ACCESSION: MSBNK-RIKEN-PR303979
RECORD_TITLE: Seco-isolariciresinol 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$NAME: Seco-isolariciresinol diglucoside
CH$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 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 3.670633
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 687.2858619

PK$SPLASH: splash10-01pa-0009035000-21c4be7159cd292f1f66
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  165.05611 12.0 12
  190.0918 16.0 16
  237.11284 21.0 21
  245.64963 16.0 16
  322.13354 25.0 25
  325.11105 128.0 128
  325.12924 13.0 13
  326.12302 27.0 27
  327.14203 24.0 24
  327.15878 73.0 73
  328.13303 12.0 12
  328.14725 13.0 13
  328.16571 15.0 15
  330.39053 12.0 12
  343.14154 38.0 38
  345.08911 11.0 11
  345.16125 133.0 133
  345.17233 398.0 398
  346.06573 12.0 12
  346.10556 17.0 17
  346.17535 158.0 158
  347.16397 13.0 13
  362.17816 31.0 31
  363.01099 13.0 13
  363.14819 43.0 43
  363.17834 1000.0 999
  364.1817 136.0 136
  365.17532 12.0 12
  374.12189 12.0 12
  378.05704 12.0 12
  382.15421 11.0 11
  406.20682 13.0 13
  425.10602 14.0 14
  488.18173 13.0 13
  491.21753 13.0 13
  503.10895 12.0 12
  506.20917 88.0 88
  507.19543 17.0 17
  507.21964 65.0 65
  508.23404 12.0 12
  515.13019 21.0 21
  523.23328 12.0 12
  524.21252 44.0 44
  524.23425 54.0 54
  525.21661 129.0 129
  525.23346 262.0 262
  526.23486 71.0 71
  527.23151 14.0 14
  574.75452 16.0 16
  645.36566 18.0 18
  651.2533 12.0 12
  669.26172 14.0 14
  669.27759 17.0 17
  670.27423 15.0 15
  670.30975 13.0 13
  685.24683 12.0 12
  686.26367 66.0 66
  686.29102 397.0 397
  687.26837 279.0 279
  687.28894 603.0 602
//