ACCESSION: MSBNK-RIKEN-PR303980
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$SPLASH: splash10-01tj-0945000000-559b7c5c8e92fd92edd2
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
  85.02707 29.0 29
  97.0209 44.0 44
  107.04911 43.0 43
  123.04683 26.0 26
  127.03955 40.0 40
  129.04462 26.0 26
  133.0636 189.0 189
  137.03104 35.0 35
  137.05698 413.0 413
  137.06453 426.0 426
  138.06058 106.0 106
  138.06984 145.0 145
  139.07692 29.0 29
  142.2982 37.0 37
  143.0457 38.0 38
  145.04227 29.0 29
  145.0508 193.0 193
  145.06079 31.0 31
  147.08043 26.0 26
  149.06082 38.0 38
  150.16875 39.0 39
  151.07811 104.0 104
  152.37347 31.0 31
  157.06169 31.0 31
  163.05447 70.0 70
  163.07503 1000.0 999
  164.07782 25.0 25
  165.08612 29.0 29
  171.07626 25.0 25
  173.05103 23.0 23
  173.0872 29.0 29
  175.07433 68.0 68
  177.09409 26.0 26
  189.09415 171.0 171
  190.09779 95.0 95
  201.09207 33.0 33
  203.06502 64.0 64
  203.08409 43.0 43
  203.10133 125.0 125
  205.09593 38.0 38
  206.09221 119.0 119
  219.08778 101.0 101
  219.10666 151.0 151
  219.21407 25.0 25
  219.34827 23.0 23
  220.10165 56.0 56
  221.11781 22.0 22
  223.38441 22.0 22
  236.10323 40.0 40
  261.10806 40.0 40
  263.11145 26.0 26
  265.12308 42.0 42
  267.13937 27.0 27
  295.13306 663.0 662
  296.13818 63.0 63
  296.14795 57.0 57
  305.12863 33.0 33
  305.20566 29.0 29
  325.14062 178.0 178
  327.15842 718.0 717
  327.18393 40.0 40
  327.19763 23.0 23
  328.14114 56.0 56
  328.16266 296.0 296
  329.16321 31.0 31
  337.13889 29.0 29
  342.1467 44.0 44
  344.15857 141.0 141
  344.17044 106.0 106
  345.16589 123.0 123
  351.13815 22.0 22
  362.17474 26.0 26
  369.17136 25.0 25
  385.15173 38.0 38
  385.17416 38.0 38
  386.16675 29.0 29
  411.17294 33.0 33
  411.19348 27.0 27
  417.17792 59.0 59
  536.64203 22.0 22
//