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MassBank Record: KO001008

beta-Hydroxybutyric acid; LC-ESI-QQ; MS2; CE:10 V; [M-H]-

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

ACCESSION: KO001008
RECORD_TITLE: beta-Hydroxybutyric acid; LC-ESI-QQ; MS2; CE:10 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID H022

CH$NAME: b-Hydroxybutyrate
CH$NAME: (R)-3-Hydroxybutyric acid
CH$NAME: (R)-3-Hydroxybutanoic acid
CH$NAME: (R)-3-Hydroxybutanoate
CH$NAME: beta-Hydroxybutyric acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C4H8O3
CH$EXACT_MASS: 104.04734
CH$SMILES: C[C@@H](O)CC(O)=O
CH$IUPAC: InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1
CH$LINK: CHEBI 17066
CH$LINK: KEGG C01089
CH$LINK: PUBCHEM SID:4324
CH$LINK: INCHIKEY WHBMMWSBFZVSSR-GSVOUGTGSA-N
CH$LINK: COMPTOX DTXSID3041829

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 103
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0udi-1900000000-b34932b6f2ee5bca9697
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  42.600 9901.0 1
  57.300 153465.5 1
  59.000 26678244.5 200
  73.300 24752.5 1
  101.600 49505.0 1
  103.000 133059539.0 999
//

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