MassBank Record: NGA00499



 Cinchonine; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA00499
RECORD_TITLE: Cinchonine; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
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$EXACT_MASS: 294.39999 CH$SMILES: C=C[C@H]1CN2CCC1CC2[C@H](O)c1ccnc2ccccc12 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$LINK: PUBCHEM CID:746392 CH$LINK: INCHIKEY KMPWYEUPVWOPIM-KAGGUIQQSA-N
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 //