ACCESSION: MSBNK-RIKEN-PR308014
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$SPLASH: splash10-0a4i-0900000000-32c29a2dc762c78ee0fa
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  65.03999 91.0 91
  79.05515 84.0 84
  89.04139 17.0 17
  91.05318 13.0 13
  92.02715 80.0 80
  93.03273 17.0 17
  93.06773 15.0 15
  98.53867 13.0 13
  103.05171 53.0 53
  104.02174 13.0 13
  106.04205 1000.0 999
  106.06979 19.0 19
  106.12144 13.0 13
  107.03922 58.0 58
  107.04929 750.0 749
  108.05297 54.0 54
  108.05864 28.0 28
  119.04898 389.0 389
  119.05907 25.0 25
  120.05611 79.0 79
  120.06491 13.0 13
  121.06791 35.0 35
  121.78127 13.0 13
  129.03308 16.0 16
  130.04128 205.0 205
  130.05263 15.0 15
  131.03705 92.0 92
  131.04689 84.0 84
  131.05307 118.0 118
  132.05576 40.0 40
  133.05989 13.0 13
  133.06671 73.0 73
  137.39252 13.0 13
  143.04402 95.0 95
  143.05054 282.0 282
  144.05013 35.0 35
  145.03067 78.0 78
  145.05858 16.0 16
  145.06987 95.0 95
  147.04095 39.0 39
  147.04657 95.0 95
  151.6788 17.0 17
  158.03923 27.0 27
  159.04483 58.0 58
  159.08008 47.0 47
  159.15263 13.0 13
  171.03944 21.0 21
  182.06375 13.0 13
  183.04636 15.0 15
  189.05298 15.0 15
  206.06471 17.0 17
  209.08748 14.0 14
  231.07585 21.0 21
  236.07457 22.0 22
  250.09261 13.0 13
//