ACCESSION: MSBNK-MSSJ-MSJ00036
RECORD_TITLE: Quercetin 3-O-glucuronide; LC-ESI-ITTOF; MS
DATE: 2017.07.13 (Created 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$MASS_SPECTROMETRY: MS_TYPE MS
AC$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)]

PK$SPLASH: splash10-004i-0000900000-979ccb1635df9c852d4d
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  301.04 36020 47
  477.0675 760586 999
  478.0713 168546 221
  479.0729 38714 51
//