ACCESSION: MSBNK-RIKEN-PR304008
RECORD_TITLE: Secoisolariciresinol; 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$NAME: Secoisolariciresinol
CH$COMPOUND_CLASS: Dibenzylbutanediol lignans
CH$FORMULA: C₂₀H₂₆O₆
CH$EXACT_MASS: 362.422
CH$SMILES: COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1
CH$IUPAC: InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1
CH$LINK: INCHIKEY PUETUDUXMCLALY-HOTGVXAUSA-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 4.76425
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 363.180215

PK$SPLASH: splash10-000i-0923000000-e5f2aa5c911f138f2ace
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  79.05088 57.0 57
  80.06218 38.0 38
  91.05339 35.0 35
  103.05364 49.0 49
  108.05751 35.0 35
  118.07014 37.0 37
  132.05353 40.0 40
  133.05534 35.0 35
  133.06508 244.0 244
  137.01506 37.0 37
  137.06033 1000.0 999
  138.06779 123.0 123
  151.07509 40.0 40
  152.07738 33.0 33
  153.05794 49.0 49
  154.05957 48.0 48
  163.07494 504.0 503
  164.09021 37.0 37
  165.07588 55.0 55
  175.08104 35.0 35
  188.07637 33.0 33
  189.09145 71.0 71
  203.09953 33.0 33
  204.11765 31.0 31
  206.10342 51.0 51
  237.9682 33.0 33
  247.0771 33.0 33
  264.10675 44.0 44
  265.07852 59.0 59
  295.1077 44.0 44
  295.12891 306.0 306
  295.14536 42.0 42
  296.13419 35.0 35
  315.86978 42.0 42
  327.10757 40.0 40
  327.15994 531.0 530
  328.16763 75.0 75
  344.16486 92.0 92
  345.17273 130.0 130
  362.16809 82.0 82
  362.18533 40.0 40
  363.13748 48.0 48
//