MassBank Record: PR303676

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Quercetin 3-O-[2''-O-(6'''-O-p-coumaroyl)-b-D-glucopyranosyl]-a-L-rhamnopyranoside; LC-ESI-QTOF; MS2
Mass Spectrum
Chemical Structure
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metabolomics-usi visualisation

ACCESSION: 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-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: 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 117.0 117 148.06142 5.0 5 149.05724 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 5 187.07445 7.0 7 189.05838 8.0 8 191.06599 7.0 7 209.09886 6.0 6 211.08191 5.0 5 213.06248 7.0 7 213.08711 6.0 6 225.0451 5.0 5 228.06064 6.0 6 229.08353 8.0 8 229.0898 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 24 300.8938 7.0 7 303.05145 273.0 273 304.03656 8.0 8 304.05182 17.0 17 304.06409 20.0 20 305.05597 9.0 9 309.09763 257.0 257 310.09976 39.0 39 311.09894 7.0 7 316.05078 13.0 13 327.05908 5.0 5 338.11404 5.0 5 345.03235 8.0 8 345.06171 82.0 82 346.05487 6.0 6 369.06555 7.0 7 401.12943 34.0 34 402.14062 8.0 8 413.0824 30.0 30 419.13367 94.0 94 420.12915 20.0 20 420.14728 10.0 10 431.09116 12.0 12 437.1402 31.0 31 438.15186 10.0 10 449.10205 92.0 92 450.08221 8.0 8 450.12183 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 5 491.10419 7.0 7 493.10559 5.0 5 504.20914 6.0 6 549.47064 6.0 6 577.13989 8.0 8 595.14917 10.0 10 740.15784 7.0 7 757.11285 7.0 7 757.20087 743.0 742 //