MassBank Record: KO000124



 Azelaic 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: KO000124
RECORD_TITLE: Azelaic 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 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 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 187 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-004i-0900000000-462585874f7661d40d5b PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 57.500 242574.5 2 69.000 143564.5 1 71.400 39604.0 1 78.700 29703.0 1 81.100 29703.0 1 83.100 222772.5 2 85.900 39604.0 1 86.100 69307.0 1 88.800 44554.5 1 95.300 74257.5 1 97.200 8084166.5 56 107.500 19802.0 1 108.900 24752.5 1 111.100 861387.0 6 123.000 3405944.0 24 125.100 143589252.5 999 127.100 64356.5 1 129.000 39604.0 1 140.900 14851.5 1 143.000 2980201.0 21 151.200 34653.5 1 169.100 15534669.0 108 187.300 59227782.0 412 //