ACCESSION: MSBNK-RIKEN-PR303975
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$SPLASH: splash10-01pa-0009024000-b62c7a824f3f810f1fd0
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  71.2448 14.0 14
  189.08006 32.0 32
  207.10484 19.0 19
  237.10173 18.0 18
  237.12035 14.0 14
  238.23479 14.0 14
  295.12967 19.0 19
  325.1062 103.0 103
  325.15903 29.0 29
  326.17365 21.0 21
  327.12097 20.0 20
  327.1485 84.0 84
  327.16504 82.0 82
  328.16254 42.0 42
  336.34845 14.0 14
  344.15601 16.0 16
  344.17828 24.0 24
  345.15408 326.0 326
  345.16919 587.0 586
  346.05096 17.0 17
  346.10104 17.0 17
  346.14999 14.0 14
  346.16763 142.0 142
  346.18002 87.0 87
  347.13354 16.0 16
  347.1561 20.0 20
  348.73621 17.0 17
  353.02548 20.0 20
  363.09671 21.0 21
  363.17822 1000.0 999
  364.16666 48.0 48
  364.18634 199.0 199
  365.19257 39.0 39
  367.18265 14.0 14
  397.05334 14.0 14
  405.17282 29.0 29
  411.17902 16.0 16
  441.19345 17.0 17
  472.18268 16.0 16
  497.01651 30.0 30
  506.06216 18.0 18
  506.20078 16.0 16
  506.21976 76.0 76
  507.17801 21.0 21
  507.21442 14.0 14
  508.21475 17.0 17
  508.23315 16.0 16
  524.21454 69.0 69
  524.24463 47.0 47
  525.20874 74.0 74
  525.23273 273.0 273
  525.25287 43.0 43
  525.43768 14.0 14
  526.18835 25.0 25
  526.22919 100.0 100
  526.26678 14.0 14
  527.23096 14.0 14
  577.19263 14.0 14
  591.26349 19.0 19
  669.25952 14.0 14
  685.26385 21.0 21
  686.25769 221.0 221
  686.2854 423.0 423
  687.27753 762.0 761
  687.30768 226.0 226
//