ACCESSION: MSBNK-RIKEN-PR307924
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: registered in RIKEN PlaSMA

CH$NAME: Secoisolariciresinol diglucoside
CH$COMPOUND_CLASS: Lignan glycosides
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 3.664383
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 685.27130894783

PK$SPLASH: splash10-03di-1319000000-62b1725ae3f8e57aab9e
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  55.02188 45.0 45
  59.01156 79.0 79
  71.01346 51.0 51
  89.0244 104.0 104
  99.00303 39.0 39
  101.01872 44.0 44
  101.02472 77.0 77
  113.02406 109.0 109
  122.0353 113.0 113
  149.06006 128.0 128
  165.04515 40.0 40
  165.06091 49.0 49
  172.04662 42.0 42
  179.06567 30.0 30
  223.08604 30.0 30
  270.09058 72.0 72
  284.10196 56.0 56
  295.08893 86.0 86
  299.12637 86.0 86
  310.1156 81.0 81
  313.14697 51.0 51
  315.12436 165.0 165
  316.12387 64.0 64
  330.14929 34.0 34
  345.12662 42.0 42
  346.12659 34.0 34
  347.13333 32.0 32
  347.14893 66.0 66
  348.14529 61.0 61
  361.13165 30.0 30
  361.16501 1000.0 999
  362.16568 74.0 74
  523.224 37.0 37
//