MassBank Record: NGA00911



 Amygdalin; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA00911
RECORD_TITLE: Amygdalin; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
COMMENT: Origin: Plant
COMMENT: Formula(Parent): C20H27NO11
COMMENT: Bottle Name:Amygdalin
COMMENT: PRIME Parent Name:Amygdalin
COMMENT: PRIME in-house No.:V0293, Glycosides, Nitriles

CH$NAME: Amygdaloside CH$NAME: Laenitrile CH$NAME: Mandelonitrile-beta-gentiobioside CH$NAME: Amygdalin CH$COMPOUND_CLASS: Carbohydrates CH$FORMULA: C20H27NO11 CH$EXACT_MASS: 457.43829000000005 CH$SMILES: N#CC(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 CH$IUPAC: InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10?,11-,12-,13-,14-,15+,16+,17-,18-,19-,20-/m1/s1 CH$LINK: CAS 29883-15-6 CH$LINK: PUBCHEM CID:570897 CH$LINK: INCHIKEY XUCIJNAGGSZNQT-SWRVSKMJSA-N
AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system AC$INSTRUMENT_TYPE: LC-ESI-QQQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0002-0090100000-04d43a561038ba6546d7 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 157.5 1.69 1 157.6 3.11 3 157.7 4.38 4 157.8 4.86 4 157.9 4.66 4 158.0 4.63 4 158.1 5.09 5 158.2 5.22 5 158.3 4.25 4 158.4 2.51 2 295.2 2.48 2 295.3 4.07 4 295.4 5.75 5 295.5 8.03 8 295.6 13.28 13 295.7 24.63 24 295.8 43.52 43 295.9 66.7 66 296.0 87.33 87 296.1 99.61 99 296.2 100.0 99 296.3 85.39 85 296.4 56.52 56 296.5 23.69 23 296.6 1.85 1 457.7 3.73 3 457.8 6.9 6 457.9 10.34 10 458.0 12.65 12 458.1 13.31 13 458.2 12.12 12 458.3 8.94 8 458.4 4.68 4 458.5 1.24 1 //