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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)

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$LINK: PUBCHEM SID:10460
CH$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 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
//

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