ACCESSION: MSBNK-RIKEN_NPDepo-NGA00499
RECORD_TITLE: Cinchonine; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-0002-0090000000-03491c082030b520cf2e
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  276.7 2.31 2
  276.8 3.88 3
  276.9 5.59 5
  277.0 6.96 6
  277.1 7.51 7
  277.2 7.05 7
  277.3 5.77 5
  277.4 4.04 4
  277.5 2.24 2
  294.2 0.92 0
  294.3 1.99 1
  294.4 4.61 4
  294.5 8.43 8
  294.6 12.78 12
  294.7 19.32 19
  294.8 31.84 31
  294.9 51.78 51
  295.0 74.5 74
  295.1 92.27 92
  295.2 100.0 99
  295.3 96.3 96
  295.4 80.81 80
  295.5 55.12 55
  295.6 26.38 26
  295.7 5.3 5
  295.8 0.0 0
//