ACCESSION: MSBNK-EPA-ENTACT_AGILENT000783
RECORD_TITLE: Diphenolic acid; ESI-QTOF; MS2; CE: 40; [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 40

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$SPLASH: splash10-0006-9510000000-4117d8af167c3acd7907
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  41.003288 6.5126 65
  58.006028 1.28229 12
  73.029503 1.007609 10
  93.034588 99.999999 999
  93.070974 1.511921 15
  94.042413 1.075019 10
  105.070974 1.285766 12
  117.034588 2.577599 25
  130.027157 1.024705 10
  130.042413 4.317264 43
  131.050238 6.889869 68
  132.058063 29.697461 296
  133.065888 1.266193 12
  145.065888 5.431636 54
  147.081539 14.959018 149
  196.052978 1.241151 12
  209.060803 1.230755 12
  210.068628 1.757318 17
  211.076453 17.666716 176
//