ACCESSION: MSBNK-RIKEN_ReSpect-PT210050
RECORD_TITLE: 2-hydroxypentanoic acid, DL-2-Hydroxyvaleric acid sodium salt hydrate, 2-hydroxy-pentanoic acid; LC-ESI-QTOF; MS2
DATE: 2008.07.29
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: 2-hydroxypentanoic acid
CH$NAME: DL-2-Hydroxyvaleric acid sodium salt hydrate
CH$NAME: 2-hydroxy-pentanoic acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Valeric acid
CH$FORMULA: C₅H₁₀O₃
CH$EXACT_MASS: 118.132
CH$SMILES: CCCC(C(=O)O)O
CH$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: INCHIKEY JRHWHSJDIILJAT-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

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

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
//