MassBank Record: FIO00329



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

ACCESSION: FIO00329
RECORD_TITLE: Quinine; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
DATE: 2016.01.19 (2013.03.13)
AUTHORS: , Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
LICENSE: CC BY-NC
COPYRIGHT: (c) Research Center Rene Rachou (FIOCRUZ, Brazil)
COMMENT: [Raw Data] CB141_Quinine_pos_30eV_CB000051.txt

CH$NAME: Quinine CH$COMPOUND_CLASS: Natural Product; Alkaloid 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$LINK: CAS 130-95-0 CH$LINK: CHEBI 15854 CH$LINK: KEGG C06526 CH$LINK: KNAPSACK C00002193 CH$LINK: NIKKAJI J5.555G CH$LINK: PUBCHEM 8757 CH$LINK: INCHIKEY LOUPRKONTZGTKE-VOMFEXJBSA-N
AC$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$MASS_SPECTROMETRY: NEBULIZER 2.0 bar AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis C18 3um 2.1x150mm AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE RT AC$CHROMATOGRAPHY: FLOW_GRADIENT 1-100% B in 10min AC$CHROMATOGRAPHY: FLOW_RATE 200ul/min AC$CHROMATOGRAPHY: SOLVENT 0.1% formic acid in water (A) and methanol (B)
MS$FOCUSED_ION: BASE_PEAK 325.191300 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-004i-0329000000-cecea00869883b817d04 PK$NUM_PEAK: 37 PK$PEAK: m/z int. rel.int. 81.069700 374.000000 14 110.096600 581.000000 21 134.096300 477.000000 17 136.112100 491.000000 18 160.076000 2816.000000 102 161.079400 313.000000 11 166.123100 962.000000 35 172.075800 1931.000000 70 173.082700 725.000000 26 174.091000 677.000000 25 184.075800 2692.000000 97 185.080500 457.000000 17 186.091500 1640.000000 59 189.078300 387.000000 14 198.091400 1362.000000 49 199.088900 375.000000 14 202.086000 388.000000 14 210.091600 426.000000 15 224.106300 316.000000 11 226.122300 472.000000 17 227.118000 648.000000 23 251.118600 635.000000 23 252.125900 478.000000 17 253.133700 2757.000000 100 254.137600 493.000000 18 264.138400 972.000000 35 265.136100 351.000000 13 266.151400 294.000000 11 278.153500 426.000000 15 279.149800 1222.000000 44 282.148100 396.000000 14 297.195800 528.000000 19 307.180600 8602.000000 311 308.183900 1704.000000 62 325.191300 27591.000000 999 326.194600 5577.000000 202 327.197200 730.000000 26 //