MassBank Record: MSBNK-Keio_Univ-KO000127
ACCESSION: MSBNK-Keio_Univ-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
//
system version 2.2.6-SNAPSHOT