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MassBank Record: TY000220

Isorhamnetin; LC-ESI-ITTOF; MS; [M+H]+

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

ACCESSION: TY000220
RECORD_TITLE: Isorhamnetin; 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$NAME: Isorhamnetin
CH$NAME: 3,5,7-Trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-H-1-benzopyran-4-one
CH$NAME: 3,4',5,7-Tetrahydroxy-3'-methoxy-flavone
CH$NAME: 3,4',5,7-Tetrahydroxy-3'-methoxyflavone
CH$NAME: 3'-Methoxyquercetin
CH$NAME: 3'-Methylquercetin
CH$NAME: 3'-O-Methylquercetin
CH$NAME: Isorhamnetol
CH$NAME: Quercetin 3'-methyl ether
CH$COMPOUND_CLASS: Natural Product; Flavonoid
CH$FORMULA: C16H12O7
CH$EXACT_MASS: 316.05830
CH$SMILES: COc(c(O)3)cc(cc3)C(O1)=C(O)C(=O)c(c(O)2)c(cc(O)c2)1
CH$IUPAC: InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3
CH$LINK: CAS 480-19-3
CH$LINK: INCHIKEY IZQSVPBOUDKVDZ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID10197379

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 17.035000 min
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: BASE_PEAK 317.073800

PK$SPLASH: splash10-014i-0009000000-55c10b8979cd708b57a6
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  245.033300 45205.000000 4
  273.048100 45205.000000 4
  285.038500 129291.000000 10
  287.053900 450729.000000 36
  288.064200 78841.000000 6
  301.059700 60807.000000 5
  302.044200 478948.000000 38
  303.047100 57238.000000 5
  315.040800 206536.000000 16
  316.047900 68252.000000 5
  317.073800 12507133.000000 999
  317.227800 171139.000000 14
  317.381900 234991.000000 19
  317.604500 128059.000000 10
  317.861400 76409.000000 6
  318.067000 2192237.000000 175
  319.079000 310424.000000 25
  337.039600 473928.000000 38
  338.028300 219357.000000 18
  339.053800 66808.000000 5
  487.080300 66808.000000 5
  631.111300 112669.000000 9
  686.044100 77821.000000 6
  1763.957300 43205.000000 3
//

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