MassBank Record: TY000159

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

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

ACCESSION: TY000159
RECORD_TITLE: Ponkanetin; 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$NAME: Ponkanetin
CH$NAME: 5,6,7,8-Tetramethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one
CH$NAME: 4',5,6,7,8-Pentamethoxy-flavone
CH$NAME: Tangeretin
CH$NAME: 4',5,6,7,8-Pentamethoxyflavone
CH$NAME: 5,6,7,8,4'-Pentamethoxyflavone
CH$NAME: Tangeritin
CH$COMPOUND_CLASS: Natural Product; Flavonoid
CH$FORMULA: C20H20O7
CH$EXACT_MASS: 372.1209000000000060026650317013263702392578125
CH$SMILES: COc(c3)ccc(c3)C(=C2)Oc(c(OC)1)c(C(=O)2)c(OC)c(OC)c(OC)1
CH$IUPAC: InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)14-10-13(21)15-16(23-2)18(24-3)20(26-5)19(25-4)17(15)27-14/h6-10H,1-5H3
CH$LINK: CAS 481-53-8
CH$LINK: COMPTOX DTXSID30197417
CH$LINK: INCHIKEY ULSUXBXHSYSGDT-UHFFFAOYSA-N

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 21.951667 min
AC$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN

MS$FOCUSED_ION: BASE_PEAK 373.135600

PK$SPLASH: splash10-00di-0009000000-c26bfa5c4632ef548967
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  312.096900 566737.000000 4
  325.063200 871738.000000 7
  328.067400 768505.000000 6
  329.077700 451801.000000 4
  343.082300 14090293.000000 111
  344.079800 2643817.000000 21
  358.105800 3983918.000000 31
  359.106700 536469.000000 4
  373.135600 126607023.000000 999
  373.302700 2111567.000000 17
  373.506900 2590462.000000 20
  373.711300 1757999.000000 14
  373.952800 571826.000000 5
  374.138600 26483335.000000 209
  375.124400 4713680.000000 37
  376.130200 635092.000000 5
  767.248000 929135.000000 7
//