ACCESSION: MSBNK-Keio_Univ-KO000123
RECORD_TITLE: Azelaic acid; LC-ESI-QQ; MS2; CE:10 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 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 187
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000i-0900000000-7980b5eadcca6ee1eadd
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  73.600 14851.5 1
  86.100 79208.0 1
  89.000 49505.0 1
  97.400 148515.0 1
  104.400 24752.5 1
  111.200 287129.0 1
  118.100 44554.5 1
  124.900 4638618.5 15
  127.300 123762.5 1
  141.300 44554.5 1
  143.100 69307.0 1
  152.500 29703.0 1
  155.200 49505.0 1
  169.200 2430695.5 8
  187.300 301039905.0 999
//