MassBank Record: MT000034

Home Search Record Index

DL-alpha-Hydroxybutyric acid; LC-ESI-IT; MS2; m/z: 103.1; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MT000034
RECORD_TITLE: DL-alpha-Hydroxybutyric acid; LC-ESI-IT; MS2; m/z: 103.1; [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$NAME: 2-HydroxyButyrate
CH$NAME: DL-alpha-Hydroxybutyric acid
CH$COMPOUND_CLASS: Natural Product; Fatty Acyls; Fatty Acids and Conjugates; Hydroxy fatty acids
CH$FORMULA: C4H8O3
CH$EXACT_MASS: 104.0473400000000054888005251996219158172607421875
CH$SMILES: CCC(O)C(O)=O
CH$IUPAC: InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)
CH$LINK: CAS 565-70-8
CH$LINK: COMPTOX DTXSID8041903
CH$LINK: HMDB HMDB00008
CH$LINK: INCHIKEY AFENDNXGAFYKQO-UHFFFAOYSA-N
CH$LINK: KEGG C05984
CH$LINK: LIPIDMAPS LMFA01050342

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$FOCUSED_ION: PRECURSOR_M/Z 103.1
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-0udi-2900000000-3c7915ea71886873f024
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  57.1 21.9 219
  59.2 0.3 3
  71.2 0.3 3
  75.1 1.5 15
  85.2 0.8 8
  102.3 1.3 13
  103.1 100.0 999
  104.1 0.2 2
//