ACCESSION: MSBNK-RIKEN-PR302171
RECORD_TITLE: Daidzein-8-C-glucoside; 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$NAME: Daidzein-8-C-glucoside
CH$COMPOUND_CLASS: Isoflavonoid C-glycosides
CH$FORMULA: C₂₁H₂₀O₉
CH$EXACT_MASS: 416.382
CH$SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C=CC2=C1OC=C(C2=O)C1=CC=C(O)C=C1
CH$IUPAC: InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1
CH$LINK: INCHIKEY HKEAFJYKMMKDOR-VPRICQMDSA-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 3.274983
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 417.1180087

PK$SPLASH: splash10-014j-0097700000-8ee5b88324e7ead64c1b
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  163.03609 6.0 6
  164.04297 5.0 5
  165.06419 6.0 6
  211.07866 5.0 5
  223.07404 11.0 11
  236.07689 6.0 6
  239.0703 26.0 26
  240.07014 15.0 15
  240.08214 19.0 19
  241.09331 8.0 8
  267.06482 251.0 251
  268.07169 132.0 132
  269.0683 12.0 12
  269.08276 23.0 23
  279.04602 8.0 8
  279.06366 19.0 19
  279.07535 17.0 17
  280.06494 6.0 6
  281.08206 49.0 49
  281.09409 13.0 13
  282.08835 14.0 14
  292.07455 18.0 18
  293.07315 18.0 18
  293.08948 7.0 7
  295.05304 11.0 11
  295.06747 6.0 6
  296.07538 6.0 6
  297.04147 7.0 7
  297.07562 421.0 421
  298.07944 102.0 102
  299.08481 13.0 13
  299.09338 6.0 6
  300.07602 6.0 6
  306.08908 7.0 7
  307.07236 9.0 9
  307.09659 80.0 80
  308.09552 26.0 26
  309.05637 6.0 6
  309.07275 9.0 9
  310.07217 9.0 9
  311.09564 5.0 5
  317.08801 6.0 6
  321.07385 138.0 138
  322.08313 28.0 28
  323.09296 10.0 10
  327.08725 21.0 21
  328.09033 6.0 6
  333.0665 11.0 11
  335.06149 10.0 10
  335.09079 34.0 34
  335.10565 9.0 9
  336.08038 6.0 6
  339.08844 8.0 8
  351.06256 9.0 9
  351.08649 119.0 119
  352.06744 5.0 5
  352.08725 17.0 17
  352.103 6.0 6
  363.08249 48.0 48
  363.09796 23.0 23
  364.07092 6.0 6
  364.08368 13.0 13
  365.09634 5.0 5
  381.08124 25.0 25
  381.09952 125.0 125
  382.08194 7.0 7
  382.1022 24.0 24
  383.09656 6.0 6
  399.10535 178.0 178
  399.1373 8.0 8
  400.1077 28.0 28
  417.01651 7.0 7
  417.0661 9.0 9
  417.07947 6.0 6
  417.11682 1000.0 999
//