MassBank Record: MSBNK-MSSJ-MSJ00038
ACCESSION: MSBNK-MSSJ-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$EXACT_MASS: 478.07474
CH$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
//
system version 2.2.8-SNAPSHOT