ACCESSION: MSBNK-Univ_Toyama-TY000234
RECORD_TITLE: Hispidulin acetate; LC-ESI-ITTOF; MS; [(M-C2H2O)-H]-
DATE: 2016.01.19 (Created 2010.10.15, modified 2011.05.06)
AUTHORS: Toshimitsu HAYASHI, Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Hispidulin acetate
CH$NAME: 5,7-Bis(acetyloxy)-2-[4-(acetyloxy)phenyl]-6-methoxy-4H-1-benzopyran-4-one
CH$NAME: 4',5,7-Trihydroxy-6-methoxy-flavone triacetate
CH$NAME: Dinatin triacetate
CH$NAME: Hispidulin triacetate
CH$COMPOUND_CLASS: Natural Product; Flavonoid
CH$FORMULA: C₂₂H₁₈O₉
CH$EXACT_MASS: 426.09508
CH$SMILES: CC(=O)Oc(c3)ccc(c3)C(=C2)Oc(c1)c(C(=O)2)c(OC(C)=O)c(OC)c(OC(C)=O)1
CH$IUPAC: InChI=1S/C22H18O9/c1-11(23)28-15-7-5-14(6-8-15)17-9-16(26)20-18(31-17)10-19(29-12(2)24)21(27-4)22(20)30-13(3)25/h5-10H,1-4H3
CH$LINK: CAS 1178-23-0
CH$LINK: INCHIKEY HIOZFEXHRPPNDN-UHFFFAOYSA-N

AC$INSTRUMENT: LCMS-IT-TOF
AC$INSTRUMENT_TYPE: LC-ESI-ITTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$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 21.639117 min
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: BASE_PEAK 383.069500

PK$SPLASH: splash10-001i-0009000000-08795c5c5156585960cd
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  283.024700 364799.000000 16
  326.045400 1911360.000000 82
  327.052600 359136.000000 15
  341.067700 5920860.000000 254
  341.227400 147415.000000 6
  341.653600 99027.000000 4
  342.062200 755900.000000 32
  343.058200 129469.000000 6
  355.050800 176673.000000 8
  357.045400 90024.000000 4
  363.044300 106904.000000 5
  383.069500 23320996.000000 999
  383.257600 403832.000000 17
  383.426900 547225.000000 23
  383.690400 304201.000000 13
  384.085800 5693231.000000 244
  384.424900 154917.000000 7
  385.084600 1069730.000000 46
  415.044900 125284.000000 5
  425.089500 499917.000000 21
  441.047300 169980.000000 7
  457.073000 129469.000000 6
  465.079100 176673.000000 8
  467.070700 167671.000000 7
  468.068100 190236.000000 8
  789.135100 169980.000000 7
//