ACCESSION: MSBNK-RIKEN_NPDepo-NGA00912
RECORD_TITLE: Amygdalin; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-0002-3950000000-a3297944626d7d52c8d9
PK$NUM_PEAK: 383
PK$PEAK: m/z int. rel.int.
  68.4 2.0 1
  68.5 3.74 3
  68.6 6.77 6
  68.7 9.97 9
  68.8 11.62 11
  68.9 11.0 10
  69.0 9.1 9
  69.1 7.25 7
  69.2 5.65 5
  69.3 3.88 3
  84.4 2.43 2
  84.5 4.59 4
  84.6 8.94 8
  84.7 14.99 14
  84.8 20.97 20
  84.9 25.53 25
  85.0 28.66 28
  85.1 29.77 29
  85.2 26.77 26
  85.3 18.88 18
  85.4 9.21 9
  85.5 2.37 2
  90.8 3.58 3
  90.9 5.28 5
  91.0 7.19 7
  91.1 7.99 7
  91.2 6.62 6
  91.3 3.75 3
  96.8 2.84 2
  96.9 4.02 4
  97.0 5.25 5
  97.1 5.91 5
  97.2 5.49 5
  97.3 4.15 4
  98.6 1.48 1
  98.7 3.2 3
  98.8 5.57 5
  98.9 7.23 7
  99.0 6.87 6
  99.1 4.69 4
  102.6 1.77 1
  102.7 3.03 3
  102.8 4.6 4
  102.9 5.67 5
  103.0 5.55 5
  103.1 4.45 4
  108.8 2.66 2
  108.9 4.95 4
  109.0 8.04 8
  109.1 9.49 9
  109.2 7.65 7
  109.3 3.87 3
  126.6 2.94 2
  126.7 4.11 4
  126.8 5.82 5
  126.9 7.6 7
  127.0 8.36 8
  127.1 7.52 7
  127.2 5.66 5
  127.3 3.81 3
  133.7 6.37 6
  133.8 7.94 7
  133.9 10.72 10
  134.0 13.7 13
  134.1 15.12 15
  134.2 13.64 13
  134.3 9.62 9
  134.4 5.05 5
  134.5 1.9 1
  144.6 3.27 3
  144.7 7.28 7
  144.8 11.15 11
  144.9 12.06 12
  145.0 9.55 9
  145.1 5.8 5
  157.3 3.43 3
  157.4 5.73 5
  157.5 8.74 8
  157.6 14.73 14
  157.7 25.55 25
  157.8 39.11 39
  157.9 49.4 49
  158.0 51.69 51
  158.1 46.23 46
  158.2 36.41 36
  158.3 25.2 25
  158.4 14.46 14
  158.5 5.89 5
  158.6 1.14 1
  159.3 1.13 1
  159.4 2.5 2
  159.5 5.03 5
  159.6 7.86 7
  159.7 10.01 9
  159.8 11.43 11
  159.9 12.4 12
  160.0 12.28 12
  160.1 10.17 10
  160.2 6.57 6
  160.3 3.23 3
  161.5 2.12 2
  161.6 3.4 3
  161.7 4.63 4
  161.8 5.4 5
  161.9 5.52 5
  162.0 5.09 5
  162.1 4.5 4
  162.2 3.98 3
  162.3 3.3 3
  162.4 2.28 2
  162.5 1.28 1
  162.6 0.79 0
  162.7 0.83 0
  162.8 1.01 1
  162.9 1.05 1
  163.0 0.97 0
  163.1 0.89 0
  163.2 0.89 0
  163.3 0.98 0
  163.4 1.09 1
  163.5 1.12 1
  163.6 1.06 1
  163.7 1.0 0
  163.8 1.0 0
  163.9 1.04 1
  164.0 1.08 1
  164.1 1.07 1
  164.2 1.03 1
  164.3 0.96 0
  164.4 0.91 0
  164.5 0.94 0
  164.6 1.04 1
  164.7 1.1 1
  164.8 1.07 1
  164.9 0.96 0
  165.0 0.88 0
  165.1 0.89 0
  165.2 0.99 0
  165.3 1.1 1
  165.4 1.14 1
  165.5 1.07 1
  165.6 0.95 0
  165.7 0.87 0
  165.8 0.9 0
  165.9 1.0 0
  166.0 1.11 1
  166.1 1.12 1
  166.2 1.05 1
  166.3 0.96 0
  166.4 0.92 0
  166.5 0.96 0
  166.6 1.02 1
  166.7 1.04 1
  166.8 0.99 0
  166.9 0.91 0
  167.0 0.89 0
  167.1 0.95 0
  167.2 1.07 1
  167.3 1.12 1
  167.4 1.07 1
  167.5 0.95 0
  167.6 0.87 0
  167.7 0.92 0
  167.8 1.09 1
  167.9 1.27 1
  168.0 1.3 1
  168.1 1.15 1
  168.2 0.94 0
  168.3 0.84 0
  168.4 0.87 0
  168.5 0.96 0
  168.6 1.04 1
  168.7 1.24 1
  168.8 1.71 1
  168.9 2.27 2
  169.0 2.47 2
  169.1 2.1 2
  169.2 1.48 1
  169.3 1.05 1
  169.4 0.91 0
  169.5 0.91 0
  169.6 0.98 0
  169.7 1.11 1
  169.8 1.26 1
  169.9 1.33 1
