ACCESSION: MSBNK-Keio_Univ-KO000426
RECORD_TITLE: 1-Hexanoic 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 C035

CH$NAME: Hexanoate
CH$NAME: n-Caproic acid
CH$NAME: Hexylic acid
CH$NAME: Hexanoic acid
CH$NAME: 1-Hexanoic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₆H₁₂O₂
CH$EXACT_MASS: 116.08373
CH$SMILES: CCCCCC(O)=O
CH$IUPAC: InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)
CH$LINK: CAS 142-62-1
CH$LINK: CHEBI 30776
CH$LINK: KEGG C01585
CH$LINK: NIKKAJI J2.546A
CH$LINK: PUBCHEM SID:4740
CH$LINK: INCHIKEY FUZZWVXGSFPDMH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID7021607

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$FOCUSED_ION: PRECURSOR_M/Z 115
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-0900000000-f5b00c5e9d90d801ab16
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  58.800 74257.5 1
  70.900 559406.5 1
  72.700 14851.5 1
  97.300 277228.0 1
  114.100 217822.0 1
  115.100 430792510.0 999
  133.100 173267.5 1
//