ACCESSION: MSBNK-RIKEN-PR303976
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$SPLASH: splash10-01ri-0944000000-b18064e1a427d8e51137
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
  85.02667 80.0 80
  98.03455 20.0 20
  109.068 31.0 31
  118.77489 30.0 30
  128.26779 50.0 50
  133.05899 118.0 118
  133.06705 197.0 197
  137.05975 704.0 703
  137.0665 231.0 231
  138.06015 120.0 120
  138.06729 58.0 58
  138.07478 24.0 24
  139.06636 20.0 20
  146.04518 37.0 37
  149.064 29.0 29
  150.06342 20.0 20
  151.06686 31.0 31
  151.07318 126.0 126
  152.07564 24.0 24
  159.9991 17.0 17
  163.05727 45.0 45
  163.07727 990.0 989
  164.07259 23.0 23
  168.39969 31.0 31
  171.08963 26.0 26
  173.6368 78.0 78
  175.07481 43.0 43
  175.11084 42.0 42
  187.07001 23.0 23
  188.08763 50.0 50
  189.0596 30.0 30
  189.09177 204.0 204
  190.08098 33.0 33
  191.07365 40.0 40
  191.09393 20.0 20
  193.08682 42.0 42
  194.08978 27.0 27
  194.1024 20.0 20
  195.09918 26.0 26
  203.0999 37.0 37
  203.12119 17.0 17
  204.10977 31.0 31
  206.08659 37.0 37
  206.09563 108.0 108
  206.10614 24.0 24
  207.10989 19.0 19
  207.12758 46.0 46
  208.09447 17.0 17
  217.07022 55.0 55
  217.08659 26.0 26
  219.09724 43.0 43
  219.1154 33.0 33
  220.10927 44.0 44
  225.09154 75.0 75
  229.3699 17.0 17
  245.08267 26.0 26
  249.11287 34.0 34
  263.02631 18.0 18
  263.10434 85.0 85
  263.1149 72.0 72
  264.10181 17.0 17
  284.9122 22.0 22
  291.09766 25.0 25
  294.77374 17.0 17
  295.12143 183.0 183
  295.13504 393.0 393
  295.15695 38.0 38
  295.5719 17.0 17
  296.12283 29.0 29
  296.13739 43.0 43
  298.11758 27.0 27
  302.45325 18.0 18
  304.08969 24.0 24
  311.10602 29.0 29
  324.1286 20.0 20
  325.10812 42.0 42
  325.15848 52.0 52
  326.14484 20.0 20
  327.15936 1000.0 999
  328.14868 42.0 42
  328.1676 52.0 52
  338.15494 19.0 19
  341.12286 36.0 36
  341.13879 22.0 22
  342.12155 39.0 39
  342.1593 73.0 73
  343.14734 34.0 34
  344.17181 115.0 115
  344.18594 26.0 26
  345.1647 44.0 44
  346.15283 17.0 17
  351.16177 24.0 24
  355.13199 22.0 22
  355.14557 17.0 17
  362.17416 29.0 29
  362.18637 23.0 23
  364.1788 21.0 21
  367.12814 25.0 25
  369.16266 34.0 34
  385.16272 27.0 27
  427.63913 18.0 18
//