MassBank Record: KO000126



 Azelaic 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: KO000126
RECORD_TITLE: Azelaic 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 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 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 187 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0002-9300000000-fcefbd80852c2625bc0e PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 40.800 29703.0 14 43.400 19802.0 10 44.900 24752.5 12 54.200 84158.5 41 57.300 544555.0 265 67.400 44554.5 22 69.000 148515.0 72 71.200 99010.0 48 71.400 14851.5 7 79.000 44554.5 22 80.100 470297.5 229 80.900 59406.0 29 83.500 89109.0 43 95.400 1386140.0 676 97.000 2049507.0 999 104.700 29703.0 14 115.800 14851.5 7 120.800 29703.0 14 123.300 1356437.0 661 125.000 509901.5 249 128.800 14851.5 7 //