ACCESSION: MSBNK-EPA-ENTACT_AGILENT000781
RECORD_TITLE: Diphenolic acid; ESI-QTOF; MS2; CE: 10; [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 10

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$SPLASH: splash10-000j-1890000000-c2b46e04907e295abfec
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  93.034588 14.045479 140
  147.081539 94.709676 946
  191.071368 5.91346 59
  213.092103 9.698758 96
  285.113233 100.000002 999
//