ACCESSION: MSBNK-RIKEN_NPDepo-NGA00500
RECORD_TITLE: Cinchonine; 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): C19H22N2O
COMMENT: Bottle Name:Cinchonine
COMMENT: PRIME Parent Name:Cinchonine
COMMENT: PRIME in-house No.:V0325
COMMENT: SubCategory_DNP: Alkaloids derived from anthranilic acid, Quinoline alkaloids

CH$NAME: (1R)((5R)-5-vinylquinuclidin-2-yl)-4-quinolylmethan-1-ol
CH$NAME: Cinchonan-9-ol
CH$NAME: alpha-4-Quinolyl(5-vinyl-1-azabicyclo(2.2.2)oct-2-yl)methanol
CH$NAME: Cinchonine
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 118-10-5
CH$LINK: CHEMSPIDER 81667
CH$LINK: INCHIKEY KMPWYEUPVWOPIM-QAMTZSDWSA-N
CH$LINK: PUBCHEM CID:90454

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$SPLASH: splash10-0002-3790000000-17e2897c0b8743c9a02f
PK$NUM_PEAK: 137
PK$PEAK: m/z int. rel.int.
  78.4 1.05 1
  78.5 2.67 2
  78.6 5.46 5
  78.7 9.24 9
  78.8 12.99 12
  78.9 15.69 15
  79.0 17.48 17
  79.1 18.96 18
  79.2 19.14 19
  79.3 15.88 15
  79.4 9.4 9
  79.5 3.14 3
  80.1 2.06 2
  80.2 3.21 3
  80.3 4.87 4
  80.4 7.02 7
  80.5 9.12 9
  80.6 10.64 10
  80.7 12.31 12
  80.8 15.68 15
  80.9 21.2 21
  81.0 27.61 27
  81.1 32.42 32
  81.2 32.45 32
  81.3 25.85 25
  81.4 14.96 14
  81.5 5.63 5
  129.2 0.94 0
  129.3 2.27 2
  129.4 4.54 4
  129.5 7.19 7
  129.6 9.32 9
  129.7 10.73 10
  129.8 12.54 12
  129.9 15.81 15
  130.0 19.27 19
  130.1 19.66 19
  130.2 15.3 15
  130.3 8.33 8
  130.4 2.58 2
  141.4 1.88 1
  141.5 3.31 3
  141.6 5.14 5
  141.7 7.4 7
  141.8 10.45 10
  141.9 13.8 13
  142.0 15.53 15
  142.1 13.9 13
  142.2 9.57 9
  142.3 5.29 5
  143.7 3.62 3
  143.8 4.84 4
  143.9 6.13 6
  144.0 6.98 6
  144.1 6.79 6
  144.2 5.66 5
  144.3 4.16 4
  144.4 2.76 2
  153.6 2.26 2
  153.7 3.63 3
  153.8 5.25 5
  153.9 6.87 6
  154.0 8.68 8
  154.1 10.61 10
  154.2 11.37 11
  154.3 9.49 9
  154.4 5.47 5
  154.5 1.75 1
  155.6 5.1 5
  155.7 7.1 7
  155.8 12.43 12
  155.9 17.34 17
  156.0 18.03 18
  156.1 15.08 15
  156.2 11.78 11
  156.3 9.45 9
  156.4 6.88 6
  156.5 3.61 3
  165.8 2.41 2
  165.9 4.59 4
  166.0 7.65 7
  166.1 10.8 10
  166.2 12.86 12
  166.3 12.66 12
  166.4 9.94 9
  166.5 5.62 5
  166.6 1.88 1
  166.9 1.36 1
  167.0 4.19 4
  167.1 7.3 7
  167.2 8.94 8
  167.3 8.26 8
  167.6 4.13 4
  167.7 6.19 6
  167.8 10.64 10
  167.9 17.35 17
  168.0 25.19 25
  168.1 30.68 30
  168.2 29.46 29
  168.3 21.01 20
  168.4 10.33 10
  168.5 3.15 3
  222.9 2.81 2
  223.0 4.62 4
  223.1 6.47 6
  223.2 6.78 6
  223.3 5.04 5
  223.4 2.49 2
  276.3 1.21 1
  276.4 2.54 2
  276.5 4.04 4
  276.6 5.61 5
  276.7 8.08 8
  276.8 12.72 12
  276.9 20.56 20
  277.0 29.76 29
  277.1 34.82 34
  277.2 30.97 30
  277.3 19.6 19
  277.4 7.57 7
  277.5 0.53 0
  294.2 1.54 1
  294.3 3.71 3
  294.4 6.23 6
  294.5 8.57 8
  294.6 12.33 12
  294.7 20.55 20
  294.8 35.11 35
  294.9 55.32 55
  295.0 77.35 77
  295.1 94.53 94
  295.2 100.0 99
  295.3 90.4 90
  295.4 67.41 67
  295.5 37.91 37
  295.6 12.26 12
  295.7 0.33 0
//