MassBank Record: TY000168



 Hirsutrin; LC-ESI-ITTOF; MS; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: TY000168
RECORD_TITLE: Hirsutrin; LC-ESI-ITTOF; MS; [M+H]+
DATE: 2016.01.19 (Created 2010.10.14, modified 2011.05.06)
AUTHORS: Toshimitsu HAYASHI, Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Hirsutrin CH$NAME: 2-(3,4-Dihydroxyphenyl)-3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-4H-1-benzopyran-4-one CH$NAME: 3-Glucosylquercetin CH$NAME: 3-O-beta-D-Glucopyranosylquercetin CH$NAME: 3',4',5,7-Tetrahydroxyflavone-3-beta-D-glucopyranoside CH$NAME: Contigoside B CH$NAME: Glucosyl-3-quercetin CH$NAME: Isoquercetin CH$NAME: Isoquercetrin CH$NAME: Isoquercitrin CH$NAME: Quercetin 3-D-glucoside CH$NAME: Quercetin 3-O-glucopyranoside CH$NAME: Quercetin 3-O-glucoside CH$NAME: Quercetin 3-O-beta-D-glucopyranoside CH$NAME: Quercetin 3-O-beta-D-glucoside CH$NAME: Quercetin 3-O-beta-glucoside CH$NAME: Quercetin 3-glucoside CH$NAME: Quercetin 3-mono-D-glucoside CH$NAME: Quercetin 3-monoglucoside CH$NAME: Quercetin 3-beta-D-glucopyranoside CH$NAME: Quercetin 3-beta-D-glucoside CH$NAME: Quercetin 3beta-O-glucoside CH$NAME: Quercetin 3beta-glucoside CH$NAME: Quercetin glucoside CH$NAME: Quercetin-3-glucose CH$NAME: Quercetin-3-beta-glucopyranoside CH$NAME: Quercetol 3-glucoside CH$NAME: Quercetol 3-monoglucoside CH$COMPOUND_CLASS: Natural Product; Flavonoid CH$FORMULA: C21H20O12 CH$EXACT_MASS: 464.09548 CH$SMILES: OCC(O1)C(O)C(O)C(O)C1OC(C(=O)3)=C(Oc(c4)c(c(O)cc(O)4)3)c(c2)cc(O)c(O)c2 CH$IUPAC: InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1 CH$LINK: CAS 482-35-9
AC$INSTRUMENT: LCMS-IT-TOF AC$INSTRUMENT_TYPE: LC-ESI-ITTOF AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE +4.50 kV AC$MASS_SPECTROMETRY: SCANNING 0.1 sec/scan (m/z = 200-2000) AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis T3 (2.1 x 150 mm, 5 um) AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C AC$CHROMATOGRAPHY: FLOW_GRADIENT 10 % B to 100 % B/40 min AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min AC$CHROMATOGRAPHY: RETENTION_TIME 10.835000 min AC$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN
MS$FOCUSED_ION: BASE_PEAK 465.098000
PK$SPLASH: splash10-014i-0002900000-871440cb3c4e67f2e387 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 257.048500 8711.000000 5 264.075400 12874.000000 7 303.052300 681816.000000 356 303.202800 12902.000000 7 303.353500 15227.000000 8 304.056800 99768.000000 52 305.046300 8711.000000 5 465.098000 1910863.000000 999 465.305300 27718.000000 14 465.491900 30314.000000 16 465.761400 25342.000000 13 466.093300 446736.000000 234 467.110500 102842.000000 54 468.108000 12874.000000 7 524.189500 23488.000000 12 929.173300 8711.000000 5 //