ACCESSION: MSBNK-EPA-ENTACT_AGILENT001916
RECORD_TITLE: Enterolactone; ESI-QTOF; MS2; CE: 10; [M-H]-
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: Enterolactone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₈H₁₈O₄
CH$EXACT_MASS: 298.1205090634
CH$SMILES: OC1C=C(CC2C(CC3C=CC=C(O)C=3)COC2=O)C=CC=1
CH$IUPAC: InChI=1S/C18H18O4/c19-15-5-1-3-12(8-15)7-14-11-22-18(21)17(14)10-13-4-2-6-16(20)9-13/h1-6,8-9,14,17,19-20H,7,10-11H2
CH$LINK: CAS 78473-71-9
CH$LINK: INCHIKEY HVDGDHBAMCBBLR-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:10685477

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$FOCUSED_ION: PRECURSOR_M/Z 297.1132326117
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0002-0090000000-8b802d8b935644f88bfc
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  107.050238 1.597695 15
  165.055718 1.532326 15
  189.055718 1.446988 14
  253.123403 4.327079 43
  297.113233 99.999998 999
//