ACCESSION: MSBNK-Keio_Univ-KO000598
RECORD_TITLE: Dodecanedioic 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 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$LINK: PUBCHEM SID:5648
CH$LINK: INCHIKEY TVIDDXQYHWJXFK-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3027297

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$FOCUSED_ION: PRECURSOR_M/Z 229
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-9000000000-47f5de4e079211673925
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  58.800 14851.5 375
  78.600 39604.0 999
  80.800 9901.0 250
//