ACCESSION: MSBNK-RIKEN-PR302161
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$SPLASH: splash10-00kb-0094000000-f09a132abb52dc7939fe
PK$NUM_PEAK: 93
PK$PEAK: m/z int. rel.int.
  107.04928 9.0 9
  135.04135 9.0 9
  145.03284 6.0 6
  163.03673 10.0 10
  179.03329 13.0 13
  237.09543 9.0 9
  239.06143 8.0 8
  239.07674 8.0 8
  240.08577 8.0 8
  241.09181 6.0 6
  247.07497 6.0 6
  255.06337 19.0 19
  256.07224 7.0 7
  261.08563 7.0 7
  267.0257 13.0 13
  267.06635 716.0 715
  268.06421 100.0 100
  268.07642 156.0 156
  269.06845 33.0 33
  269.07965 24.0 24
  270.0817 11.0 11
  279.06424 108.0 108
  279.08334 12.0 12
  280.06781 15.0 15
  280.07794 10.0 10
  281.05652 18.0 18
  281.08246 129.0 129
  282.06342 7.0 7
  282.08795 22.0 22
  283.09262 5.0 5
  291.0683 9.0 9
  292.06982 36.0 36
  293.07867 23.0 23
  293.09134 12.0 12
  294.08038 5.0 5
  295.04587 11.0 11
  295.06851 13.0 13
  295.07983 10.0 10
  296.97253 5.0 5
  297.01385 5.0 5
  297.03738 18.0 18
  297.07593 1000.0 999
  298.0712 76.0 76
  298.08264 141.0 141
  299.08841 24.0 24
  305.08487 8.0 8
  306.08923 6.0 6
  307.02933 5.0 5
  307.05341 22.0 22
  307.07608 29.0 29
  307.09912 280.0 280
  308.06845 9.0 9
  308.09753 51.0 51
  308.11398 8.0 8
  309.08209 59.0 59
  309.10474 9.0 9
  310.07449 13.0 13
  311.08698 7.0 7
  311.09793 10.0 10
  317.08316 17.0 17
  321.05249 21.0 21
  321.07513 287.0 287
  322.07281 34.0 34
  322.08725 52.0 52
  323.0571 5.0 5
  323.08606 17.0 17
  323.11404 6.0 6
  325.07965 10.0 10
  327.07315 5.0 5
  327.09296 44.0 44
  328.05951 6.0 6
  328.07877 8.0 8
  333.07751 14.0 14
  334.09723 5.0 5
  335.06772 10.0 10
  335.09567 67.0 67
  336.09683 19.0 19
  339.07538 15.0 15
  339.08472 28.0 28
  345.06436 7.0 7
  351.03867 6.0 6
  351.08438 74.0 74
  351.1012 10.0 10
  352.09573 17.0 17
  363.07327 34.0 34
  363.09003 100.0 100
  364.07233 12.0 12
  364.0921 31.0 31
  381.08401 21.0 21
  381.10303 52.0 52
  382.09943 22.0 22
  399.10281 8.0 8
  400.104 7.0 7
//