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MassBank Record: TY000236

Hispidulin acetate; LC-ESI-ITTOF; MS2; [M-C2H3O]-

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

ACCESSION: TY000236
RECORD_TITLE: Hispidulin acetate; LC-ESI-ITTOF; MS2; [M-C2H3O]-
DATE: 2016.01.19 (Created 2010.10.15, modified 2013.08.28)
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 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 21.615383 min
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: BASE_PEAK 326.045400
MS$FOCUSED_ION: PRECURSOR_M/Z 383.075900
MS$FOCUSED_ION: PRECURSOR_TYPE [M-C2H3O]-

PK$SPLASH: splash10-004l-0019000000-9e107bf2e008517618e6
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  255.025900 69481.000000 14
  283.024700 1129234.000000 223
  284.027900 321208.000000 63
  285.032900 38369.000000 8
  297.082100 57182.000000 11
  325.923900 42435.000000 8
  326.045400 5068595.000000 999
  326.201600 71836.000000 14
  326.357800 132137.000000 26
  326.600900 61782.000000 12
  326.826700 32191.000000 6
  327.052600 1306901.000000 258
  327.348100 29901.000000 6
  328.043900 145111.000000 29
  341.067700 3200945.000000 631
  341.227400 47498.000000 9
  341.387200 65041.000000 13
  341.635800 44854.000000 9
  342.062200 711648.000000 140
  343.076000 98478.000000 19
//

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