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MassBank Record: MSBNK-RIKEN-PR303676

Quercetin 3-O-[2''-O-(6'''-O-p-coumaroyl)-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: MSBNK-RIKEN-PR303676
RECORD_TITLE: Quercetin 3-O-[2''-O-(6'''-O-p-coumaroyl)-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-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$NAME: Quercetin 3-O-[2''-O-(6'''-O-p-coumaroyl)-b-D-glucopyranosyl]-a-L-rhamnopyranoside
CH$COMPOUND_CLASS: Flavonoid-3-O-glycosides
CH$FORMULA: C36H36O18
CH$EXACT_MASS: 756.666
CH$SMILES: CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(OC2OC(COC(=O)\C=C\C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C1O
CH$IUPAC: InChI=1S/C36H36O18/c1-14-26(43)30(47)34(54-35-31(48)29(46)27(44)23(52-35)13-49-24(42)9-4-15-2-6-17(37)7-3-15)36(50-14)53-33-28(45)25-21(41)11-18(38)12-22(25)51-32(33)16-5-8-19(39)20(40)10-16/h2-12,14,23,26-27,29-31,34-41,43-44,46-48H,13H2,1H3/b9-4+
CH$LINK: INCHIKEY LSMKTLJKBSXMMR-RUDMXATFSA-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 4.672917
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 757.1974408

PK$SPLASH: splash10-052b-0924300400-faf176b87ce7053611aa
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
  85.01849 5.0 5
  109.02826 13.0 13
  110.03299 8.0 8
  111.04596 7.0 7
  147.04407 1000.0 999
  148.04753 117.0 117
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  149.05724 8.0 8
  151.03943 37.0 37
  161.05833 7.0 7
  165.05566 194.0 194
  166.0554 6.0 6
  169.05081 10.0 10
  173.06367 11.0 11
  185.10165 5.0 5
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  189.05838 8.0 8
  191.06599 7.0 7
  209.09886 6.0 6
  211.08191 5.0 5
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  213.08711 6.0 6
  225.0451 5.0 5
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  229.0898 20.0 20
  239.07121 25.0 25
  257.08545 98.0 98
  258.08374 18.0 18
  275.09201 36.0 36
  276.09534 10.0 10
  291.09039 121.0 121
  292.08929 10.0 10
  293.09225 25.0 25
  293.10437 24.0 24
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  304.03656 8.0 8
  304.05182 17.0 17
  304.06409 20.0 20
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  310.09976 39.0 39
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  338.11404 5.0 5
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  345.06171 82.0 82
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  401.12943 34.0 34
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  419.13367 94.0 94
  420.12915 20.0 20
  420.14728 10.0 10
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  437.1402 31.0 31
  438.15186 10.0 10
  449.10205 92.0 92
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  450.12183 19.0 19
  455.16 74.0 74
  456.1474 12.0 12
  456.16931 13.0 13
  457.16397 11.0 11
  485.98657 5.0 5
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  577.13989 8.0 8
  595.14917 10.0 10
  740.15784 7.0 7
  757.11285 7.0 7
  757.20087 743.0 742
//

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