ACCESSION: MSBNK-RIKEN-PR304022
RECORD_TITLE: Enterolactone; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-NC-SA
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: registered in RIKEN PlaSMA

CH$NAME: Enterolactone
CH$COMPOUND_CLASS: Dibenzylbutyrolactone lignans
CH$FORMULA: C₁₈H₁₈O₄
CH$EXACT_MASS: 298.338
CH$SMILES: OC1=CC=CC(C[C@@H]2COC(=O)[C@H]2CC2=CC(O)=CC=C2)=C1
CH$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/t14-,17+/m1/s1
CH$LINK: INCHIKEY HVDGDHBAMCBBLR-PBHICJAKSA-N

AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.179266
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 299.1277855

PK$SPLASH: splash10-0a4i-2920000000-fdcf53dfda63ed7915ec
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  77.02689 46.0 46
  77.03874 350.0 350
  77.04485 105.0 105
  78.56942 41.0 41
  79.0561 144.0 144
  80.062 57.0 57
  89.5077 41.0 41
  91.05632 95.0 95
  103.05188 131.0 131
  105.05737 51.0 51
  105.06482 180.0 180
  105.07023 247.0 247
  107.03707 118.0 118
  107.04371 247.0 247
  107.05174 1000.0 999
  107.07758 77.0 77
  108.04865 141.0 141
  115.05666 290.0 290
  116.06074 41.0 41
  117.06205 46.0 46
  127.04651 46.0 46
  127.05965 175.0 175
  131.04555 44.0 44
  131.05554 46.0 46
  133.05112 44.0 44
  133.06284 144.0 144
  135.04922 46.0 46
  144.05191 41.0 41
  145.06641 95.0 95
  145.073 54.0 54
  165.07439 57.0 57
  179.07776 46.0 46
  183.08145 44.0 44
  189.06813 46.0 46
  190.07669 46.0 46
  191.08598 41.0 41
  197.53807 41.0 41
  201.0742 44.0 44
  202.06944 90.0 90
  203.0696 44.0 44
  205.10052 46.0 46
  206.08002 57.0 57
  215.07382 98.0 98
  215.0843 49.0 49
  215.09921 67.0 67
  218.0295 44.0 44
  226.06686 62.0 62
  227.09045 46.0 46
  231.09346 177.0 177
  281.11884 41.0 41
  299.13712 44.0 44
//