ACCESSION: MSBNK-Univ_Toyama-TY000256
RECORD_TITLE: Scutellarein tetraacetate; LC-ESI-ITTOF; MS2; [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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$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 21.607083 min
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: BASE_PEAK 371.083700
MS$FOCUSED_ION: PRECURSOR_M/Z 455.101900

PK$SPLASH: splash10-0229-0009400000-28abda93f6100c5ff039
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  287.056300 996586.000000 58
  329.064400 4097355.000000 239
  329.221300 103967.000000 6
  329.395700 98731.000000 6
  371.083700 17138813.000000 999
  371.250300 311197.000000 18
  371.417000 334997.000000 20
  371.657800 205824.000000 12
  372.084000 709968.000000 41
  372.362100 71943.000000 4
  395.062000 111079.000000 6
  413.084100 7526931.000000 439
  413.494300 146626.000000 9
  413.709300 108517.000000 6
  414.100400 2858822.000000 167
//