ACCESSION: MSBNK-RIKEN-PR303974
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$SPLASH: splash10-01tj-0419012000-2bc4913a4eea3e3fc8e8
PK$NUM_PEAK: 91
PK$PEAK: m/z int. rel.int.
  85.0274 31.0 31
  85.03497 27.0 27
  109.03207 31.0 31
  122.0664 22.0 22
  133.06039 31.0 31
  133.06737 39.0 39
  134.06816 34.0 34
  137.05704 380.0 380
  137.06754 62.0 62
  137.08365 38.0 38
  138.06476 185.0 185
  145.0446 27.0 27
  145.09958 30.0 30
  148.07765 35.0 35
  149.05846 44.0 44
  149.06596 35.0 35
  151.07106 52.0 52
  161.03903 44.0 44
  163.04974 30.0 30
  163.06093 31.0 31
  163.07594 378.0 378
  164.08095 44.0 44
  174.05969 36.0 36
  175.06879 29.0 29
  176.07835 38.0 38
  187.07111 36.0 36
  188.08617 33.0 33
  189.09457 60.0 60
  193.08656 23.0 23
  199.71242 39.0 39
  201.08611 26.0 26
  203.10117 36.0 36
  206.08914 39.0 39
  207.08977 23.0 23
  219.0903 26.0 26
  219.10368 61.0 61
  220.10968 23.0 23
  222.12444 51.0 51
  229.09245 26.0 26
  238.11508 42.0 42
  249.10596 29.0 29
  265.08313 27.0 27
  295.12985 200.0 200
  296.13489 23.0 23
  312.91266 47.0 47
  325.10034 22.0 22
  325.11713 69.0 69
  325.13116 49.0 49
  327.12122 70.0 70
  327.15942 1000.0 999
  328.15634 289.0 289
  329.16949 94.0 94
  331.16833 39.0 39
  342.14987 25.0 25
  343.1788 43.0 43
  344.1492 114.0 114
  345.17184 835.0 834
  346.15802 38.0 38
  346.17108 73.0 73
  347.15048 27.0 27
  362.17783 40.0 40
  363.13672 35.0 35
  363.15866 85.0 85
  363.17874 651.0 650
  364.18298 59.0 59
  364.20084 49.0 49
  364.4476 26.0 26
  365.18469 26.0 26
  381.15741 26.0 26
  385.17337 26.0 26
  427.58185 38.0 38
  484.87903 26.0 26
  506.21176 55.0 55
  506.22546 86.0 86
  507.18954 23.0 23
  507.20953 29.0 29
  508.21915 22.0 22
  509.20505 31.0 31
  524.24121 48.0 48
  525.22546 189.0 189
  525.24908 48.0 48
  526.23804 22.0 22
  668.28534 27.0 27
  670.30353 36.0 36
  686.20911 26.0 26
  686.25726 105.0 105
  686.28168 137.0 137
  686.3017 114.0 114
  687.26703 159.0 159
  687.28876 220.0 220
  687.32135 35.0 35
//