MassBank Record: FIO00443



 Tetrameprozine; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00443
RECORD_TITLE: Tetrameprozine; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
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] CB198_Tetrameprozine_pos_40eV_CB000070.txt

CH$NAME: Tetrameprozine CH$COMPOUND_CLASS: unknown CH$FORMULA: C19H25N3S CH$EXACT_MASS: 327.17692 CH$SMILES: CN(C)CC(N(C)C)CN(c21)c(c3)c(ccc3)Sc(cccc2)1 CH$IUPAC: InChI=1S/C19H25N3S/c1-20(2)13-15(21(3)4)14-22-16-9-5-7-11-18(16)23-19-12-8-6-10-17(19)22/h5-12,15H,13-14H2,1-4H3 CH$LINK: CAS 58-37-7 CH$LINK: CHEMSPIDER 18278
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 40 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 212.052800 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-03e9-0590000000-62f27599997e8b0e3d07 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 129.138900 708.000000 11 178.065100 948.000000 15 179.073000 5111.000000 79 180.080800 56552.000000 876 181.084000 6925.000000 107 196.075500 667.000000 10 198.037100 17371.000000 269 199.040300 2049.000000 32 204.080700 5435.000000 84 205.088200 8497.000000 132 206.095200 4169.000000 65 212.052800 64526.000000 999 213.055800 8013.000000 124 214.048800 2463.000000 38 223.044900 15012.000000 232 224.048100 2181.000000 34 237.060500 3952.000000 61 238.068300 24217.000000 375 239.071400 3349.000000 52 240.064900 1013.000000 16 //