MassBank Record: MSJ00038



 Quercetin 3-O-glucuronide; LC-ESI-ITTOF; MS3 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: MSJ00038
RECORD_TITLE: Quercetin 3-O-glucuronide; LC-ESI-ITTOF; MS3
DATE: 2017.07.13 (2016.06.20)
AUTHORS: , Tairo Ogura (1,2), Takeshi Bamba (1), Akihiro Tai (3), and Eiichiro Fukusaki (1); 1. Graduate School of Engineering, Osaka University; 2. Analytical and Measuring Instruments Division, Shimadzu Corp. 3. Faculty of Life and Environmental Sciences, Prefectural University of Hiroshima.
LICENSE: CC BY
COPYRIGHT: Eiichiro Fukusaki, Graduate School of Engineering, Osaka University
PUBLICATION: Mass Spectrom (Tokyo) 2015; 4(1): A0036

CH$NAME: Quercetin 3-O-glucuronide CH$NAME: Miquelianin CH$COMPOUND_CLASS: Natural Product; Flavonoid CH$FORMULA: C21H18O13 CH$EXACT_MASS: 478.07474 CH$SMILES: [H]Oc(c([H])4)c(O[H])c([H])c(c([H])4)C(O1)=C(O[C@]([H])(O3)[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C(=O)O[H])3)C(=O)c(c(O[H])2)c(c([H])c(O[H])c([H])2)1 CH$IUPAC: InChI=1S/C21H18O13/c22-7-4-10(25)12-11(5-7)32-17(6-1-2-8(23)9(24)3-6)18(13(12)26)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-25,27-29H,(H,30,31)/t14-,15-,16+,19-,21+/m0/s1 CH$LINK: CHEMSPIDER 4438874 CH$LINK: INCHIKEY DUBCCGAQYVUYEU-ZUGPOPFOSA-N CH$LINK: PUBCHEM CID:5274585 CH$LINK: COMPTOX DTXSID70945358
AC$INSTRUMENT: LC-ESI-ITTOF, Shimadzu AC$INSTRUMENT_TYPE: LC-ESI-ITTOF AC$MASS_SPECTROMETRY: MS_TYPE MS3 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$CHROMATOGRAPHY: FLOW_RATE 0.2 mL/min AC$CHROMATOGRAPHY: SOLVENT Water/acetonitrile/formic acid [100/100/0.1 (v/v/v)]
MS$FOCUSED_ION: PRECURSOR_M/Z 301.0354 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0udi-0902000000-1cea43fa477a39ac419a PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 107.017 160637 144 121.0322 42253 38 151.0062 1115675 999 151.0438 74799 67 179.0005 565183 506 190.9992 75937 68 193.0153 47104 42 206.9186 42691 38 211.0424 62751 56 229.0517 69933 63 273.0419 35599 32 302.039 594760 533 //

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