ACCESSION: MSBNK-RIKEN-PR303981
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$SPLASH: splash10-000i-0900000000-949a0799fe10616af50c
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  71.05105 26.0 26
  85.02499 22.0 22
  85.03086 33.0 33
  103.04955 19.0 19
  107.04118 24.0 24
  122.03325 22.0 22
  124.05288 30.0 30
  129.06418 19.0 19
  131.05049 140.0 140
  133.05896 50.0 50
  133.06773 58.0 58
  134.06924 16.0 16
  134.07541 37.0 37
  135.04359 19.0 19
  135.07646 67.0 67
  137.0598 1000.0 999
  137.50775 32.0 32
  138.05867 45.0 45
  138.06708 86.0 86
  139.067 20.0 20
  139.21449 24.0 24
  143.03793 23.0 23
  143.05336 17.0 17
  143.08627 17.0 17
  145.04698 26.0 26
  145.05713 46.0 46
  145.06911 40.0 40
  146.05174 22.0 22
  146.11519 31.0 31
  147.07658 29.0 29
  151.07594 186.0 186
  151.13132 24.0 24
  160.04924 27.0 27
  161.05327 45.0 45
  163.06833 124.0 124
  163.07784 158.0 158
  164.07941 52.0 52
  171.07536 25.0 25
  171.08557 32.0 32
  174.06401 31.0 31
  175.06749 42.0 42
  175.07469 72.0 72
  175.08643 28.0 28
  176.07414 16.0 16
  179.06029 21.0 21
  183.09615 37.0 37
  187.06943 19.0 19
  188.08321 22.0 22
  189.08472 72.0 72
  189.09775 46.0 46
  190.09477 31.0 31
  203.11505 22.0 22
  204.11467 30.0 30
  213.09731 23.0 23
  219.09254 16.0 16
  219.10349 24.0 24
  225.08481 38.0 38
  233.07631 28.0 28
  275.09381 23.0 23
  312.12332 39.0 39
  362.82468 22.0 22
//