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MassBank Record: KO001555

4-Oxohexanoic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]-

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

ACCESSION: KO001555
RECORD_TITLE: 4-Oxohexanoic acid; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-001r-9100000000-f1abb6238574c1f7b2d1
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  35.000 19802.0 14
  41.200 34653.5 25
  44.900 29703.0 21
  54.900 123762.5 89
  57.300 455446.0 328
  68.600 9901.0 7
  81.200 376238.0 271
  83.500 1386140.0 999
  85.000 1094060.5 788
  93.200 24752.5 18
  111.200 410891.5 296
  129.100 69307.0 50
//

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