ACCESSION: MSBNK-Fiocruz-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
CH$LINK: INCHIKEY YZQNFFLGIYEXMM-UHFFFAOYSA-N

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_MODE 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$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

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
//