ACCESSION: MSBNK-Univ_Toyama-TY000127
RECORD_TITLE: Cirsiliol; LC-ESI-ITTOF; MS; [M+H]+
DATE: 2016.01.19 (Created 2010.07.15, 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 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 17.301667 min
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: BASE_PEAK 331.087000

PK$SPLASH: splash10-001i-0009000000-9da63ebe1f2428a9f8c6
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  226.144000 627219.000000 8
  249.188600 330570.000000 4
  256.646300 944917.000000 13
  270.040700 1415247.000000 19
  275.181400 466110.000000 6
  298.050700 1149947.000000 15
  315.059300 833598.000000 11
  316.049400 2100751.000000 28
  331.087000 75242261.000000 999
  331.244400 981054.000000 13
  331.401800 2052113.000000 27
  331.646800 1069375.000000 14
  331.804300 524075.000000 7
  332.084400 19900832.000000 264
  332.417200 352007.000000 5
  333.083400 3713015.000000 49
  334.066200 819944.000000 11
  337.005800 412756.000000 5
  353.069800 7386240.000000 98
  353.846600 319612.000000 4
  354.063600 1449948.000000 19
  355.058800 1525875.000000 20
  369.027600 1653542.000000 22
  370.025100 1240786.000000 16
  394.083400 421888.000000 6
  506.312700 412756.000000 5
  570.318400 314133.000000 4
  622.307600 421888.000000 6
  680.594600 619134.000000 8
  683.154200 2671691.000000 35
  684.134100 1163388.000000 15
  713.421900 314133.000000 4
  838.491300 367487.000000 5
  1027.701200 367487.000000 5
  1408.146000 421888.000000 6
//