MassBank Record: TY000176



 Acacetin diacetate; LC-ESI-ITTOF; MS; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: TY000176
RECORD_TITLE: Acacetin diacetate; LC-ESI-ITTOF; MS; [M+H]+
DATE: 2016.01.19 (Created 2010.10.14, modified 2011.05.06)
AUTHORS: Toshimitsu HAYASHI, Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Acacetin diacetate CH$NAME: 5,7-Bis(acetyloxy)-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one CH$NAME: 5,7-Dihydroxy-4'-methoxy-flavone diacetate CH$NAME: 5,7-Diacetoxy-4'-methoxyflavone CH$COMPOUND_CLASS: Natural Product; Flavonoid CH$FORMULA: C20H16O7 CH$EXACT_MASS: 368.08960 CH$SMILES: COc(c3)ccc(c3)C(=C2)Oc(c1)c(C(=O)2)c(OC(C)=O)cc(OC(C)=O)1 CH$IUPAC: InChI=1S/C20H16O7/c1-11(21)25-15-8-18(26-12(2)22)20-16(23)10-17(27-19(20)9-15)13-4-6-14(24-3)7-5-13/h4-10H,1-3H3 CH$LINK: CAS 5892-39-7
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 22.060000 min AC$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN
MS$FOCUSED_ION: BASE_PEAK 327.077600
PK$SPLASH: splash10-00or-0029000000-1dc24235f396efd6278d PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 242.050200 3357443.000000 57 243.052900 564290.000000 10 270.056500 1180552.000000 20 285.072400 32502522.000000 550 285.608000 346120.000000 6 286.079200 4699814.000000 80 287.071500 613123.000000 10 327.077600 58990857.000000 999 327.251400 1023964.000000 17 327.407900 1316110.000000 22 327.634000 855088.000000 14 327.860100 542267.000000 9 328.086400 7760696.000000 131 329.096700 1702854.000000 29 369.101500 58639399.000000 993 369.433900 1210252.000000 20 369.674000 716321.000000 12 370.099100 18328784.000000 310 370.672400 272215.000000 5 371.098100 2837854.000000 48 391.075100 504499.000000 9 407.045900 406833.000000 7 737.179300 986054.000000 17 759.179500 1701595.000000 29 760.159500 878299.000000 15 761.166700 352433.000000 6 775.149400 352433.000000 6 //