MassBank Record: NGA02632



 Quinine; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA02632
RECORD_TITLE: Quinine; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Monoterpenoid indole alkaloids, Cinchona alkaloids, Indole alkaloids

CH$NAME: Quinine CH$COMPOUND_CLASS: Alkaloids CH$FORMULA: C20H24N2O2 CH$EXACT_MASS: 324.42648 CH$SMILES: C=CC1CN2CCC1CC2[C@H](O)c1ccnc2ccc(OC)cc12 CH$IUPAC: InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13?,14?,19?,20-/m1/s1 CH$LINK: CAS 130-95-0 CH$LINK: PUBCHEM CID:84989 CH$LINK: INCHIKEY LOUPRKONTZGTKE-WGFDLZGGSA-N
AC$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$SPLASH: splash10-004i-0009000000-8d303e18cf1801de0b6f PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 324.3 0.16 0 324.4 1.26 1 324.5 4.24 4 324.6 9.49 9 324.7 17.94 17 324.8 31.63 31 324.9 51.41 51 325.0 73.64 73 325.1 91.38 91 325.2 100.0 99 325.3 98.98 98 325.4 87.84 87 325.5 65.49 65 325.6 36.2 36 325.7 10.78 10 325.8 0.0 0 //