ACCESSION: MSBNK-RIKEN-PR302181
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$SPLASH: splash10-00kb-0094000000-d20ddc9938c511355302
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
  118.04079 6.0 6
  119.04842 8.0 8
  149.0224 8.0 8
  151.03781 8.0 8
  157.06845 5.0 5
  179.03099 6.0 6
  223.07799 19.0 19
  224.07689 9.0 9
  237.08769 7.0 7
  239.07141 9.0 9
  240.08057 8.0 8
  251.06795 11.0 11
  251.11044 14.0 14
  252.07481 7.0 7
  265.0925 12.0 12
  267.01572 8.0 8
  267.06473 747.0 746
  268.04547 16.0 16
  268.07144 236.0 236
  269.06747 18.0 18
  269.08093 61.0 61
  279.05096 12.0 12
  279.06873 84.0 84
  280.06329 13.0 13
  280.07297 14.0 14
  281.06543 17.0 17
  281.08188 121.0 121
  282.07993 11.0 11
  292.06491 7.0 7
  292.07806 20.0 20
  293.04901 6.0 6
  293.0784 59.0 59
  295.05042 27.0 27
  295.06512 38.0 38
  295.09076 8.0 8
  296.06613 8.0 8
  297.04562 12.0 12
  297.07553 1000.0 999
  298.07864 148.0 148
  298.09073 44.0 44
  299.0723 9.0 9
  299.08887 17.0 17
  305.11642 5.0 5
  306.08481 6.0 6
  307.05533 14.0 14
  307.07147 20.0 20
  307.09702 315.0 315
  308.09219 22.0 22
  308.10574 53.0 53
  309.0827 39.0 39
  309.1283 5.0 5
  311.09381 15.0 15
  321.07486 276.0 276
  322.06442 12.0 12
  322.08157 81.0 81
  323.07382 7.0 7
  323.09171 23.0 23
  325.07059 8.0 8
  327.08459 33.0 33
  329.09567 6.0 6
  333.07751 20.0 20
  333.08862 7.0 7
  335.06296 7.0 7
  335.07632 29.0 29
  335.09677 72.0 72
  336.08047 6.0 6
  336.09482 16.0 16
  339.07352 12.0 12
  345.07446 13.0 13
  351.08368 62.0 62
  352.08981 25.0 25
  354.11328 8.0 8
  363.08612 137.0 137
  364.08575 30.0 30
  381.06781 8.0 8
  381.09842 97.0 97
  382.08459 5.0 5
  382.1069 13.0 13
  399.09082 7.0 7
  399.10669 17.0 17
//