ACCESSION: MSBNK-RIKEN-PR100843
RECORD_TITLE: 2-Hydroxyisocaproic acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: 2-Hydroxyisocaproic acid
CH$NAME: 2-Hydroxyisocaproate
CH$NAME: 2-Hydroxy-4-methylvaleric acid
CH$NAME: leucic acid
CH$NAME: alpha-hydroxyisocaproic acid
CH$COMPOUND_CLASS: Hydroxy fatty acids
CH$FORMULA: C₆H₁₂O₃
CH$EXACT_MASS: 132.07864
CH$SMILES: CC(C)CC(O)C(O)=O
CH$IUPAC: InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)
CH$LINK: CAS 498-36-2
CH$LINK: CHEMSPIDER 388986
CH$LINK: KEGG C03264
CH$LINK: PUBCHEM CID:439960
CH$LINK: INCHIKEY LVRFTAZAXQPQHI-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID80862047

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DATE 2008.07.29
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 131.07084
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001r-7900000000-7ab0c9dc80e61fa580c9
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  69.0359 51.9 65
  85.0667 639 801
  131.0708 796.8 999
//