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MassBank Record: TY000240

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

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

ACCESSION: TY000240
RECORD_TITLE: Isofraxidin; LC-ESI-ITTOF; MS; [M+H]+
DATE: 2016.01.19 (Created 2010.10.22, modified 2011.05.06)
AUTHORS: Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Isofraxidin
CH$NAME: 7-Hydroxy-6,8-dimethoxy-2H-1-benzopyran-2-one
CH$NAME: 7-Hydroxy-6,8-dimethoxy-coumarin
CH$NAME: 6,8-Dimethoxy-umbelliferone
CH$NAME: 6,8-Dimethoxy-7-hydroxycoumarin
CH$NAME: Phytodolor
CH$COMPOUND_CLASS: Natural Product; Coumarin
CH$FORMULA: C11H10O5
CH$EXACT_MASS: 222.05282
CH$SMILES: COc(c1)c(O)c(OC)c(O2)c(C=CC(=O)2)1
CH$IUPAC: InChI=1S/C11H10O5/c1-14-7-5-6-3-4-8(12)16-10(6)11(15-2)9(7)13/h3-5,13H,1-2H3
CH$LINK: CAS 486-21-5
CH$LINK: INCHIKEY HOEVRHHMDJKUMZ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID70197557

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 11.835000 min
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: BASE_PEAK 223.062100

PK$SPLASH: splash10-00di-0090000000-e4fe33164f6a993a66a6
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  207.028300 165595.000000 12
  208.038900 665460.000000 47
  209.038000 92769.000000 7
  223.062100 14112803.000000 999
  223.191200 219278.000000 16
  223.363600 318983.000000 23
  223.507200 188130.000000 13
  223.694000 98953.000000 7
  224.067800 2095366.000000 148
  224.514000 70309.000000 5
  225.061500 254433.000000 18
  245.049600 534131.000000 38
  261.021500 129182.000000 9
  384.433200 73564.000000 5
  441.075900 335102.000000 24
  443.096400 480447.000000 34
  444.088100 146421.000000 10
  463.079700 70309.000000 5
  465.087700 571802.000000 40
  467.100100 92769.000000 7
  481.055700 164336.000000 12
  907.154600 153313.000000 11
//

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