MassBank Record: FIO00466



 Mepacrine; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00466
RECORD_TITLE: Mepacrine; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
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_20eV_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 20 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 400.214800 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0udl-0423900000-9f5ab94c444b1766bd01 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 142.159200 33539.000000 730 143.162400 2800.000000 61 157.170000 2090.000000 46 244.051900 11259.000000 245 245.055300 1518.000000 33 246.049100 2953.000000 64 259.062700 1236.000000 27 327.125600 16918.000000 368 328.128800 3017.000000 66 329.122700 4359.000000 95 330.125900 834.000000 18 400.214800 45881.000000 999 401.218000 10763.000000 234 402.212300 14515.000000 316 403.215000 2885.000000 63 //