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MassBank Record: TY000129

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

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

ACCESSION: TY000129
RECORD_TITLE: Diosmetin; LC-ESI-ITTOF; MS; [M+H]+
DATE: 2016.01.19 (Created 2010.07.16, modified 2011.05.06)
AUTHORS: Toshimitsu HAYASHI, Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Diosmetin
CH$NAME: 5,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one
CH$NAME: 3',5,7-Trihydroxy-4'-methoxy-flavone
CH$NAME: 3',5,7-Trihydroxy-4'-methoxyflavone
CH$NAME: 4'-Methylluteolin
CH$NAME: 5,7,3'-Trihydroxy-4'-methoxyflavone
CH$NAME: Diosmetine
CH$NAME: Diosmetol
CH$NAME: Luteolin 4'-methyl ether
CH$NAME: Pillon
CH$COMPOUND_CLASS: Natural Product; Flavonoid
CH$FORMULA: C16H12O6
CH$EXACT_MASS: 300.06339
CH$SMILES: COc(c3)c(O)cc(c3)C(=C1)Oc(c2)c(c(O)cc(O)2)C(=O)1
CH$IUPAC: InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3
CH$LINK: CAS 520-34-3
CH$LINK: INCHIKEY MBNGWHIJMBWFHU-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID80199966

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 15.526667 min
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: BASE_PEAK 301.076300

PK$SPLASH: splash10-0udi-0019000000-f4723b1d395f7338901a
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  229.056900 55373.000000 4
  258.047900 588431.000000 40
  286.045300 1540079.000000 105
  287.053900 193538.000000 13
  301.076300 14599791.000000 999
  301.226400 234315.000000 16
  301.376600 315646.000000 22
  301.593500 198053.000000 14
  301.827100 120057.000000 8
  302.077600 2682920.000000 184
  302.395000 81345.000000 6
  303.080600 335004.000000 23
  621.204200 52923.000000 4
  733.164700 96150.000000 7
  770.152100 248573.000000 17
  770.632200 170635.000000 12
  771.139100 84285.000000 6
  920.165600 129858.000000 9
  920.661300 156319.000000 11
//

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