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MassBank Record: TY000219

Isoquercitrin; LC-ESI-ITTOF; MS; [M-H]-

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

ACCESSION: TY000219
RECORD_TITLE: Isoquercitrin; LC-ESI-ITTOF; MS; [M-H]-
DATE: 2016.01.19 (Created 2010.10.15, modified 2011.05.06)
AUTHORS: Toshimitsu HAYASHI, Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Isoquercitrin
CH$NAME: 2-(3,4-Dihydroxyphenyl)-3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-H-1-benzopyran-4-one
CH$NAME: Hirsutrin
CH$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$NAME: Quercetin 3-D-glucoside
CH$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$IUPAC: InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18+,21-/m0/s1
CH$LINK: CAS 482-35-9
CH$LINK: INCHIKEY OVSQVDMCBVZWGM-LVWULRLVSA-N

AC$INSTRUMENT: LCMS-IT-TOF
AC$INSTRUMENT_TYPE: LC-ESI-ITTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE -3.50 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 10.855783 min
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: BASE_PEAK 463.091700

PK$SPLASH: splash10-03di-0000910001-75885c3ce38237823f07
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  301.037200 709025.000000 23
  461.067400 138388.000000 4
  463.091700 30810247.000000 999
  463.277900 563301.000000 18
  463.464000 693937.000000 23
  463.733000 462278.000000 15
  464.084900 7837003.000000 254
  464.478300 212530.000000 7
  464.726800 252283.000000 8
  465.099800 1773697.000000 58
  466.095100 315794.000000 10
  526.082900 1273956.000000 41
  527.097200 489600.000000 16
  577.073500 3469554.000000 112
  578.066600 953568.000000 31
  579.083600 204520.000000 7
  927.189000 5682420.000000 184
  928.184200 2576471.000000 84
  929.179800 655703.000000 21
  930.205300 175238.000000 6
  1809.009100 132264.000000 4
//

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