ACCESSION: MSBNK-Keio_Univ-KO000436
RECORD_TITLE: Octanoic 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 C037

CH$NAME: Octanoate
CH$NAME: Octylic acid
CH$NAME: Caprylic acid
CH$NAME: Octanoic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₁₆O₂
CH$EXACT_MASS: 144.11503
CH$SMILES: CCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)
CH$LINK: CAS 124-07-2
CH$LINK: CHEBI 28837
CH$LINK: CHEMPDB OCA
CH$LINK: KEGG C06423
CH$LINK: NIKKAJI J2.013C
CH$LINK: PUBCHEM SID:8658
CH$LINK: INCHIKEY WWZKQHOCKIZLMA-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3021645

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$FOCUSED_ION: PRECURSOR_M/Z 143
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0006-1900000000-bbde8564b4e5543a636a
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  83.000 9901.0 182
  124.900 19802.0 363
  143.300 54455.5 999
//