ACCESSION: MSBNK-Univ_Toyama-TY000255
RECORD_TITLE: Scutellarein tetraacetate; LC-ESI-ITTOF; MS; [M+H]+
DATE: 2016.01.19 (Created 2010.10.26, modified 2011.05.06)
AUTHORS: Toshimitsu HAYASHI, Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Scutellarein tetraacetate
CH$NAME: 5,6,7-Tris(acetyloxy)-2-[4-(acetyloxy)phenyl]-4H-1-benzopyran-4-one
CH$NAME: 4',5,6,7-Tetrahydroxy-flavone tetraacetate
CH$COMPOUND_CLASS: Natural Product; Flavonoid
CH$FORMULA: C₂₃H₁₈O₁₀
CH$EXACT_MASS: 454.09000
CH$SMILES: CC(=O)Oc(c3)ccc(c3)C(=C2)Oc(c1)c(C(=O)2)c(OC(C)=O)c(OC(C)=O)c(OC(C)=O)1
CH$IUPAC: InChI=1S/C23H18O10/c1-11(24)29-16-7-5-15(6-8-16)18-9-17(28)21-19(33-18)10-20(30-12(2)25)22(31-13(3)26)23(21)32-14(4)27/h5-10H,1-4H3
CH$LINK: CAS 1180-46-7
CH$LINK: INCHIKEY SRVJEQWEVJCHCF-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID70152000

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 21.493333 min
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: BASE_PEAK 455.098300

PK$SPLASH: splash10-0a4i-0011900000-97c7c697c7b362d1903a
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  251.545400 7006.000000 4
  287.056300 442262.000000 232
  287.626400 7006.000000 4
  288.050400 56395.000000 30
  289.046100 13419.000000 7
  329.064400 171732.000000 90
  329.866700 7006.000000 4
  330.058800 19880.000000 10
  330.582700 7006.000000 4
  371.083700 389292.000000 204
  371.639200 12825.000000 7
  371.861600 7006.000000 4
  372.084000 68972.000000 36
  373.085700 16792.000000 9
  413.084100 935337.000000 490
  413.279400 16792.000000 9
  413.494300 13419.000000 7
  413.689800 18050.000000 9
  414.100400 177246.000000 93
  415.098300 26513.000000 14
  455.098300 1905248.000000 999
  455.282900 26216.000000 14
  455.529000 30627.000000 16
  455.754600 25769.000000 14
  456.103400 513213.000000 269
  456.514000 7006.000000 4
  456.781000 7006.000000 4
  457.109600 92041.000000 48
  477.067800 62856.000000 33
  478.054800 13419.000000 7
  493.046800 62570.000000 33
  494.071600 19831.000000 10
  565.796000 7006.000000 4
  569.574000 7006.000000 4
  642.526900 7006.000000 4
  794.690200 7006.000000 4
  909.182000 37320.000000 20
  910.196500 19831.000000 10
  931.162200 13419.000000 7
  939.921700 7006.000000 4
  1020.449000 7006.000000 4
  1029.741200 7006.000000 4
  1286.429300 7006.000000 4
  1433.629800 7006.000000 4
  1734.374400 7006.000000 4
  1765.247200 7006.000000 4
//