MassBank Record: KO000632



 Decanoic acid; LC-ESI-QQ; MS2; CE:40 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000632
RECORD_TITLE: Decanoic acid; LC-ESI-QQ; MS2; CE:40 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 D059

CH$NAME: Decanoate CH$NAME: Decylic acid CH$NAME: Decanoic acid CH$NAME: n-Capric acid CH$COMPOUND_CLASS: N/A CH$FORMULA: C10H20O2 CH$EXACT_MASS: 172.14633 CH$SMILES: CCCCCCCCCC(O)=O CH$IUPAC: InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12) CH$LINK: CAS 334-48-5 CH$LINK: CHEBI 30813 CH$LINK: CHEMPDB DKA CH$LINK: KEGG C01571 CH$LINK: NIKKAJI J2.575E CH$LINK: PUBCHEM SID:4728
AC$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 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 171 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-004i-9000000000-83e77de04461ded1c4bc PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 45.100 94059.5 339 54.300 44554.5 161 57.400 34653.5 125 67.400 29703.0 107 68.900 9901.0 36 70.800 34653.5 125 78.900 277228.0 999 81.300 19802.0 71 84.700 9901.0 36 152.900 24752.5 89 171.400 29703.0 107 //