ACCESSION: MSBNK-Keio_Univ-KO000330
RECORD_TITLE: Butanoic 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 B006

CH$NAME: Butanoate
CH$NAME: Butyrate
CH$NAME: Butanoic acid
CH$NAME: Butyric acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₄H₈O₂
CH$EXACT_MASS: 88.05243
CH$SMILES: CCCC(O)=O
CH$IUPAC: InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)
CH$LINK: CAS 107-92-6
CH$LINK: CHEBI 30772
CH$LINK: CHEMPDB BUA
CH$LINK: KEGG C00246
CH$LINK: NIKKAJI J4.068A
CH$LINK: PUBCHEM SID:3545
CH$LINK: INCHIKEY FERIUCNNQQJTOY-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8021515

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$FOCUSED_ION: PRECURSOR_M/Z 87
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000i-9000000000-efbb0e35a19a1713240b
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  41.200 29703.0 176
  44.200 29703.0 176
  57.800 14851.5 88
  87.400 168317.0 999
//