MassBank Record: KO000125

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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)

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$EXACT_MASS: 188.104860000000002173692337237298488616943359375
CH$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$LINK: COMPTOX DTXSID8021640
CH$LINK: INCHIKEY BDJRBEYXGGNYIS-UHFFFAOYSA-N
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
//