MassBank Record: FIO00469



 Mepacrine; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00469
RECORD_TITLE: Mepacrine; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
DATE: 2016.01.19 (Created 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] CB204_Mepacrine_pos_50eV_isCID-10eV_rep000007.txt

CH$NAME: Mepacrine CH$COMPOUND_CLASS: Non-Natural Product; Drug CH$FORMULA: C23H30ClN3O CH$EXACT_MASS: 399.20774 CH$SMILES: CCN(CC)CCCC(C)Nc(c21)c(c3)c(ccc(OC)3)nc(cc(Cl)cc2)1 CH$IUPAC: InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26) CH$LINK: CAS 83-89-6 CH$LINK: KEGG D08179 CH$LINK: NIKKAJI J3.877F CH$LINK: PUBCHEM 96024869
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 50 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 142.159400 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0006-0591000000-00e303f9525d62f012d4 PK$NUM_PEAK: 39 PK$PEAK: m/z int. rel.int. 86.095400 2951.000000 171 98.096400 659.000000 38 112.112900 574.000000 33 114.128200 281.000000 16 140.143700 217.000000 13 142.159400 17217.000000 999 143.162400 1638.000000 95 201.033800 887.000000 51 203.031300 264.000000 15 216.044600 4983.000000 289 217.047700 603.000000 35 218.041700 1408.000000 82 228.044600 343.000000 20 229.028900 811.000000 47 231.025500 220.000000 13 235.086700 188.000000 11 236.094100 348.000000 20 240.044700 905.000000 53 241.047700 191.000000 11 242.041800 291.000000 17 243.045200 261.000000 15 244.043600 3038.000000 176 245.044900 585.000000 34 246.040500 1069.000000 62 257.047300 1022.000000 59 258.053900 354.000000 21 259.063000 7443.000000 432 260.065900 1204.000000 70 261.060200 2465.000000 143 262.063500 297.000000 17 269.047200 195.000000 11 271.063000 2527.000000 147 272.066100 422.000000 24 273.060200 671.000000 39 283.063600 219.000000 13 285.078600 408.000000 24 327.125800 2587.000000 150 328.128800 535.000000 31 329.123500 846.000000 49 //