ACCESSION: MSBNK-RIKEN-PR303971
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$SPLASH: splash10-03ds-0009034000-8778499ddad17bd57b1e
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  53.29186 14.0 14
  137.05968 89.0 89
  237.10657 15.0 15
  237.11572 12.0 12
  256.48395 12.0 12
  271.07477 14.0 14
  289.09418 29.0 29
  292.04053 14.0 14
  296.1358 19.0 19
  317.19327 11.0 11
  325.11969 61.0 61
  326.1554 11.0 11
  327.13516 10.0 10
  327.16257 116.0 116
  327.95694 15.0 15
  328.14996 11.0 11
  329.09241 13.0 13
  339.09836 14.0 14
  344.12744 13.0 13
  344.16373 11.0 11
  345.13992 12.0 12
  345.17419 550.0 549
  346.17566 242.0 242
  346.37625 14.0 14
  347.15125 16.0 16
  347.16345 11.0 11
  363.11469 25.0 25
  363.17865 1000.0 999
  363.38599 12.0 12
  364.18494 231.0 231
  364.1976 70.0 70
  365.16721 10.0 10
  365.18164 12.0 12
  368.1427 10.0 10
  382.17029 15.0 15
  383.944 13.0 13
  429.20261 10.0 10
  434.66718 12.0 12
  438.56909 18.0 18
  441.18243 14.0 14
  441.21048 10.0 10
  452.13058 14.0 14
  453.20764 14.0 14
  471.19504 17.0 17
  490.21045 11.0 11
  506.20551 92.0 92
  506.22891 58.0 58
  507.19116 18.0 18
  507.22693 46.0 46
  507.29041 11.0 11
  508.22409 53.0 53
  517.11523 11.0 11
  521.2652 10.0 10
  523.8222 10.0 10
  524.17517 14.0 14
  524.21222 31.0 31
  524.22308 86.0 86
  525.17554 11.0 11
  525.22577 183.0 183
  525.24323 225.0 225
  526.2276 93.0 93
  526.27136 43.0 43
  527.23096 10.0 10
  527.25342 21.0 21
  569.08453 15.0 15
  577.2171 10.0 10
  583.31818 10.0 10
  669.29309 14.0 14
  670.24243 17.0 17
  686.28442 495.0 495
  687.19299 15.0 15
  687.23248 25.0 25
  687.27411 341.0 341
  687.29944 365.0 365
//