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MassBank Record: TY000235

Hispidulin acetate; LC-ESI-ITTOF; MS2; [M+H]+

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

ACCESSION: TY000235
RECORD_TITLE: Hispidulin acetate; LC-ESI-ITTOF; MS2; [M+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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$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 21.930317 min
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: BASE_PEAK 385.091400
MS$FOCUSED_ION: PRECURSOR_M/Z 427.099200

PK$SPLASH: splash10-000l-0009000000-b24101b8b2b1831f5a8e
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  286.045300 205409.000000 25
  301.076300 1528834.000000 186
  301.376600 50313.000000 6
  343.082300 7572504.000000 920
  343.242600 116460.000000 14
  343.456200 133629.000000 16
  343.652200 97410.000000 12
  343.848100 65272.000000 8
  344.079800 600840.000000 73
  385.091400 8221842.000000 999
  385.487500 163374.000000 20
  385.695100 141805.000000 17
  386.091500 1550516.000000 188
  393.414400 40985.000000 5
//

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