ACCESSION: MSBNK-Univ_Toyama-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
CH$LINK: INCHIKEY VYHHSBHXZVSILO-UHFFFAOYSA-N

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$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT 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
//