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MassBank Record: KO001556

4-Oxohexanoic acid; LC-ESI-QQ; MS2; CE:40 V; [M-H]-

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

ACCESSION: KO001556
RECORD_TITLE: 4-Oxohexanoic acid; LC-ESI-QQ; MS2; CE:40 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 O014

CH$NAME: 4-Oxohexanoate
CH$NAME: 4-keto-n-caproic acid
CH$NAME: 4-oxo-hexanoic acid
CH$NAME: 4-Oxohexanoic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H10O3
CH$EXACT_MASS: 130.06299
CH$SMILES: CCC(=O)CCC(O)=O
CH$IUPAC: InChI=1S/C6H10O3/c1-2-5(7)3-4-6(8)9/h2-4H2,1H3,(H,8,9)
CH$LINK: PUBCHEM SID:7850250
CH$LINK: INCHIKEY CLJBDOUIEHLLEN-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID20912252

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 40 V

MS$FOCUSED_ION: PRECURSOR_M/Z 129
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0kai-9000000000-4c70d5770db9c09c1289
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  36.800 9901.0 48
  54.900 163366.5 785
  57.000 207921.0 999
  81.100 113861.5 547
  83.100 143564.5 690
  85.000 54455.5 262
//

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