MassBank Record: KO001034



 Heptanoic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001034
RECORD_TITLE: Heptanoic 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 H031

CH$NAME: Heptanoate CH$NAME: Heptanoic acid CH$NAME: Heptansaeure CH$NAME: Heptoic acid CH$NAME: Oenanthsaeure CH$NAME: n-Heptanoic acid CH$NAME: Heptylic acid CH$NAME: Enanthic acid CH$COMPOUND_CLASS: N/A CH$FORMULA: C7H14O2 CH$EXACT_MASS: 130.09938 CH$SMILES: CCCCCCC(O)=O CH$IUPAC: InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9) CH$LINK: CAS 111-14-8 CH$LINK: CHEBI 24519 CH$LINK: CHEMPDB SHV CH$LINK: NIKKAJI J1.985B CH$LINK: PUBCHEM SID:8146856
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 129 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-004i-0900000000-114ac7aafecf82ea7ee8 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 44.900 44554.5 1 58.800 94059.5 2 61.400 19802.0 1 72.800 29703.0 1 81.300 34653.5 1 83.200 356436.0 7 85.100 381188.5 8 85.500 84158.5 2 111.000 500000.5 10 126.800 29703.0 1 128.500 1084159.5 22 129.000 49915891.5 999 //