MassBank Record: TY000092



 Amygdalin; LC-ESI-ITTOF; MS; [(M+NH3)+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: TY000092
RECORD_TITLE: Amygdalin; LC-ESI-ITTOF; MS; [(M+NH3)+H]+
DATE: 2016.01.19 (Created 2008.12.13, modified 2011.05.06)
AUTHORS: Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Amygdalin CH$NAME: Benzeneacetonitrile, alpha-[(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]-, (alphaR)- CH$NAME: Benzeneacetonitrile, alpha-[(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]-, (R)- CH$NAME: (-)-Amygdalin CH$NAME: (R)-Amygdalin CH$NAME: Amygdaloside CH$NAME: Amygdaloside (disaccharide) CH$NAME: D-Amygdalin CH$NAME: Mandelonitrile-beta-gentiobioside CH$NAME: NSC 15780 CH$COMPOUND_CLASS: Natural Product; Cyanogenic glycoside CH$FORMULA: C20H27NO11 CH$EXACT_MASS: 457.15841 CH$SMILES: N#CC(c(c3)cccc3)OC(O1)C(O)C(O)C(O)C(COC(O2)C(O)C(O)C(O)C(CO)2)1 CH$IUPAC: InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11+,12+,13+,14+,15-,16-,17+,18+,19+,20+/m0/s1 CH$LINK: CAS 29883-15-6 CH$LINK: NIKKAJI J21.549J CH$LINK: PUBCHEM CID:34751 CID:656516
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$CHROMATOGRAPHY: RETENTION_TIME 507.000 AC$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN
MS$FOCUSED_ION: ION_TYPE [(M+NH3)+H]+
PK$SPLASH: splash10-004i-0000900000-83c663aef3308d0e8547 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 475.1901 233614785 999 476.1919 54521533 233 //