MassBank Record: MSJ00037

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Quercetin 3-O-glucuronide; LC-ESI-ITTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSJ00037
RECORD_TITLE: Quercetin 3-O-glucuronide; LC-ESI-ITTOF; MS2
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$EXACT_MASS: 478.07474000000001979060471057891845703125
CH$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$LINK: COMPTOX DTXSID70945358
CH$LINK: INCHIKEY DUBCCGAQYVUYEU-ZUGPOPFOSA-N
CH$LINK: PUBCHEM CID:5274585

AC$INSTRUMENT: LC-ESI-ITTOF, Shimadzu
AC$INSTRUMENT_TYPE: LC-ESI-ITTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$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$FOCUSED_ION: PRECURSOR_M/Z 477.0675
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0udi-0509000000-d027162b4a94a785cec7
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  107.017 360637 143
  151.0062 1115675 443
  178.9991 65183 26
  301.0353 2516353 999
//