MassBank Record: MT000033

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DL-beta-Hydroxybutyric acid; LC-ESI-IT; MS2; m/z: 105.1; [M+H]+

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

ACCESSION: MT000033
RECORD_TITLE: DL-beta-Hydroxybutyric acid; LC-ESI-IT; MS2; m/z: 105.1; [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$NAME: DL-beta-Hydroxybutyric acid
CH$NAME: 3-HydroxyButyrate
CH$COMPOUND_CLASS: Natural Product; Fatty Acyls; Fatty Acids and Conjugates; Hydroxy fatty acids
CH$FORMULA: C4H8O3
CH$EXACT_MASS: 104.0473400000000054888005251996219158172607421875
CH$SMILES: CC(O)CC(O)=O
CH$IUPAC: InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)
CH$LINK: CAS 625-72-9
CH$LINK: COMPTOX DTXSID60859511
CH$LINK: HMDB HMDB00357
CH$LINK: INCHIKEY WHBMMWSBFZVSSR-UHFFFAOYSA-N
CH$LINK: KEGG C01089
CH$LINK: LIPIDMAPS LMFA01050005

AC$INSTRUMENT: LTQ XL, Thermo Finnigan
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 105.1
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-000i-9000000000-7f0ec480b3c3c3911acd
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  55.3 0.1 1
  58.2 1.1 11
  63.2 0.2 2
  69.2 0.2 2
  73.1 15.2 152
  73.8 0.1 1
  76.2 0.2 2
  77.2 0.3 3
  86.1 0.5 5
  87.1 100.0 999
  88.0 0.2 2
  89.1 8.1 81
  91.1 0.2 2
  105.2 0.2 2
  107.1 0.3 3
//