MassBank Record: TY000252



 Scoparin; LC-ESI-ITTOF; MS; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: TY000252
RECORD_TITLE: Scoparin; LC-ESI-ITTOF; MS; [M+H]+
DATE: 2016.01.19 (Created 2010.10.26, modified 2011.05.06)
AUTHORS: Toshimitsu HAYASHI, Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Scoparin CH$NAME: 8-beta-D-Glucopyranosyl-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one CH$NAME: 8-C-beta-D-Glucopyranosylchrysoeriol CH$NAME: Chrysoeriol 8-C-glucoside CH$NAME: Scoparine CH$NAME: Scoparoside CH$COMPOUND_CLASS: Natural Product; Flavonoid CH$FORMULA: C22H22O11 CH$EXACT_MASS: 462.11621 CH$SMILES: COc(c(O)4)cc(cc4)C(=C3)Oc(c2C(=O)3)c(c(O)cc(O)2)C(O1)C(O)C(O)C(O)C(CO)1 CH$IUPAC: InChI=1S/C22H22O11/c1-31-14-4-8(2-3-9(14)24)13-6-12(27)16-10(25)5-11(26)17(21(16)32-13)22-20(30)19(29)18(28)15(7-23)33-22/h2-6,15,18-20,22-26,28-30H,7H2,1H3/t15-,18-,19+,20-,22+/m1/s1 CH$LINK: CAS 301-16-6
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 10.876667 min AC$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN
MS$FOCUSED_ION: BASE_PEAK 463.128800
PK$SPLASH: splash10-03di-0000900000-7e5663b4ef5c830cab43 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 313.068800 21514.000000 9 314.072800 21514.000000 9 328.054000 18827.000000 8 343.086900 127579.000000 56 344.084500 16335.000000 7 373.085700 18507.000000 8 397.089300 13559.000000 6 427.107700 53052.000000 23 445.108300 79138.000000 35 446.122600 16016.000000 7 463.128800 2279926.000000 999 463.315000 34767.000000 15 463.542500 38502.000000 17 463.770100 29261.000000 13 464.122000 609423.000000 267 464.536200 13559.000000 6 465.116300 133501.000000 58 466.132400 21230.000000 9 //