MassBank Record: FIO00444



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

ACCESSION: FIO00444
RECORD_TITLE: Tetrameprozine; 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] CB198_Tetrameprozine_pos_50eV_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 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 180.080600 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-001i-0950000000-5f5d890b8001cad563e6 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 154.065300 1072.000000 11 178.064800 2870.000000 29 179.072700 19869.000000 199 180.080600 99507.000000 999 181.083800 12455.000000 125 185.041700 1528.000000 15 196.075400 1181.000000 12 198.036900 21764.000000 218 199.040300 2657.000000 27 204.080500 14665.000000 147 205.087100 7038.000000 71 206.095600 6504.000000 65 211.044500 1081.000000 11 212.052500 29259.000000 294 213.055500 3716.000000 37 214.048900 1169.000000 12 223.044800 23196.000000 233 224.047900 3231.000000 32 225.041000 1078.000000 11 236.052600 2178.000000 22 237.060000 5934.000000 60 238.067500 5881.000000 59 //