MassBank Record: TY000202



 Nodakenin; LC-ESI-ITTOF; MS; [(M+CH3COOH)-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: TY000202
RECORD_TITLE: Nodakenin; LC-ESI-ITTOF; MS; [(M+CH3COOH)-H]-
DATE: 2016.01.19 (Created 2010.10.14, modified 2011.05.06)
AUTHORS: Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Nodakenin CH$NAME: (2R)-2-[1-(beta-D-Glucopyranosyloxy)-1-methylethyl]-2,3-dihydro-7H-furo[3,2-g][1]benzopyran-7-one CH$NAME: (R)-2-[1-(beta-D-Glucopyranosyloxy)-1-methylethyl]-2,3-dihydro-7H-furo[3,2-g][1]benzopyran-7-one CH$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$LINK: CAS 495-31-8
AC$INSTRUMENT: LCMS-IT-TOF AC$INSTRUMENT_TYPE: LC-ESI-ITTOF AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE -3.50 kV AC$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$CHROMATOGRAPHY: RETENTION_TIME 11.930783 min AC$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN
MS$FOCUSED_ION: BASE_PEAK 467.162600
PK$SPLASH: splash10-014i-0000900010-4e8ead73a476905a6f44 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 227.075100 3641698.000000 65 228.075300 314133.000000 6 245.084700 418323.000000 7 407.144700 9288557.000000 165 407.493800 241078.000000 4 408.134200 1599620.000000 28 409.144300 314133.000000 6 443.117400 565779.000000 10 453.146000 359401.000000 6 467.162600 56205152.000000 999 467.349600 1031890.000000 18 467.536600 1371716.000000 24 467.827500 590781.000000 11 468.160100 16039652.000000 285 469.158600 3632566.000000 65 470.137400 2379084.000000 42 471.138100 520511.000000 9 521.122000 4065324.000000 72 522.131600 1344977.000000 24 523.120200 260778.000000 5 815.272600 7431810.000000 132 816.288100 3198550.000000 57 817.276900 1183868.000000 21 875.304200 3071964.000000 55 876.299600 1851267.000000 33 877.295500 305001.000000 5 //