ACCESSION: MSBNK-RIKEN-PR304006
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$SPLASH: splash10-000i-0900000000-cef028ee03c8822b32fb
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  92.04723 24.0 24
  93.06937 34.0 34
  94.04074 20.0 20
  103.05549 17.0 17
  107.05499 16.0 16
  108.05235 16.0 16
  109.06237 23.0 23
  121.06068 19.0 19
  121.06526 20.0 20
  122.03461 111.0 111
  122.06716 22.0 22
  123.03568 24.0 24
  128.06697 33.0 33
  131.04556 57.0 57
  131.05063 162.0 162
  131.07622 22.0 22
  133.06491 170.0 170
  135.07213 23.0 23
  135.08429 35.0 35
  136.05101 17.0 17
  137.03679 16.0 16
  137.05914 1000.0 999
  138.05923 43.0 43
  138.0648 108.0 108
  139.06296 26.0 26
  140.06259 17.0 17
  143.08701 19.0 19
  144.05185 18.0 18
  144.05743 17.0 17
  145.05301 24.0 24
  145.06442 66.0 66
  151.07402 46.0 46
  153.06183 20.0 20
  157.0526 43.0 43
  161.0652 19.0 19
  163.07651 200.0 200
  164.08412 22.0 22
  170.07448 16.0 16
  171.08182 16.0 16
  174.0659 40.0 40
  176.08556 25.0 25
  177.0898 24.0 24
  188.0806 17.0 17
  189.07893 16.0 16
  190.09045 32.0 32
  203.10811 37.0 37
  243.10207 20.0 20
  245.09529 19.0 19
//