ACCESSION: MSBNK-Keio_Univ-KO001554
RECORD_TITLE: 4-Oxohexanoic acid; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-000i-9500000000-e78821539aaefff943d8
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  44.800 39604.0 1
  55.500 39604.0 1
  57.300 306931.0 11
  59.000 69307.0 2
  66.900 59406.0 2
  80.900 267327.0 9
  83.000 3356439.0 115
  85.300 29034682.5 999
  92.800 108911.0 4
  111.100 7673275.0 264
  129.000 12267339.0 422
//