ACCESSION: MSBNK-Univ_Toyama-TY000131
RECORD_TITLE: Embinin; LC-ESI-ITTOF; MS; [M+H]+
DATE: 2016.01.19 (Created 2010.07.16, modified 2011.05.06)
AUTHORS: Toshimitsu HAYASHI, Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Embinin
CH$NAME: 6-[2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one
CH$COMPOUND_CLASS: Natural Product; Flavonoid
CH$FORMULA: C₂₉H₃₄O₁₄
CH$EXACT_MASS: 606.19486
CH$SMILES: c(OC)(c(C(O5)C(C(C(C5CO)O)O)OC([H])(C(O)4)OC(C)C(O)C(O)4)1)cc(O2)c(C(=O)C=C2c(c3)ccc(OC)c3)c(O)1
CH$IUPAC: InChI=1S/C29H34O14/c1-11-21(32)24(35)26(37)29(40-11)43-28-25(36)22(33)18(10-30)42-27(28)20-16(39-3)9-17-19(23(20)34)14(31)8-15(41-17)12-4-6-13(38-2)7-5-12/h4-9,11,18,21-22,24-30,32-37H,10H2,1-3H3/t11-,18+,21-,22+,24+,25-,26+,27-,28+,29-/m0/s1
CH$LINK: CAS 52589-13-6
CH$LINK: INCHIKEY OXTGLFRGBDFBHI-ZXWKGARDSA-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 12.701667 min
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: BASE_PEAK 607.200800

PK$SPLASH: splash10-0a4i-0000109000-72a928417204edf7fd47
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  244.086600 206378.000000 3
  298.082500 260778.000000 4
  311.096100 1178300.000000 17
  312.080000 206378.000000 3
  337.110200 462546.000000 7
  341.109400 3460499.000000 50
  342.104100 462546.000000 7
  365.104500 1129467.000000 16
  377.099900 260778.000000 4
  395.112600 1340455.000000 19
  407.102500 788985.000000 11
  425.116200 1036412.000000 15
  426.107400 206378.000000 3
  443.135500 5054162.000000 73
  444.127300 722279.000000 10
  461.136600 3527985.000000 51
  462.148300 565691.000000 8
  589.197800 206378.000000 3
  607.200800 68870534.000000 999
  607.437700 927699.000000 13
  607.698200 1246921.000000 18
  607.958800 998360.000000 14
  608.195800 25310070.000000 367
  608.622400 556683.000000 8
  608.954400 310569.000000 5
  609.191600 5952339.000000 86
  610.211900 1634889.000000 24
//