MassBank Record: FIO00803



 Quinidine; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00803
RECORD_TITLE: Quinidine; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
DATE: 2019.01.14
AUTHORS: , Markus Kohlhoff, Natural Product Chemistry Lab (FIOCRUZ Minas, Brazil)
LICENSE: CC BY
COPYRIGHT: (c) Institute Rene Rachou (FIOCRUZ Minas, Brazil)
COMMENT: [Raw Data] CBA33_Quinidine_pos_30eV_1-1_01_1620.txt

CH$NAME: Quinidine CH$COMPOUND_CLASS: Natural Product; Quinoline alkaloids CH$FORMULA: C20H24N2O2 CH$EXACT_MASS: 324.18378 CH$SMILES: COc(c4)cc(c3c4)c(ccn3)[C@H](O)[C@@]([H])(C1)N(C2)C[C@H](C=C)[C@@H](C2)1 CH$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-/m0/s1 CH$LINK: KEGG C06527 CH$LINK: INCHIKEY LOUPRKONTZGTKE-NBGVHYBESA-N
AC$INSTRUMENT: maXis, Bruker Daltonics AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 4500 V AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$MASS_SPECTROMETRY: COLLISION_GAS Nitrogen AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 8 l/min AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 200 C AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD CID AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: NEBULIZER 3.0 bar AC$CHROMATOGRAPHY: COLUMN_NAME Shimadzu Shim-Pack XR-ODS III; C18; 2.2um; 80A; 2.0x150mm AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C AC$CHROMATOGRAPHY: FLOW_GRADIENT 5-100%B in 10min AC$CHROMATOGRAPHY: FLOW_RATE 400ul/min AC$CHROMATOGRAPHY: SOLVENT 0.1% formic acid in water (A) and Acetonitrile (B)
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: FIND_PEAK local MS$DATA_PROCESSING: WHOLE Mass++ 2.7.4
PK$SPLASH: splash10-004i-0329000000-e6facdc69285c57e7f14 PK$NUM_PEAK: 36 PK$PEAK: m/z int. rel.int. 110.096400 943.000000 13 124.112900 765.000000 11 134.096800 1100.000000 15 136.112300 1098.000000 15 160.076000 7812.000000 108 161.079300 816.000000 11 166.122800 2573.000000 36 172.075800 4782.000000 66 173.082600 1928.000000 27 174.090800 1788.000000 25 184.075400 7542.000000 104 185.080100 1114.000000 15 186.091100 3732.000000 52 189.078200 1182.000000 16 198.091100 3598.000000 50 199.088600 1061.000000 15 202.085600 976.000000 13 210.090900 1194.000000 16 224.106600 944.000000 13 226.122300 1231.000000 17 227.117900 1406.000000 19 251.117600 1604.000000 22 252.125000 1330.000000 18 253.133200 6640.000000 92 254.136600 1104.000000 15 264.137800 2641.000000 36 265.136300 944.000000 13 278.153700 1294.000000 18 279.149400 3160.000000 44 282.148700 737.000000 10 297.196200 1092.000000 15 307.180500 23734.000000 328 308.183700 4463.000000 62 325.191300 72310.000000 999 326.194400 14151.000000 196 327.198900 1862.000000 26 //