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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)

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$LINK: PUBCHEM SID:10460
CH$LINK: INCHIKEY BDJRBEYXGGNYIS-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8021640

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
//

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