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MassBank Record: PR302151

Daidzein-8-C-glucoside; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR302151
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-SA NC
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$SPLASH: splash10-014i-0097800000-f028d42edabff20afb03
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  170.03433 6.0 6
  195.07982 5.0 5
  223.08621 6.0 6
  236.06349 5.0 5
  239.06641 21.0 21
  239.07762 6.0 6
  240.07179 8.0 8
  240.08411 30.0 30
  241.07848 5.0 5
  241.09216 8.0 8
  252.11211 7.0 7
  255.07663 5.0 5
  267.06583 241.0 241
  268.06485 77.0 77
  268.07709 91.0 91
  269.07776 35.0 35
  270.08087 9.0 9
  279.0705 30.0 30
  281.07346 19.0 19
  281.08472 40.0 40
  292.07312 16.0 16
  293.08163 6.0 6
  295.06049 6.0 6
  297.07507 383.0 383
  298.07513 60.0 60
  298.08896 28.0 28
  299.0705 13.0 13
  307.09598 96.0 96
  307.11475 14.0 14
  308.09933 15.0 15
  309.09238 6.0 6
  311.06894 5.0 5
  318.58322 5.0 5
  321.07513 101.0 101
  322.06647 14.0 14
  322.08194 12.0 12
  327.08359 12.0 12
  333.06836 10.0 10
  335.08911 34.0 34
  335.10281 14.0 14
  345.0838 7.0 7
  351.07642 43.0 43
  351.08664 101.0 101
  352.08344 30.0 30
  363.0564 8.0 8
  363.08017 32.0 32
  363.09549 45.0 45
  364.08759 15.0 15
  364.09836 11.0 11
  365.09625 5.0 5
  381.09805 105.0 105
  382.09094 22.0 22
  382.10751 10.0 10
  399.07397 8.0 8
  399.10547 150.0 150
  400.10431 38.0 38
  400.11679 16.0 16
  417.03662 7.0 7
  417.06296 8.0 8
  417.11673 1000.0 999
//

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