ACCESSION: MSBNK-EPA-ENTACT_AGILENT001382
RECORD_TITLE: Dodecanedioic acid; ESI-QTOF; MS2; CE: 10; [M-H]-
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: Dodecanedioic acid
CH$NAME: DTXSID3027297
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₂₂O₄
CH$EXACT_MASS: 230.151809191
CH$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$LINK: INCHIKEY TVIDDXQYHWJXFK-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:12736

AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10

MS$FOCUSED_ION: PRECURSOR_M/Z 229.1445327393
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-004i-0090000000-d029da1751d79ad57158
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  167.144139 10.728935 107
  211.133968 40.165952 401
  229.144533 99.999999 999
//