ACCESSION: MSBNK-RIKEN-PR304010
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$SPLASH: splash10-000i-0900000000-738d208a99bc6fbb398f
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  91.0526 12.0 12
  103.05024 36.0 36
  103.05741 40.0 40
  105.07289 42.0 42
  107.05102 28.0 28
  109.05286 14.0 14
  116.5526 19.0 19
  119.04322 19.0 19
  120.06075 19.0 19
  122.03294 24.0 24
  122.03983 16.0 16
  123.04333 16.0 16
  127.0534 23.0 23
  130.30411 16.0 16
  131.03574 21.0 21
  131.04706 46.0 46
  131.05406 61.0 61
  133.06302 97.0 97
  135.0679 21.0 21
  135.07881 71.0 71
  136.08247 14.0 14
  137.05827 1000.0 999
  137.10387 14.0 14
  138.05415 15.0 15
  138.06422 66.0 66
  138.09743 16.0 16
  143.08655 110.0 110
  145.06517 64.0 64
  150.06029 17.0 17
  151.07324 12.0 12
  153.02789 18.0 18
  153.05229 15.0 15
  157.06747 19.0 19
  162.02469 12.0 12
  162.06622 24.0 24
  163.07448 158.0 158
  171.03867 18.0 18
  171.08134 16.0 16
  174.06596 22.0 22
  175.07486 30.0 30
  189.0778 19.0 19
  189.08687 14.0 14
  193.09914 18.0 18
  203.10368 13.0 13
  212.07898 19.0 19
  235.10637 21.0 21
  236.10654 26.0 26
  244.07179 13.0 13
  281.11478 15.0 15
//