ACCESSION: MSBNK-RIKEN-PR308032
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$SMILES: OC1=CC=CC(CC2COC(=O)C2CC2=CC(O)=CC=C2)=C1
CH$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
CH$LINK: INCHIKEY HVDGDHBAMCBBLR-UHFFFAOYSA-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 NEGATIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 6.182066
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 297.11323264783

PK$SPLASH: splash10-0a4i-0900000000-cdfd82ba6f67e064504a
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  65.03765 50.0 50
  67.01945 57.0 57
  77.03612 14.0 14
  77.04137 18.0 18
  79.05521 77.0 77
  79.06091 14.0 14
  91.05338 12.0 12
  92.02595 93.0 93
  103.05536 103.0 103
  106.04055 1000.0 999
  106.054 12.0 12
  107.04861 822.0 821
  107.06467 12.0 12
  108.04483 12.0 12
  108.05022 29.0 29
  108.05408 47.0 47
  108.17713 14.0 14
  109.30338 13.0 13
  114.54142 12.0 12
  117.03428 14.0 14
  119.05006 494.0 494
  119.06389 25.0 25
  120.0518 27.0 27
  121.06326 59.0 59
  122.06664 12.0 12
  130.04164 78.0 78
  130.0529 14.0 14
  131.05034 230.0 230
  132.02484 12.0 12
  132.04944 55.0 55
  133.05667 23.0 23
  133.06508 54.0 54
  133.06993 30.0 30
  133.08833 14.0 14
  134.07349 18.0 18
  143.04993 382.0 382
  144.05481 44.0 44
  144.06351 13.0 13
  145.02573 80.0 80
  145.06735 68.0 68
  146.06836 19.0 19
  147.04054 12.0 12
  147.04797 17.0 17
  156.05962 16.0 16
  159.04301 43.0 43
  159.05402 18.0 18
  171.04771 15.0 15
  189.04921 43.0 43
  208.3089 20.0 20
  232.08803 19.0 19
  235.06841 12.0 12
  235.95888 15.0 15
  236.07423 12.0 12
  258.0596 12.0 12
//