ACCESSION: MSBNK-Fiocruz-FIO00441
RECORD_TITLE: Tetrameprozine; 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] CB198_Tetrameprozine_pos_20eV_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 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_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$FOCUSED_ION: BASE_PEAK 212.053000
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03g0-0191000000-0d1b2a97743b15e9d535
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  129.138800 35594.000000 320
  130.142000 2115.000000 19
  198.037100 7296.000000 66
  212.053000 111144.000000 999
  213.055900 13087.000000 118
  214.049100 3972.000000 36
  238.068600 63852.000000 574
  239.071600 8566.000000 77
  240.064800 2368.000000 21
  283.126500 22322.000000 201
  284.129600 3795.000000 34
  328.184400 34206.000000 307
  329.187400 6704.000000 60
  330.182200 1713.000000 15
//