBNK-Metabolon-MT000081
RECORD_TITLE: alpha-Hydroxyisovaleric acid; LC-ESI-IT; MS2; m/z: 117.1; [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$NAME: alpha-Hydroxyisovaleric acid
CH$NAME: alpha-hydroxyisovalerate
CH$COMPOUND_CLASS: Natural Product; Fatty Acyls; Fatty Acids and Conjugates; Hydroxy fatty acids
CH$FORMULA: C₅H₁₀O₃
CH$EXACT_MASS: 118.06299
CH$SMILES: CC(C)C(O)C(O)=O
CH$IUPAC: InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)
CH$LINK: CAS 600-37-3
CH$LINK: HMDB HMDB00407
CH$LINK: INCHIKEY NGEWQZIDQIYUNV-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID10863305

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$FOCUSED_ION: PRECURSOR_M/Z 117.1
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-00di-9000000000-053084615922d2811fc0
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  59.2 0.2 2
  71.0 100.0 999
  71.9 0.2 2
  73.0 0.2 2
  89.0 0.1 1
  98.0 0.1 1
  99.1 1.2 12
//