MassBank Record: TY000089



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

ACCESSION: TY000089
RECORD_TITLE: Nodakenin; LC-ESI-ITTOF; MS; [M+H]+
DATE: 2016.01.19 (Created 2008.12.13, modified 2011.05.06)
AUTHORS: Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Nodakenin CH$NAME: 7H-Furo[3,2-g][1]benzopyran-7-one, 2-[1-(beta-D-glucopyranosyloxy)-1-methylethyl]-2,3-dihydro-, (2R)- CH$NAME: 7H-Furo[3,2-g][1]benzopyran-7-one, 2-[1-(beta-D-glucopyranosyloxy)-1-methylethyl]-2,3-dihydro-, (R)- CH$NAME: (+)-Marmesinin CH$NAME: Nodakenetin, beta-D-glucopyranoside CH$COMPOUND_CLASS: Natural Product; Coumarin CH$FORMULA: C20H24O9 CH$EXACT_MASS: 408.14203 CH$SMILES: OCC(O1)C(O)C(O)C(O)C1OC(C)(C)C(C2)Oc(c3)c(cc(C=4)c(OC(=O)C4)3)2 CH$IUPAC: InChI=1S/C20H24O9/c1-20(2,29-19-18(25)17(24)16(23)13(8-21)28-19)14-6-10-5-9-3-4-15(22)27-11(9)7-12(10)26-14/h3-5,7,13-14,16-19,21,23-25H,6,8H2,1-2H3/t13-,14-,16-,17+,18-,19+/m1/s1 CH$LINK: CAS 495-31-8 CH$LINK: NIKKAJI J10.620H CH$LINK: PUBCHEM CID:73191
AC$INSTRUMENT: Shimadzu LC20A-IT-TOFMS 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 AC$MASS_SPECTROMETRY: SCANNING_RANGE 100-1500 AC$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 706.500 AC$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN
MS$FOCUSED_ION: ION_TYPE [M+H]+
PK$SPLASH: splash10-0a4i-0010900000-eaa455758439b6d90228 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 247.0959 70911254 271 409.1490 261597990 999 410.1519 64795650 247 426.1747 67786271 259 427.1746 14613188 56 //