ACCESSION: MSBNK-RIKEN-PR308738
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: Annotation level-1

CH$NAME: Secoisolariciresinol
CH$COMPOUND_CLASS: Lignols
CH$FORMULA: C₂₀H₂₆O₆
CH$EXACT_MASS: 362.422
CH$SMILES: COC1=CC(CC(CO)C(CO)CC2=CC=C(O)C(OC)=C2)=CC=C1O
CH$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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 4.77
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 361.16566

PK$SPLASH: splash10-03di-0409000000-7245771e3a00905e22b1
PK$NUM_PEAK: 104
PK$PEAK: m/z int. rel.int.
  71.34641 20.0 2
  75.86176 18.0 2
  85.0248 20.0 2
  93.03036 28.0 2
  93.04096 32.0 3
  96.83069 20.0 2
  101.03317 18.0 2
  108.01874 20.0 2
  109.02757 319.0 28
  110.02758 18.0 2
  111.04526 48.0 4
  121.02011 82.0 7
  121.02949 478.0 42
  122.0353 984.0 87
  123.03348 23.0 2
  123.04341 123.0 11
  124.03969 22.0 2
  129.0311 90.0 8
  135.0365 20.0 2
  136.05165 227.0 20
  137.04962 28.0 2
  137.0645 44.0 4
  138.06232 18.0 2
  147.0423 381.0 34
  147.07913 29.0 3
  148.04808 70.0 6
  149.05286 64.0 6
  149.06474 47.0 4
  150.06267 26.0 2
  152.4781 22.0 2
  159.03961 34.0 3
  159.04913 18.0 2
  159.08093 20.0 2
  160.04831 20.0 2
  161.05695 142.0 13
  162.04723 26.0 2
  162.0676 147.0 13
  163.01881 29.0 3
  163.065 35.0 3
  163.16196 18.0 2
  164.0428 68.0 6
  165.02966 20.0 2
  165.05438 2247.0 199
  165.22557 22.0 2
  165.33084 20.0 2
  166.05251 97.0 9
  166.06012 74.0 7
  167.05865 59.0 5
  175.07025 24.0 2
  178.06766 74.0 7
  179.07034 741.0 66
  180.06505 25.0 2
  180.07251 41.0 4
  186.81729 26.0 2
  191.07584 24.0 2
  191.66261 20.0 2
  192.06975 21.0 2
  192.08745 18.0 2
  199.81921 27.0 2
  205.08611 53.0 5
  207.05606 20.0 2
  208.06909 44.0 4
  209.07622 74.0 7
  209.08612 106.0 9
  223.08467 79.0 7
  224.09854 22.0 2
  225.11157 19.0 2
  228.5726 23.0 2
  230.82356 30.0 3
  259.13672 19.0 2
  267.10901 20.0 2
  269.07578 21.0 2
  283.1026 25.0 2
  284.10837 22.0 2
  285.10843 84.0 7
  285.12717 22.0 2
  286.11517 46.0 4
  287.1011 18.0 2
  297.10687 24.0 2
  297.11734 24.0 2
  298.12686 61.0 5
  298.13885 20.0 2
  300.12512 23.0 2
  301.10355 63.0 6
  301.11679 18.0 2
  313.14261 65.0 6
  315.11813 283.0 25
  316.12292 56.0 5
  328.11639 48.0 4
  331.12088 67.0 6
  331.1459 18.0 2
  332.15488 18.0 2
  343.14499 36.0 3
  343.16037 25.0 2
  346.14069 989.0 87
  347.13693 58.0 5
  347.14856 152.0 13
  348.15512 28.0 2
  355.51648 22.0 2
  360.15323 26.0 2
  360.16531 18.0 2
  361.16275 11296.0 999
  361.19861 64.0 6
  361.21677 20.0 2
//