ACCESSION: MSBNK-RIKEN-PR302191
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$SPLASH: splash10-014i-0097700000-085defeb63332faebc2b
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  146.03033 5.0 5
  157.06221 6.0 6
  179.08304 7.0 7
  195.0797 5.0 5
  196.08229 6.0 6
  223.07512 8.0 8
  236.68877 6.0 6
  239.06998 25.0 25
  240.07668 24.0 24
  240.09047 6.0 6
  241.09016 8.0 8
  255.06886 6.0 6
  267.02316 12.0 12
  267.06564 287.0 287
  268.04379 7.0 7
  268.06979 159.0 159
  269.05737 7.0 7
  269.07465 12.0 12
  279.06406 44.0 44
  281.07272 15.0 15
  281.08432 54.0 54
  289.08466 9.0 9
  292.06064 5.0 5
  293.06567 5.0 5
  293.08115 12.0 12
  295.06046 22.0 22
  297.03186 9.0 9
  297.07568 424.0 424
  298.08072 91.0 91
  305.08612 7.0 7
  306.00015 6.0 6
  307.05438 11.0 11
  307.09689 98.0 98
  307.12308 7.0 7
  308.0831 5.0 5
  308.09589 19.0 19
  309.10159 5.0 5
  310.08496 7.0 7
  311.09232 9.0 9
  321.07758 131.0 131
  322.03644 6.0 6
  322.06769 12.0 12
  322.08646 29.0 29
  327.09094 5.0 5
  333.07941 11.0 11
  335.08932 47.0 47
  339.09137 6.0 6
  345.07468 7.0 7
  351.0838 115.0 115
  351.10001 28.0 28
  352.09268 30.0 30
  353.09412 6.0 6
  363.0752 23.0 23
  363.09039 65.0 65
  364.09732 28.0 28
  381.09583 105.0 105
  382.09982 28.0 28
  384.1076 6.0 6
  399.10696 163.0 163
  400.08603 10.0 10
  400.10919 34.0 34
  401.11398 7.0 7
  417.04495 7.0 7
  417.06671 7.0 7
  417.11868 1000.0 999
//