MassBank MassBank Search Contents Download

MassBank Record: PR303662

Quercetin 3-O-[2''-O-b-D-glucopyranosyl]-a-L-rhamnopyranoside; LC-ESI-QTOF; MS2

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

ACCESSION: PR303662
RECORD_TITLE: Quercetin 3-O-[2''-O-b-D-glucopyranosyl]-a-L-rhamnopyranoside; 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$NAME: Quercetin 3-O-[2''-O-b-D-glucopyranosyl]-a-L-rhamnopyranoside
CH$COMPOUND_CLASS: Flavonoid-3-O-glycosides
CH$FORMULA: C27H30O16
CH$EXACT_MASS: 610.521
CH$SMILES: CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O
CH$IUPAC: InChI=1S/C27H30O16/c1-8-17(33)21(37)25(43-26-22(38)20(36)18(34)15(7-28)41-26)27(39-8)42-24-19(35)16-13(32)5-10(29)6-14(16)40-23(24)9-2-3-11(30)12(31)4-9/h2-6,8,15,17-18,20-22,25-34,36-38H,7H2,1H3
CH$LINK: INCHIKEY DFNXNCCYQRPZMD-UHFFFAOYSA-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 4.1478
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 611.1606613

PK$SPLASH: splash10-0udi-1109100000-2be91b8143444a7bffad
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
  57.03352 9.0 9
  58.82381 8.0 8
  71.04782 52.0 52
  71.05417 26.0 26
  75.04073 7.0 7
  75.04545 6.0 6
  81.02905 15.0 15
  83.04737 7.0 7
  83.05183 7.0 7
  85.02856 232.0 232
  86.03581 7.0 7
  92.17632 9.0 9
  109.06101 8.0 8
  111.0405 6.0 6
  111.04489 18.0 18
  127.037 14.0 14
  129.05504 108.0 108
  130.05597 26.0 26
  130.06274 29.0 29
  131.0584 7.0 7
  132.06932 10.0 10
  137.0183 17.0 17
  139.02815 6.0 6
  147.05406 11.0 11
  147.06693 14.0 14
  163.09033 6.0 6
  165.05586 6.0 6
  169.04822 9.0 9
  171.71774 6.0 6
  183.06119 7.0 7
  229.06036 6.0 6
  235.01068 10.0 10
  235.54124 9.0 9
  273.0831 9.0 9
  273.24646 6.0 6
  297.80881 11.0 11
  301.96506 7.0 7
  303.01968 12.0 12
  303.05249 1000.0 999
  304.03027 6.0 6
  304.05688 126.0 126
  304.08478 12.0 12
  304.27356 7.0 7
  305.05936 30.0 30
  315.05084 14.0 14
  315.05945 36.0 36
  318.05988 7.0 7
  322.41937 9.0 9
  327.01743 7.0 7
  327.03482 21.0 21
  327.07272 10.0 10
  341.10141 7.0 7
  345.01657 7.0 7
  345.05063 136.0 136
  345.06555 150.0 150
  345.07446 80.0 80
  346.06653 28.0 28
  347.07025 7.0 7
  352.93512 9.0 9
  353.05353 7.0 7
  367.07446 9.0 9
  369.00696 6.0 6
  369.03754 21.0 21
  369.06357 90.0 90
  370.061 33.0 33
  370.07822 10.0 10
  375.06369 9.0 9
  387.07401 15.0 15
  395.07288 94.0 94
  396.08835 14.0 14
  397.07294 11.0 11
  406.78021 11.0 11
  413.09256 217.0 217
  414.03326 6.0 6
  414.08862 24.0 24
  414.10782 9.0 9
  429.41452 7.0 7
  431.09204 13.0 13
  431.1073 15.0 15
  431.12723 9.0 9
  432.08752 9.0 9
  433.11407 6.0 6
  449.08939 29.0 29
  449.11575 31.0 31
  450.11166 10.0 10
  451.10175 7.0 7
  451.1149 8.0 8
  462.54312 10.0 10
  479.11465 9.0 9
//

Imprint Feedback
system version 2.1.8
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
Responsible: Dr. Tobias Schulze