  170.0 1.24 1
  170.1 1.05 1
  170.2 0.91 0
  170.3 0.91 0
  170.4 1.03 1
  170.5 1.16 1
  170.6 1.22 1
  170.7 1.2 1
  170.8 1.13 1
  170.9 1.08 1
  171.0 1.1 1
  171.1 1.15 1
  171.2 1.17 1
  171.3 1.16 1
  171.4 1.1 1
  171.5 0.99 0
  171.6 0.91 0
  171.7 1.11 1
  171.8 1.82 1
  171.9 2.77 2
  172.0 3.25 3
  172.1 2.83 2
  172.2 1.86 1
  172.3 1.1 1
  172.4 0.88 0
  172.5 0.99 0
  172.6 1.22 1
  172.7 1.71 1
  172.8 2.51 2
  172.9 3.21 3
  173.0 3.21 3
  173.1 2.46 2
  173.2 1.49 1
  173.3 0.87 0
  173.4 0.75 0
  173.5 0.89 0
  173.6 1.06 1
  173.7 1.14 1
  173.8 1.1 1
  173.9 1.01 1
  174.0 0.95 0
  174.1 0.98 0
  174.2 1.06 1
  174.3 1.13 1
  174.4 1.12 1
  174.5 1.03 1
  174.6 0.94 0
  174.7 0.91 0
  174.8 0.94 0
  174.9 0.98 0
  175.0 1.01 1
  175.1 1.03 1
  175.2 1.01 1
  175.3 0.99 0
  175.4 1.18 1
  175.5 1.88 1
  175.6 3.1 3
  175.7 4.25 4
  175.8 4.52 4
  175.9 3.72 3
  176.0 2.43 2
  176.1 1.47 1
  176.2 1.11 1
  176.3 1.07 1
  176.4 1.04 1
  176.5 0.95 0
  176.6 0.89 0
  176.7 0.92 0
  176.8 1.03 1
  176.9 1.1 1
  177.0 1.08 1
  177.1 1.01 1
  177.2 0.95 0
  177.3 0.98 0
  177.4 1.08 1
  177.5 1.21 1
  177.6 1.27 1
  177.7 1.18 1
  177.8 1.0 0
  177.9 0.91 0
  178.0 1.01 1
  178.1 1.18 1
  178.2 1.23 1
  178.3 1.12 1
  178.4 0.96 0
  178.5 0.88 0
  178.6 0.91 0
  178.7 1.02 1
  178.8 1.1 1
  178.9 1.08 1
  179.0 0.97 0
  179.1 0.87 0
  179.2 0.87 0
  179.3 0.99 0
  179.4 1.13 1
  179.5 1.15 1
  179.6 1.05 1
  179.7 0.91 0
  179.8 0.87 0
  179.9 0.94 0
  180.0 1.06 1
  180.1 1.13 1
  180.2 1.1 1
  180.3 1.01 1
  180.4 0.93 0
  180.5 0.92 0
  180.6 0.99 0
  180.7 1.07 1
  180.8 1.09 1
  180.9 1.02 1
  181.0 0.91 0
  181.1 0.87 0
  181.2 0.94 0
  181.3 1.12 1
  181.4 1.33 1
  181.5 1.47 1
  181.6 1.44 1
  181.7 1.28 1
  181.8 1.11 1
  181.9 1.05 1
  182.0 1.07 1
  182.1 1.06 1
  182.2 0.98 0
  182.3 0.9 0
  182.4 0.89 0
  182.5 0.96 0
  182.6 1.04 1
  182.7 1.06 1
  182.8 1.0 0
  182.9 0.96 0
  183.0 1.03 1
  183.1 1.2 1
  183.2 1.33 1
  183.3 1.36 1
  183.4 1.26 1
  183.5 1.09 1
  183.6 0.95 0
  183.7 0.96 0
  183.8 1.18 1
  183.9 1.43 1
  184.0 1.48 1
  184.1 1.27 1
  184.2 1.0 0
  184.3 0.87 0
  184.4 0.93 0
  184.5 1.05 1
  184.6 1.1 1
  184.7 1.04 1
  184.8 0.95 0
  184.9 0.9 0
  185.0 0.94 0
  185.1 1.03 1
  185.2 1.14 1
  185.3 1.26 1
  185.4 1.43 1
  185.5 1.64 1
  185.6 1.85 1
  185.7 1.95 1
  185.8 1.88 1
  185.9 1.76 1
  186.0 2.06 2
  186.1 3.14 3
  186.2 4.52 4
  186.3 5.12 5
  186.4 4.4 4
  186.5 3.08 3
  186.6 2.42 2
  186.7 3.07 3
  186.8 4.4 4
  186.9 5.12 5
  187.0 4.45 4
  199.5 1.4 1
  199.6 2.87 2
  199.7 4.94 4
  199.8 7.17 7
  199.9 9.66 9
  200.0 12.3 12
  200.1 13.53 13
  200.2 11.57 11
  200.3 6.95 6
  200.4 2.51 2
  295.1 0.94 0
  295.2 2.42 2
  295.3 5.21 5
  295.4 10.16 10
  295.5 16.5 16
  295.6 22.95 22
  295.7 31.88 31
  295.8 48.92 48
  295.9 74.31 74
  296.0 96.2 96
  296.1 99.76 99
  296.2 83.03 82
  296.3 57.55 57
  296.4 34.58 34
  296.5 17.44 17
  296.6 6.79 6
  296.7 0.69 0
//