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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)

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$LINK: PUBCHEM SID:10460
CH$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 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
//

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