ACCESSION: MSBNK-EPA-ENTACT_AGILENT001914
RECORD_TITLE: Enterolactone; ESI-QTOF; MS2; CE: 40; [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 40

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$SPLASH: splash10-0a4i-0900000000-7ee05ef554f13bb75ad9
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  41.003288 3.133598 31
  65.039674 12.059433 120
  79.055324 5.824624 58
  92.026763 3.854354 38
  93.034588 2.656826 26
  106.042413 69.314862 692
  106.078799 1.423746 14
  107.050238 100.000002 999
  107.086624 2.07047 20
  119.050238 23.945331 239
  120.058063 1.513692 15
  121.065888 22.225258 222
  129.034588 1.130591 11
  130.042413 7.901608 78
  131.050238 14.936109 149
  132.058063 1.098521 10
  133.065888 14.693223 146
  143.050238 8.489601 84
  144.058063 2.439214 24
  145.029503 1.583752 15
  145.065888 16.863323 168
  146.073714 1.475907 14
  147.045153 3.864124 38
  159.045153 1.702849 17
  189.055718 5.575664 55
  251.107753 2.168335 21
  253.123403 2.976816 29
//