ACCESSION: MSBNK-RIKEN-PR304015
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$SPLASH: splash10-001i-0970000000-5f268d2b58eff8a3950c
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
  77.00693 7.0 7
  77.03859 6.0 6
  79.05115 7.0 7
  93.06684 7.0 7
  97.70883 7.0 7
  98.15772 14.0 14
  103.05346 15.0 15
  105.07098 34.0 34
  107.02484 6.0 6
  107.03965 26.0 26
  107.05003 509.0 508
  108.04764 6.0 6
  109.07091 6.0 6
  116.05678 7.0 7
  117.0687 6.0 6
  121.06087 11.0 11
  121.07222 7.0 7
  129.07448 9.0 9
  131.08839 7.0 7
  133.03685 7.0 7
  133.06529 1000.0 999
  134.06624 40.0 40
  134.07176 34.0 34
  135.03767 6.0 6
  135.04546 6.0 6
  141.06494 11.0 11
  141.07558 8.0 8
  145.03732 6.0 6
  145.05209 6.0 6
  145.06749 80.0 80
  146.07175 9.0 9
  147.08066 12.0 12
  149.05959 77.0 77
  151.03502 11.0 11
  151.2438 6.0 6
  159.07365 6.0 6
  170.05844 8.0 8
  178.07889 16.0 16
  181.09552 6.0 6
  185.31963 7.0 7
  190.07852 14.0 14
  196.07088 7.0 7
  205.08583 6.0 6
  207.07922 6.0 6
  207.09747 7.0 7
  215.09755 7.0 7
  217.09171 6.0 6
  217.1042 12.0 12
  218.07788 6.0 6
  219.08865 6.0 6
  220.09302 7.0 7
  226.07881 12.0 12
  227.09769 12.0 12
  232.68097 6.0 6
  233.09129 18.0 18
  235.08121 7.0 7
  235.11127 12.0 12
  244.09888 6.0 6
  245.08662 29.0 29
  245.09761 31.0 31
  245.10748 25.0 25
  248.07394 22.0 22
  248.08879 6.0 6
  249.07782 12.0 12
  253.11984 17.0 17
  255.13286 6.0 6
  263.10873 233.0 233
  263.64957 6.0 6
  264.10345 8.0 8
  281.07166 6.0 6
  281.09824 11.0 11
  281.11871 455.0 455
  281.28525 14.0 14
  281.49161 7.0 7
  282.12158 55.0 55
  283.12442 12.0 12
  290.68417 8.0 8
  299.09546 6.0 6
  299.1282 548.0 547
//