ACCESSION: MSBNK-RIKEN_NPDepo-NGA02572
RECORD_TITLE: Cinchonidine; 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: SubCategory_DNP: Alkaloids derived from anthranilic acid, Quinoline alkaloids

CH$NAME: Cinchonidine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₁₉H₂₂N₂O
CH$EXACT_MASS: 294.4
CH$SMILES: C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](C3=CC=NC4=CC=CC=C34)O
CH$IUPAC: InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19+/m0/s1
CH$LINK: CAS 485-71-2
CH$LINK: CHEMSPIDER 91930
CH$LINK: INCHIKEY KMPWYEUPVWOPIM-KODHJQJWSA-N
CH$LINK: PUBCHEM CID:101744

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$SPLASH: splash10-0002-4890000000-c6fedb373d28315f1910
PK$NUM_PEAK: 166
PK$PEAK: m/z int. rel.int.
  66.6 1.63 1
  66.7 3.22 3
  66.8 4.88 4
  66.9 5.97 5
  67.0 6.38 6
  67.1 6.39 6
  67.2 5.99 5
  67.3 4.93 4
  67.4 3.23 3
  78.4 1.63 1
  78.5 3.08 3
  78.6 4.96 4
  78.7 7.68 7
  78.8 11.33 11
  78.9 14.73 14
  79.0 16.4 16
  79.1 16.16 16
  79.2 14.77 14
  79.3 12.47 12
  79.4 8.97 8
  79.5 4.95 4
  80.4 3.84 3
  80.5 6.12 6
  80.6 9.54 9
  80.7 13.97 13
  80.8 19.52 19
  80.9 26.02 25
  81.0 32.06 32
  81.1 35.17 35
  81.2 33.87 33
  81.3 28.86 28
  81.4 21.64 21
  81.5 13.52 13
  81.6 6.36 6
  129.3 1.52 1
  129.4 2.66 2
  129.5 4.29 4
  129.6 6.58 6
  129.7 10.53 10
  129.8 16.83 16
  129.9 23.96 23
  130.0 28.6 28
  130.1 28.99 28
  130.2 26.12 26
  130.3 21.27 21
  130.4 14.61 14
  130.5 7.09 7
  130.6 1.4 1
  133.6 1.66 1
  133.7 2.78 2
  133.8 4.57 4
  133.9 6.65 6
  134.0 8.3 8
  134.1 8.94 8
  134.2 8.42 8
  134.3 6.87 6
  134.4 4.68 4
  134.5 2.49 2
  141.5 1.77 1
  141.6 3.31 3
  141.7 4.95 4
  141.8 6.34 6
  141.9 7.44 7
  142.0 8.4 8
  142.1 9.15 9
  142.2 9.19 9
  142.3 8.01 8
  142.4 5.76 5
  153.6 1.61 1
  153.7 3.53 3
  153.8 6.1 6
  153.9 8.45 8
  154.0 9.9 9
  154.1 10.35 10
  154.2 9.81 9
  154.3 8.05 8
  154.4 5.17 5
  154.5 2.3 2
  155.5 2.88 2
  155.6 4.46 4
  155.7 7.16 7
  155.8 10.67 10
  155.9 14.0 13
  156.0 16.26 16
  156.1 17.35 17
  156.2 17.39 17
  156.3 15.75 15
  156.4 11.69 11
  156.5 6.13 6
  156.6 1.53 1
  165.5 1.24 1
  165.6 2.54 2
  165.7 4.16 4
  165.8 5.67 5
  165.9 7.06 7
  166.0 8.78 8
  166.1 10.85 10
  166.2 12.24 12
  166.3 11.73 11
  166.4 9.11 9
  166.5 5.57 5
  167.5 5.29 5
  167.6 6.19 6
  167.7 8.57 8
  167.8 12.78 12
  167.9 17.55 17
  168.0 20.98 20
  168.1 22.07 22
  168.2 21.1 21
  168.3 18.48 18
  168.4 14.2 14
  168.5 8.73 8
  168.6 3.92 3
  179.6 1.88 1
  179.7 3.2 3
  179.8 4.85 4
  179.9 6.19 6
  180.0 6.75 6
  180.1 6.6 6
  180.2 6.11 6
  180.3 5.44 5
  180.4 4.37 4
  193.8 2.25 2
  193.9 3.36 3
  194.0 4.44 4
  194.1 5.26 5
  194.2 5.43 5
  194.3 4.65 4
  194.4 3.1 3
  234.8 3.37 3
  234.9 4.86 4
  235.0 5.93 5
  235.1 6.31 6
  235.2 6.2 6
  235.3 5.74 5
  235.4 4.71 4
  235.5 3.05 3
  276.5 1.71 1
  276.6 3.1 3
  276.7 5.41 5
  276.8 9.56 9
  276.9 15.62 15
  277.0 22.02 21
  277.1 26.68 26
  277.2 28.65 28
  277.3 27.73 27
  277.4 23.46 23
  277.5 15.9 15
  277.6 7.32 7
  277.7 1.31 1
  294.3 0.37 0
  294.4 1.52 1
  294.5 4.54 4
  294.6 10.38 10
  294.7 19.71 19
  294.8 33.48 33
  294.9 51.55 51
  295.0 71.05 70
  295.1 87.58 87
  295.2 98.02 97
  295.3 100.0 99
  295.4 89.58 89
  295.5 64.82 64
  295.6 32.68 32
  295.7 6.97 6
  295.8 0.0 0
//