ACCESSION: MSBNK-RIKEN_NPDepo-NGA00910
RECORD_TITLE: Amygdalin; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-0a4j-0080900000-8246c8e0c96668b84383
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  295.3 2.91 2
  295.4 4.51 4
  295.5 7.72 7
  295.6 13.76 13
  295.7 25.1 25
  295.8 43.68 43
  295.9 67.31 67
  296.0 88.85 88
  296.1 100.0 99
  296.2 95.22 95
  296.3 74.09 74
  296.4 43.32 43
  296.5 15.13 15
  296.6 1.33 1
  457.3 0.72 0
  457.4 2.5 2
  457.5 6.24 6
  457.6 13.23 13
  457.7 25.8 25
  457.8 45.61 45
  457.9 68.41 68
  458.0 84.7 84
  458.1 89.63 89
  458.2 87.81 87
  458.3 83.18 83
  458.4 70.69 70
  458.5 46.19 46
  458.6 18.09 18
  458.7 1.36 1
//