ACCESSION: MSBNK-EPA-ENTACT_AGILENT001915
RECORD_TITLE: Enterolactone; ESI-QTOF; MS2; CE: 20; [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 20

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$SPLASH: splash10-0zfs-0970000000-81be01847058593c9375
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  106.042413 5.930702 59
  107.050238 68.600767 685
  107.086624 1.633093 16
  109.065888 1.109503 11
  119.050238 9.938687 99
  120.058063 2.659872 26
  121.065888 42.556225 425
  131.050238 6.124039 61
  132.058063 2.584527 25
  133.065888 10.446783 104
  143.050238 1.652448 16
  145.065888 10.692494 106
  146.073714 3.830812 38
  147.045153 3.316447 33
  165.055718 24.473046 244
  189.055718 38.230457 381
  251.107753 5.273074 52
  253.123403 100.000001 999
  297.113233 87.008362 869
//