ACCESSION: MSBNK-RIKEN-PR302201
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$SPLASH: splash10-00kb-0095000000-f2d5e9c37feb8afb11a5
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
  107.0509 8.0 8
  109.02659 6.0 6
  135.04222 7.0 7
  161.01978 5.0 5
  175.03392 12.0 12
  179.03456 7.0 7
  211.08141 6.0 6
  223.04333 6.0 6
  223.07336 7.0 7
  226.05952 5.0 5
  237.09767 6.0 6
  239.07199 20.0 20
  240.07584 18.0 18
  241.07957 13.0 13
  241.09991 5.0 5
  251.11397 8.0 8
  253.08263 6.0 6
  255.06396 13.0 13
  267.02859 8.0 8
  267.0647 913.0 912
  268.06525 157.0 157
  268.07834 118.0 118
  269.04306 6.0 6
  269.05899 8.0 8
  269.07535 57.0 57
  269.08777 17.0 17
  270.08365 5.0 5
  279.05295 38.0 38
  279.07083 84.0 84
  279.10355 7.0 7
  280.06424 7.0 7
  281.07056 67.0 67
  281.08401 83.0 83
  281.09891 18.0 18
  282.07733 34.0 34
  282.08878 17.0 17
  289.08371 9.0 9
  291.06387 16.0 16
  292.06369 9.0 9
  292.08154 16.0 16
  293.07983 50.0 50
  293.10193 5.0 5
  294.07544 16.0 16
  295.05939 33.0 33
  295.09003 9.0 9
  297.02127 13.0 13
  297.04288 15.0 15
  297.0751 1000.0 999
  298.07666 229.0 229
  299.0885 10.0 10
  305.09525 8.0 8
  307.05591 16.0 16
  307.09085 205.0 205
  307.10309 185.0 185
  307.12152 15.0 15
  308.0473 6.0 6
  308.06097 5.0 5
  308.09836 71.0 71
  309.04941 11.0 11
  309.07614 41.0 41
  309.09698 19.0 19
  309.10944 10.0 10
  310.07904 8.0 8
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  311.08838 20.0 20
  317.07965 7.0 7
  321.02924 7.0 7
  321.07623 336.0 336
  322.07269 41.0 41
  322.08475 39.0 39
  323.09695 8.0 8
  327.07874 8.0 8
  327.09207 20.0 20
  328.06607 6.0 6
  328.0871 6.0 6
  333.07623 16.0 16
  333.09088 5.0 5
  334.07126 7.0 7
  335.07852 32.0 32
  335.09479 75.0 75
  336.09091 12.0 12
  339.0578 7.0 7
  339.07971 19.0 19
  339.10681 7.0 7
  340.08368 5.0 5
  345.08334 18.0 18
  351.08307 109.0 109
  352.09088 19.0 19
  363.05014 7.0 7
  363.07953 121.0 121
  363.09381 57.0 57
  364.08743 15.0 15
  364.10449 20.0 20
  381.07187 7.0 7
  381.09863 70.0 70
  381.1156 33.0 33
  382.10123 28.0 28
  383.10126 10.0 10
  399.09457 10.0 10
  399.11725 6.0 6
  417.14001 6.0 6
//