ACCESSION: MSBNK-RIKEN_NPDepo-NGA00909
RECORD_TITLE: Amygdalin; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$SPLASH: splash10-0a4i-0010900000-327d2274f08061e379eb
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  295.4 0.63 0
  295.5 1.96 1
  295.6 4.51 4
  295.7 7.93 7
  295.8 11.4 11
  295.9 14.38 14
  296.0 16.75 16
  296.1 17.96 17
  296.2 16.84 16
  296.3 12.74 12
  296.4 6.98 6
  296.5 2.13 2
  457.2 1.27 1
  457.3 2.72 2
  457.4 5.03 5
  457.5 9.23 9
  457.6 16.77 16
  457.7 28.96 28
  457.8 44.99 44
  457.9 61.58 61
  458.0 75.62 75
  458.1 86.98 86
  458.2 96.47 96
  458.3 100.0 99
  458.4 89.02 88
  458.5 61.22 61
  458.6 27.71 27
  458.7 4.12 4
  458.8 0.0 0
//