ACCESSION: MSBNK-Univ_Toyama-TY000211
RECORD_TITLE: Cirsiliol; LC-ESI-ITTOF; MS; [M-H]-
DATE: 2016.01.19 (Created 2010.10.15, modified 2011.05.06)
AUTHORS: Toshimitsu HAYASHI, Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Cirsiliol
CH$NAME: 2-(3,4-Dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-4H-1-benzopyran-4-one
CH$NAME: 3',4',5-Trihydroxy-6,7-dimethoxy-flavone
CH$NAME: 5,3',4'-Trihydroxy-6,7-dimethoxyflavone
CH$NAME: 6,7-Dimethoxy-5,3',4'-trihydroxyflavone
CH$NAME: 6-Hydroxyluteolin-6,7-dimethyl ether
CH$NAME: 6-Methoxyluteolin 7-methyl ether
CH$COMPOUND_CLASS: Natural Product; Flavonoid
CH$FORMULA: C₁₇H₁₄O₇
CH$EXACT_MASS: 330.07395
CH$SMILES: COc(c1)c(OC)c(O)c(C(=O)3)c1OC(=C3)c(c2)cc(O)c(O)c2
CH$IUPAC: InChI=1S/C17H14O7/c1-22-14-7-13-15(16(21)17(14)23-2)11(20)6-12(24-13)8-3-4-9(18)10(19)5-8/h3-7,18-19,21H,1-2H3
CH$LINK: CAS 34334-69-5
CH$LINK: INCHIKEY IMEYGBIXGJLUIS-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID60187907

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 18.464117 min
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: BASE_PEAK 329.065600

PK$SPLASH: splash10-056r-0009105000-cde208d24f6729ce75b8
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  285.028200 15018.000000 6
  299.018000 149754.000000 58
  300.015900 22528.000000 9
  313.036900 30778.000000 12
  314.040800 248112.000000 97
  315.046300 30114.000000 12
  329.065600 2562634.000000 999
  329.239900 34105.000000 13
  329.379400 53138.000000 21
  329.606200 36892.000000 14
  330.077400 471725.000000 184
  331.073300 88566.000000 35
  392.066200 163840.000000 64
  393.075300 34105.000000 13
  443.056800 509007.000000 198
  444.068700 87042.000000 34
  659.127900 1429340.000000 557
  659.646100 38159.000000 15
  659.917600 15018.000000 6
  660.139800 599512.000000 234
  661.152400 106982.000000 42
  662.141100 22195.000000 9
  681.117200 31300.000000 12
  723.126000 18939.000000 7
  750.329200 15018.000000 6
  1113.159000 22528.000000 9
  1205.040300 15018.000000 6
  1339.771500 22937.000000 9
  1555.596600 15018.000000 6
//