ACCESSION: MSBNK-EPA-ENTACT_AGILENT000782
RECORD_TITLE: Diphenolic acid; ESI-QTOF; MS2; CE: 20; [M-H]-
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: Diphenolic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₇H₁₈O₄
CH$EXACT_MASS: 286.1205090634
CH$SMILES: CC(CCC(O)=O)(C1C=CC(O)=CC=1)C1C=CC(O)=CC=1
CH$IUPAC: InChI=1S/C17H18O4/c1-17(11-10-16(20)21,12-2-6-14(18)7-3-12)13-4-8-15(19)9-5-13/h2-9,18-19H,10-11H2,1H3,(H,20,21)
CH$LINK: CAS 126-00-1
CH$LINK: INCHIKEY VKOUCJUTMGHNOR-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:67174

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 20

MS$FOCUSED_ION: PRECURSOR_M/Z 285.1132326117
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0005-4910000000-df1e87287117cfecc0cf
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  71.013853 1.210194 12
  93.034588 57.037637 569
  93.070974 1.015078 10
  132.058063 6.714854 67
  145.065888 2.822761 28
  147.081539 99.999999 999
  191.071368 1.321315 13
  211.076453 2.667153 26
  213.092103 11.152045 111
  239.107753 1.568454 15
  285.113233 6.713471 67
//