ACCESSION: MSBNK-RIKEN_NPDepo-NGA00911
RECORD_TITLE: Amygdalin; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
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$EXACT_MASS: 457.4383
CH$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$LINK: CHEMSPIDER 570897
CH$LINK: INCHIKEY XUCIJNAGGSZNQT-SWRVSKMJSA-N
CH$LINK: PUBCHEM CID:34751

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
//