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MassBank Record: PR310468

Quercetin-3-O-vicianoside; LC-ESI-QTOF; MS2

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

ACCESSION: PR310468
RECORD_TITLE: Quercetin-3-O-vicianoside; 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: Annotation level-1

CH$NAME: Quercetin-3-O-vicianoside
CH$COMPOUND_CLASS: Flavonol O-glycosides
CH$FORMULA: C26H28O16
CH$EXACT_MASS: 596.494
CH$SMILES: OC1COC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C(O)C1O
CH$IUPAC: InChI=1S/C26H28O16/c27-9-4-12(30)16-14(5-9)40-23(8-1-2-10(28)11(29)3-8)24(19(16)34)42-26-22(37)20(35)18(33)15(41-26)7-39-25-21(36)17(32)13(31)6-38-25/h1-5,13,15,17-18,20-22,25-33,35-37H,6-7H2
CH$LINK: INCHIKEY YNMFDPCLPIMRFD-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 3.7
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 597.14501

PK$SPLASH: splash10-0udi-0009110000-a0798876389a9fe52ad3
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  85.0309 45.0 9
  97.01998 35.0 7
  97.03084 20.0 4
  104.04016 29.0 6
  115.03505 31.0 6
  115.04377 30.0 6
  127.03747 22.0 4
  127.04352 45.0 9
  133.05009 22.0 4
  134.06119 27.0 5
  134.61902 20.0 4
  145.05196 25.0 5
  146.0549 34.0 7
  146.24242 32.0 6
  157.05734 28.0 5
  163.06194 57.0 11
  163.06818 18.0 4
  192.64969 51.0 10
  201.05759 38.0 7
  217.0638 20.0 4
  229.07434 43.0 8
  241.06227 28.0 5
  241.0701 43.0 8
  250.44646 25.0 5
  259.08249 57.0 11
  259.09357 19.0 4
  275.05933 20.0 4
  277.08987 36.0 7
  291.53387 24.0 5
  295.10544 24.0 5
  303.00851 101.0 20
  303.05084 5119.0 999
  304.01569 17.0 3
  304.05353 1020.0 199
  305.04507 73.0 14
  305.05795 100.0 20
  305.43704 17.0 3
  306.05997 19.0 4
  306.06918 25.0 5
  307.95648 19.0 4
  315.04193 22.0 4
  339.05005 33.0 6
  345.02924 17.0 3
  345.06006 34.0 7
  411.07645 26.0 5
  423.06912 20.0 4
  435.08475 147.0 29
  435.10126 81.0 16
  436.09073 23.0 4
  437.10403 30.0 6
  447.07721 25.0 5
  465.10178 456.0 89
  465.13187 44.0 9
  466.10376 25.0 5
  477.10333 27.0 5
  597.07001 18.0 4
  597.14569 1158.0 226
//

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