ACCESSION: MSBNK-RIKEN-PR308749
RECORD_TITLE: Secoisolariciresinol diglucoside; 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$NAME: Secoisolariciresinol diglucoside
CH$COMPOUND_CLASS: Lignols
CH$FORMULA: C₃₂H₄₆O₁₆
CH$EXACT_MASS: 686.704
CH$SMILES: COC1=C(O)C=CC(CC(COC2OC(CO)C(O)C(O)C2O)C(COC2OC(CO)C(O)C(O)C2O)CC2=CC(OC)=C(O)C=C2)=C1
CH$IUPAC: InChI=1S/C32H46O16/c1-43-21-9-15(3-5-19(21)35)7-17(13-45-31-29(41)27(39)25(37)23(11-33)47-31)18(8-16-4-6-20(36)22(10-16)44-2)14-46-32-30(42)28(40)26(38)24(12-34)48-32/h3-6,9-10,17-18,23-42H,7-8,11-14H2,1-2H3
CH$LINK: INCHIKEY SBVBJPHMDABKJV-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 3.66
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-
MS$FOCUSED_ION: PRECURSOR_M/Z 731.27679

PK$SPLASH: splash10-000i-0001019100-ef24c71a8b932fa2ba3e
PK$NUM_PEAK: 126
PK$PEAK: m/z int. rel.int.
  59.01408 43.0 3
  71.01383 21.0 2
  89.01534 23.0 2
  89.02207 169.0 12
  89.02633 45.0 3
  90.03133 23.0 2
  98.0377 20.0 1
  101.01834 48.0 3
  101.02682 80.0 6
  113.0239 84.0 6
  114.03222 27.0 2
  115.03203 23.0 2
  119.02291 50.0 4
  119.0341 356.0 26
  120.03592 51.0 4
  120.0412 27.0 2
  123.86676 18.0 1
  131.03323 29.0 2
  141.01524 21.0 2
  143.03171 19.0 1
  143.0378 41.0 3
  149.04576 44.0 3
  150.04869 19.0 1
  156.14656 24.0 2
  159.02434 22.0 2
  161.03983 26.0 2
  174.0695 20.0 1
  179.0558 83.0 6
  180.05965 47.0 3
  208.63219 20.0 1
  261.5986 24.0 2
  262.61752 21.0 2
  298.73257 37.0 3
  308.0845 20.0 1
  311.11792 18.0 1
  311.74759 31.0 2
  313.24289 33.0 2
  314.12839 30.0 2
  315.14951 26.0 2
  325.12717 24.0 2
  325.14243 73.0 5
  326.14291 32.0 2
  326.15591 38.0 3
  327.23596 24.0 2
  328.1387 19.0 1
  329.13864 43.0 3
  330.13821 20.0 1
  331.12003 42.0 3
  343.14603 22.0 2
  343.48596 29.0 2
  344.12729 28.0 2
  344.16559 27.0 2
  346.14099 45.0 3
  346.16125 20.0 1
  347.51224 18.0 1
  351.80789 18.0 1
  361.16223 1313.0 95
  362.16678 258.0 19
  362.19162 47.0 3
  362.29785 19.0 1
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  458.34164 19.0 1
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  487.18497 22.0 2
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  505.18173 27.0 2
  505.20767 177.0 13
  506.2084 82.0 6
  508.20602 18.0 1
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  520.09491 20.0 1
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  523.16516 21.0 2
  523.21692 2466.0 179
  524.22064 857.0 62
  525.19006 20.0 1
  525.21796 150.0 11
  526.07153 18.0 1
  526.24207 60.0 4
  535.19055 18.0 1
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  673.49261 18.0 1
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  685.07758 18.0 1
  685.13116 18.0 1
  685.20129 43.0 3
  685.26874 13746.0 999
  685.33075 115.0 8
  685.55859 19.0 1
  686.27203 4830.0 351
  687.21643 25.0 2
  687.27539 1242.0 90
  687.33142 18.0 1
  687.58868 18.0 1
  688.27356 268.0 19
  688.30566 74.0 5
  688.56207 30.0 2
  689.28638 47.0 3
  689.30731 20.0 1
  699.53357 20.0 1
  720.26416 27.0 2
  730.2749 18.0 1
  731.27649 4053.0 295
  731.40778 18.0 1
//