ACCESSION: MSBNK-Keio_Univ-KO000428
RECORD_TITLE: 1-Hexanoic 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 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 30 V

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

PK$SPLASH: splash10-014i-5900000000-52b3e7f8b01498621772
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  43.400 44554.5 200
  71.000 29703.0 133
  95.000 9901.0 44
  96.800 59406.0 266
  115.400 222772.5 999
//