ACCESSION: MSBNK-RIKEN-PR303972
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$SPLASH: splash10-01rj-0945000000-a50bac25281b127c4320
PK$NUM_PEAK: 105
PK$PEAK: m/z int. rel.int.
  85.02889 36.0 36
  107.04533 20.0 20
  115.96481 25.0 25
  121.05324 17.0 17
  123.04736 14.0 14
  127.03485 28.0 28
  133.0511 28.0 28
  133.06589 232.0 232
  134.06511 47.0 47
  134.07631 25.0 25
  135.08537 31.0 31
  137.03197 20.0 20
  137.06012 1000.0 999
  138.05994 33.0 33
  138.06599 31.0 31
  139.07712 18.0 18
  143.05008 20.0 20
  145.05046 35.0 35
  145.07025 24.0 24
  147.08539 41.0 41
  149.0575 54.0 54
  149.06464 43.0 43
  150.06232 18.0 18
  151.07549 138.0 138
  151.08284 35.0 35
  163.04312 23.0 23
  163.07443 566.0 565
  163.09319 28.0 28
  164.08287 136.0 136
  175.07951 28.0 28
  176.07854 19.0 19
  179.10052 26.0 26
  180.07654 92.0 92
  187.07599 27.0 27
  188.08322 40.0 40
  189.09593 83.0 83
  189.89539 17.0 17
  190.08623 20.0 20
  194.09047 21.0 21
  195.08636 14.0 14
  202.14015 20.0 20
  203.07896 15.0 15
  203.09993 24.0 24
  203.11063 43.0 43
  204.10286 21.0 21
  204.12048 16.0 16
  205.09459 25.0 25
  206.09143 73.0 73
  213.09015 29.0 29
  219.08914 37.0 37
  219.10422 165.0 165
  219.11836 14.0 14
  220.10298 40.0 40
  221.10913 18.0 18
  230.17159 17.0 17
  241.05745 18.0 18
  245.12209 38.0 38
  263.073 16.0 16
  263.11484 48.0 48
  265.12436 23.0 23
  293.11526 20.0 20
  294.48666 14.0 14
  295.13806 518.0 517
  295.16122 31.0 31
  295.74591 25.0 25
  296.11676 17.0 17
  296.14081 60.0 60
  297.14969 80.0 80
  298.14267 22.0 22
  298.40451 14.0 14
  300.64639 23.0 23
  312.14148 21.0 21
  313.14667 44.0 44
  325.10367 24.0 24
  325.13977 14.0 14
  325.15106 14.0 14
  325.95554 14.0 14
  326.14761 31.0 31
  326.85382 17.0 17
  327.13849 54.0 54
  327.16119 717.0 716
  328.15778 94.0 94
  328.17245 17.0 17
  329.16348 68.0 68
  329.17776 15.0 15
  330.16714 18.0 18
  330.65067 15.0 15
  335.11545 25.0 25
  337.14227 57.0 57
  337.26184 26.0 26
  344.16833 221.0 221
  345.15454 55.0 55
  345.17639 14.0 14
  348.12112 23.0 23
  352.1561 28.0 28
  352.64603 15.0 15
  354.12512 43.0 43
  355.16269 17.0 17
  359.13797 14.0 14
  362.173 14.0 14
  395.15366 29.0 29
  435.16302 26.0 26
  453.17291 17.0 17
  471.18588 23.0 23
  678.56512 20.0 20
//