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MassBank Record: TY000231

Diosmetin; LC-ESI-ITTOF; MS2; [M-H]-

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

ACCESSION: TY000231
RECORD_TITLE: Diosmetin; LC-ESI-ITTOF; MS2; [M-H]-
DATE: 2016.01.19 (Created 2010.10.15, modified 2011.05.06)
AUTHORS: Toshimitsu HAYASHI, Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Diosmetin
CH$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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$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 15.620417 min
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: BASE_PEAK 284.027900
MS$FOCUSED_ION: PRECURSOR_M/Z 299.055100

PK$SPLASH: splash10-001i-0090000000-ae5188debe4910fab9c6
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  283.930800 37098.000000 12
  284.027900 3040401.000000 999
  284.189900 52842.000000 17
  284.335700 72709.000000 24
  284.530200 33637.000000 11
  285.032900 430108.000000 141
  286.039700 74287.000000 24
//

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