ACCESSION: MSBNK-Univ_Toyama-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
CH$LINK: INCHIKEY XUCIJNAGGSZNQT-JHSLDZJXSA-N
CH$LINK: COMPTOX DTXSID00897159

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$CHROMATOGRAPHY: RETENTION_TIME 507.000 sec
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT 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
//