MassBank Record: TY000060



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

ACCESSION: TY000060
RECORD_TITLE: Gentiopicroside; LC-ESI-ITTOF; MS; [M+Na]+
DATE: 2016.01.19 (Created 2008.10.27, modified 2011.05.06)
AUTHORS: Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Gentiopicroside CH$NAME: 1H,3H-Pyrano[3,4-c]pyran-1-one, 5-ethenyl-6-(beta-D-glucopyranosyloxy)-5,6-dihydro-, (5R,6S)- CH$NAME: 1H,3H-Pyrano[3,4-c]pyran-1-one, 5-ethenyl-6-(beta-D-glucopyranosyloxy)-5,6-dihydro-, (5R-trans)- CH$NAME: Gentiopicrin CH$NAME: NSC 606402 CH$COMPOUND_CLASS: Natural Product; Secoiridoid CH$FORMULA: C16H20O9 CH$EXACT_MASS: 356.11073 CH$SMILES: OCC(C(O)1)OC([H])(OC(O3)C(C=C)C(=C2)C(=C3)C(=O)OC2)C(O)C(O)1 CH$IUPAC: InChI=1S/C16H20O9/c1-2-7-8-3-4-22-14(21)9(8)6-23-15(7)25-16-13(20)12(19)11(18)10(5-17)24-16/h2-3,6-7,10-13,15-20H,1,4-5H2/t7-,10-,11-,12+,13-,15+,16+/m1/s1 CH$LINK: CAS 20831-76-9 CH$LINK: NIKKAJI J40.726G CH$LINK: PUBCHEM CID:11969636
AC$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$MASS_SPECTROMETRY: SCANNING_RANGE 100-2000 AC$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 524.501 AC$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN
MS$FOCUSED_ION: ION_TYPE [M+Na]+
PK$SPLASH: splash10-004i-0009000100-fa85b0e756e4ad677c03 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 379.1006 664511 999 380.0969 114374 172 735.2050 116707 175 //