MassBank Record: KO000125



 Azelaic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000125
RECORD_TITLE: Azelaic acid; LC-ESI-QQ; MS2; CE:30 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 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 187 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-004j-4900000000-0f65eeeed8c8a6ff3cc9 PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 44.700 14851.5 1 55.100 24752.5 1 57.100 1193070.5 46 58.700 69307.0 3 66.900 14851.5 1 68.900 356436.0 14 71.000 188119.0 7 78.900 64356.5 2 80.000 465347.0 18 81.000 118812.0 5 82.600 24752.5 1 83.100 673268.0 26 85.900 24752.5 1 89.200 24752.5 1 95.300 1400991.5 54 97.100 14747539.5 568 105.400 24752.5 1 106.700 34653.5 1 109.000 54455.5 2 111.000 94059.5 4 116.200 44554.5 2 117.100 34653.5 1 120.800 54455.5 2 123.100 11202981.5 431 125.100 25940620.0 999 126.800 74257.5 3 140.700 44554.5 2 143.300 702971.0 27 169.400 915842.5 35 187.000 504951.0 19 //