MassBank Record: KO000127



 Azelaic acid; LC-ESI-QQ; MS2; CE:50 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000127
RECORD_TITLE: Azelaic acid; LC-ESI-QQ; MS2; CE:50 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 A063

CH$NAME: Azelaate CH$NAME: Azelaic acid CH$NAME: 1,7-Heptanedicarboxylic acid CH$NAME: Nonanedioic acid CH$COMPOUND_CLASS: N/A CH$FORMULA: C9H16O4 CH$EXACT_MASS: 188.10486 CH$SMILES: OC(=O)CCCCCCCC(O)=O CH$IUPAC: InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) CH$LINK: CAS 123-99-9 CH$LINK: KEGG C08261 CH$LINK: NIKKAJI J10.058G CH$LINK: PUBCHEM SID:10460
AC$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 50 V
MS$FOCUSED_ION: PRECURSOR_M/Z 187 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0002-9000000000-60a08bb384f2b4cbfca8 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 40.800 39604.0 86 54.000 29703.0 64 56.900 133663.5 290 58.900 14851.5 32 67.400 14851.5 32 69.400 54455.5 118 71.200 19802.0 43 80.300 99010.0 215 95.300 460396.5 999 97.300 118812.0 258 122.800 44554.5 97 //