ACCESSION: MSBNK-Univ_Toyama-TY000191
RECORD_TITLE: Cirsimarin; LC-ESI-ITTOF; MS2; [M+H]+
DATE: 2016.01.19 (Created 2010.10.14, modified 2011.05.06)
AUTHORS: Toshimitsu HAYASHI, Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Cirsimarin
CH$NAME: 2-[4-(beta-D-Glucopyranosyloxy)phenyl]-5-hydroxy-6,7-dimethoxy-4H-1-benzopyran-4-one
CH$NAME: 5,4'-Dihydroxy-6,7-dimethoxyflavone 4'-O-beta-D-glucoside
CH$NAME: Cirsimaretin
CH$NAME: Cirsimarine
CH$NAME: Cirsimaritin 4'-glucoside
CH$NAME: Cirsimartin
CH$NAME: Cirsitakaoside
CH$NAME: Cismaritin
CH$COMPOUND_CLASS: Natural Product; Flavonoid
CH$FORMULA: C₂₃H₂₄O₁₁
CH$EXACT_MASS: 476.13186
CH$SMILES: OCC(O1)C(O)C(O)C(O)C(Oc(c4)ccc(c4)C(=C3)Oc(c2)c(C(=O)3)c(O)c(OC)c(OC)2)1
CH$IUPAC: InChI=1S/C23H24O11/c1-30-15-8-14-17(19(27)22(15)31-2)12(25)7-13(33-14)10-3-5-11(6-4-10)32-23-21(29)20(28)18(26)16(9-24)34-23/h3-8,16,18,20-21,23-24,26-29H,9H2,1-2H3/t16-,18-,20+,21-,23-/m1/s1
CH$LINK: CAS 13020-19-4
CH$LINK: INCHIKEY RETJLKUBHXTIGH-FZFRBNDOSA-N
CH$LINK: COMPTOX DTXSID80926633

AC$INSTRUMENT: LCMS-IT-TOF
AC$INSTRUMENT_TYPE: LC-ESI-ITTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$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 14.385600 min
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: BASE_PEAK 315.076400
MS$FOCUSED_ION: PRECURSOR_M/Z 477.135500

PK$SPLASH: splash10-014i-0049000000-dbf203fb63569990b23f
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  169.072300 69674.000000 7
  181.060400 65094.000000 7
  226.042800 132481.000000 13
  227.069800 154318.000000 15
  254.051200 1528634.000000 153
  254.388300 48133.000000 5
  255.063100 600863.000000 60
  282.046400 3186105.000000 319
  282.401500 89070.000000 9
  283.047900 737875.000000 74
  299.047000 91264.000000 9
  300.061500 922036.000000 92
  300.228000 84815.000000 8
  301.061100 150206.000000 15
  315.076400 9981699.000000 999
  315.247000 142965.000000 14
  315.434700 179641.000000 18
  315.622500 182533.000000 18
  315.895700 83556.000000 8
  316.083600 2367499.000000 237
  316.374100 73011.000000 7
  460.312800 37198.000000 4
//