ACCESSION: MSBNK-Keio_Univ-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
CH$LINK: INCHIKEY MNWFXJYAOYHMED-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2021600

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
//