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MassBank Record: MSBNK-RIKEN-PR309252

Quercetin-3,4'-O-di-beta-glucoside; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN-PR309252
RECORD_TITLE: Quercetin-3,4'-O-di-beta-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: Annotation level-1

CH$NAME: Quercetin-3,4'-O-di-beta-glucoside
CH$COMPOUND_CLASS: Flavonol O-glycosides
CH$FORMULA: C27H30O17
CH$EXACT_MASS: 626.52
CH$SMILES: O=C2C(OC1OC(CO)C(O)C(O)C1(O))=C(OC3=CC(O)=CC(O)=C23)C=5C=CC(OC4OC(CO)C(O)C(O)C4(O))=C(O)C=5
CH$IUPAC: InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)41-12-2-1-8(3-10(12)31)24-25(19(35)16-11(32)4-9(30)5-13(16)40-24)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2
CH$LINK: INCHIKEY RPVIQWDFJPYNJM-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 NEGATIVE
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 3.51
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 625.14102

PK$SPLASH: splash10-0w29-0019802000-04e7bd0dfa5938133066
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  136.01024 25.0 4
  148.01387 26.0 5
  150.99739 169.0 30
  151.00446 166.0 29
  154.01424 22.0 4
  156.62086 22.0 4
  169.00725 31.0 6
  175.00237 23.0 4
  178.99457 75.0 13
  179.00365 126.0 22
  180.00398 57.0 10
  193.00441 18.0 3
  196.52556 20.0 4
  211.78424 19.0 3
  212.04388 25.0 4
  231.04224 19.0 3
  255.03043 95.0 17
  271.01352 40.0 7
  271.02682 170.0 30
  272.0181 30.0 5
  272.02652 26.0 5
  273.04642 23.0 4
  273.05692 22.0 4
  273.13071 20.0 4
  284.02969 39.0 7
  298.95007 25.0 4
  299.01663 467.0 83
  299.02655 185.0 33
  299.64005 20.0 4
  300.02625 2345.0 416
  300.93472 35.0 6
  300.99649 23.0 4
  301.03452 4324.0 768
  301.06131 28.0 5
  301.08441 20.0 4
  302.02524 116.0 21
  302.03958 659.0 117
  303.03351 111.0 20
  303.05392 83.0 15
  312.01514 24.0 4
  331.67801 25.0 4
  342.05429 72.0 13
  343.05832 19.0 3
  353.20905 19.0 3
  372.9603 28.0 5
  414.88647 30.0 5
  462.09412 61.0 11
  463.08536 5625.0 999
  463.13507 57.0 10
  464.0903 1416.0 251
  465.09555 154.0 27
  465.72342 20.0 4
  466.08804 23.0 4
  625.14233 2292.0 407
  625.18317 62.0 11
//

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