ACCESSION: MSBNK-RIKEN_NPDepo-CB000136
RECORD_TITLE: Quinine; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
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: 324.4265
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: CHEMSPIDER
84989
CH$LINK: INCHIKEY
LOUPRKONTZGTKE-WGFDLZGGSA-N
CH$LINK: PUBCHEM
CID:2728270
AC$INSTRUMENT: ABSciex API3200 LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-03di-0902000000-64c8e11edcb175af8e05
PK$NUM_PEAK: 241
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