MassBank Record: MSJ00038

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Quercetin 3-O-glucuronide; LC-ESI-ITTOF; MS3

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

ACCESSION: MSJ00038
RECORD_TITLE: Quercetin 3-O-glucuronide; LC-ESI-ITTOF; MS3
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$MASS_SPECTROMETRY: MS_TYPE MS3
AC$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
//