MassBank Record: KO000596



 Dodecanedioic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000596
RECORD_TITLE: Dodecanedioic 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 D049

CH$NAME: Dodecanedioate CH$NAME: Dodecanedioic acid CH$COMPOUND_CLASS: N/A CH$FORMULA: C12H22O4 CH$EXACT_MASS: 230.15181 CH$SMILES: OC(=O)CCCCCCCCCCC(O)=O CH$IUPAC: InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) CH$LINK: CAS 693-23-2 CH$LINK: KEGG C02678 CH$LINK: NIKKAJI J43.533C CH$LINK: PUBCHEM SID:5648
AC$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$FOCUSED_ION: PRECURSOR_M/Z 229 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-03xr-0690000000-56354fe558248a04d44a PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 58.900 39604.0 6 71.000 34653.5 6 82.800 39604.0 6 92.700 24752.5 4 139.300 74257.5 12 165.000 212871.5 34 167.400 4747529.5 758 169.400 19802.0 3 185.300 103960.5 17 196.400 44554.5 7 211.300 6257432.0 999 229.300 485149.0 77 //