ACCESSION: MSBNK-RIKEN-PR100857
RECORD_TITLE: DL-2-Hydroxyvaleric 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$NAME: DL-2-Hydroxyvaleric acid
CH$NAME: 2-hydroxy-pentanoic acid
CH$COMPOUND_CLASS: Hydroxy fatty acids
CH$FORMULA: C₅H₁₀O₃
CH$EXACT_MASS: 118.06299
CH$SMILES: CCCC(O)C(O)=O
CH$IUPAC: InChI=1S/C5H10O3/c1-2-3-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)
CH$LINK: CAS 617-31-2
CH$LINK: CHEMSPIDER 88482
CH$LINK: LIPIDBANK DFA0273
CH$LINK: LIPIDMAPS LMFA01050007
CH$LINK: PUBCHEM CID:98009
CH$LINK: INCHIKEY JRHWHSJDIILJAT-UHFFFAOYSA-N

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$FOCUSED_ION: PRECURSOR_M/Z 117.05519
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-01b9-5900000000-01385a49616d72e0af48
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  71.0507 147.5 630
  116.9296 9.098 39
  117.0552 233.9 999
//