MassBank Record: FIO00472



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

ACCESSION: FIO00472
RECORD_TITLE: Mepacrine; LC-ESI-QTOF; MS2; [M-H]-; CE: 30eV
DATE: 2016.01.19 (Created 2013.04.08)
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_neg_30eV_000037.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 NEGATIVE 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 398.200200 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0002-0019100000-85abeddd06ff2cce1fc9 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 269.047500 458.000000 399 271.045600 148.000000 129 347.201400 668.000000 582 348.203800 166.000000 145 354.139000 197.000000 172 383.176600 851.000000 741 384.180800 231.000000 201 385.173500 288.000000 251 398.200200 1147.000000 999 399.203500 296.000000 258 400.198900 410.000000 357 401.201500 102.000000 89 //