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MassBank Record: MSBNK-RIKEN-PR305667

Quercetin-3-O-glucosyl-6''-acetate; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN-PR305667
RECORD_TITLE: Quercetin-3-O-glucosyl-6''-acetate; 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$NAME: Quercetin-3-O-glucosyl-6''-acetate
CH$COMPOUND_CLASS: Flavonoid-3-O-glycosides
CH$FORMULA: C23H22O13
CH$EXACT_MASS: 506.416
CH$SMILES: CC(=O)OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C23H22O13/c1-8(24)33-7-15-17(29)19(31)20(32)23(35-15)36-22-18(30)16-13(28)5-10(25)6-14(16)34-21(22)9-2-3-11(26)12(27)4-9/h2-6,15,17,19-20,23,25-29,31-32H,7H2,1H3
CH$LINK: INCHIKEY IGLUNMMNDNWZOA-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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 4.4452
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 505.09876434783

PK$SPLASH: splash10-00di-0290000000-93f9b71096cdfc49d043
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
  65.00651 8.0 8
  93.03191 9.0 9
  94.00827 6.0 6
  107.01261 39.0 39
  108.01898 53.0 53
  109.0237 8.0 8
  109.03072 16.0 16
  119.01191 10.0 10
  121.02993 20.0 20
  132.05954 5.0 5
  135.00624 41.0 41
  136.0052 7.0 7
  139.05165 10.0 10
  143.05083 7.0 7
  146.0452 5.0 5
  148.00969 14.0 14
  148.01764 29.0 29
  151.00366 78.0 78
  157.03191 9.0 9
  159.0433 23.0 23
  163.00249 36.0 36
  164.00935 37.0 37
  164.55194 6.0 6
  170.03731 11.0 11
  171.03932 7.0 7
  175.03732 8.0 8
  178.98895 7.0 7
  183.04131 25.0 25
  183.05974 6.0 6
  187.03934 6.0 6
  191.00009 10.0 10
  192.00813 12.0 12
  195.04257 7.0 7
  197.02505 11.0 11
  198.02402 9.0 9
  198.03265 24.0 24
  199.03864 113.0 113
  200.04056 21.0 21
  201.01582 23.0 23
  201.02864 10.0 10
  201.05478 26.0 26
  202.026 13.0 13
  203.03412 10.0 10
  211.04222 35.0 35
  212.04382 8.0 8
  213.01952 16.0 16
  214.03609 6.0 6
  215.03256 33.0 33
  215.04025 15.0 15
  226.0226 20.0 20
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  228.05518 7.0 7
  241.01465 10.0 10
  242.02245 45.0 45
  243.02753 320.0 320
  244.03049 64.0 64
  245.02673 8.0 8
  245.03517 8.0 8
  253.01503 5.0 5
  254.01598 40.0 40
  254.02904 6.0 6
  255.03009 382.0 382
  256.02722 40.0 40
  256.03851 19.0 19
  257.02963 10.0 10
  257.04373 15.0 15
  271.0246 1000.0 999
  271.07581 14.0 14
  272.02567 167.0 167
  273.02289 7.0 7
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  298.008 5.0 5
  299.0242 20.0 20
  300.01956 25.0 25
  300.03436 39.0 39
  301.03146 10.0 10
//

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