ACCESSION: MSBNK-RIKEN-PR307990
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$SMILES: COC1=C(O)C=CC(CC(CO)C(CO)CC2=CC(OC)=C(O)C=C2)=C1
CH$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
CH$LINK: INCHIKEY PUETUDUXMCLALY-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 4.77005
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 361.16566214783

PK$SPLASH: splash10-00xr-0900000000-00e9296e92710e022b36
PK$NUM_PEAK: 115
PK$PEAK: m/z int. rel.int.
  87.04266 6.0 6
  93.0295 10.0 10
  93.03589 15.0 15
  94.03576 10.0 10
  107.04757 9.0 9
  109.02746 137.0 137
  120.02412 6.0 6
  121.02773 426.0 426
  122.03606 713.0 712
  123.04081 103.0 103
  123.17641 8.0 8
  124.05199 7.0 7
  125.02912 5.0 5
  129.03166 55.0 55
  129.03903 27.0 27
  134.03642 5.0 5
  135.04379 86.0 86
  136.05139 129.0 129
  136.1487 6.0 6
  137.01756 5.0 5
  137.02806 6.0 6
  137.05582 6.0 6
  139.5733 13.0 13
  139.66447 21.0 21
  139.73143 10.0 10
  139.82285 5.0 5
  139.9082 16.0 16
  139.95111 6.0 6
  140.0658 22.0 22
  140.12442 5.0 5
  140.20148 10.0 10
  140.28799 5.0 5
  140.32846 7.0 7
  140.36093 7.0 7
  140.41693 8.0 8
  140.45073 7.0 7
  140.49446 17.0 17
  140.56009 12.0 12
  140.6032 12.0 12
  140.64511 6.0 6
  140.6736 6.0 6
  141.0878 6.0 6
  141.15111 8.0 8
  141.21596 5.0 5
  143.05321 5.0 5
  144.0491 5.0 5
  145.06445 8.0 8
  146.0323 13.0 13
  147.04373 295.0 295
  148.04379 13.0 13
  148.04973 45.0 45
  149.05904 74.0 74
  150.06741 5.0 5
  159.04514 7.0 7
  160.04713 9.0 9
  160.05728 6.0 6
  161.04845 5.0 5
  161.06105 44.0 44
  162.06525 34.0 34
  164.04929 16.0 16
  165.05434 1000.0 999
  166.0584 83.0 83
  167.05891 11.0 11
  173.05818 12.0 12
  175.07281 38.0 38
  176.05167 5.0 5
  176.0784 17.0 17
  177.05354 12.0 12
  178.04672 6.0 6
  178.05278 9.0 9
  178.06686 45.0 45
  179.07008 365.0 365
  179.08482 8.0 8
  179.5966 6.0 6
  180.07092 44.0 44
  189.08455 5.0 5
  190.05002 7.0 7
  191.06863 47.0 47
  191.07744 28.0 28
  192.08098 5.0 5
  193.08537 16.0 16
  203.06981 6.0 6
  205.08333 5.0 5
  208.07462 19.0 19
  209.078 10.0 10
  209.08611 36.0 36
  217.07855 6.0 6
  223.09384 28.0 28
  224.1019 8.0 8
  225.05135 6.0 6
  242.23122 5.0 5
  245.13042 7.0 7
  257.07614 5.0 5
  268.08362 5.0 5
  270.08997 5.0 5
  273.11133 5.0 5
  283.10626 5.0 5
  284.11038 6.0 6
  285.10794 5.0 5
  290.91306 10.0 10
  298.1123 13.0 13
  298.12866 9.0 9
  299.12439 6.0 6
  301.10703 9.0 9
  302.10406 8.0 8
  315.12292 75.0 75
  315.14154 13.0 13
  316.11807 22.0 22
  316.13055 37.0 37
  316.1481 5.0 5
  345.12683 10.0 10
  345.13712 10.0 10
  346.14072 20.0 20
  361.15204 9.0 9
  361.17502 14.0 14
//