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MassBank Record: MSBNK-RIKEN-PR305649

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-PR305649
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$SPLASH: splash10-00di-0290000000-11d4c613a49fe0e08582
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  107.01257 35.0 35
  108.01614 15.0 15
  108.02409 18.0 18
  109.02595 10.0 10
  119.01018 10.0 10
  121.02723 31.0 31
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  136.01573 10.0 10
  143.05081 7.0 7
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  152.00986 7.0 7
  153.01526 8.0 8
  154.04047 6.0 6
  156.05293 10.0 10
  161.01917 5.0 5
  163.00305 49.0 49
  163.03412 5.0 5
  164.00735 44.0 44
  165.0152 5.0 5
  171.04395 30.0 30
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  182.03064 6.0 6
  183.0473 16.0 16
  183.05325 8.0 8
  187.03401 6.0 6
  187.04401 12.0 12
  197.01826 9.0 9
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  201.01749 49.0 49
  201.05759 6.0 6
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  211.03593 28.0 28
  211.04239 17.0 17
  212.04051 6.0 6
  214.02013 8.0 8
  215.03384 53.0 53
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  228.03583 20.0 20
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  243.02847 357.0 357
  244.03256 80.0 80
  245.04294 17.0 17
  253.02208 5.0 5
  254.02112 24.0 24
  255.02892 435.0 435
  256.01755 7.0 7
  256.02863 42.0 42
  257.26205 6.0 6
  271.02341 1000.0 999
  272.02734 115.0 115
  273.02875 23.0 23
  273.03848 18.0 18
  283.03238 7.0 7
  299.0123 11.0 11
  299.02576 21.0 21
  300.02438 38.0 38
  301.03192 14.0 14
//

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