ACCESSION: MSBNK-Fiocruz-FIO00440
RECORD_TITLE: Tetrameprozine; LC-ESI-QTOF; MS2; [M+H]+; CE: 10eV
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_10eV_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 10 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$FOCUSED_ION: BASE_PEAK 328.184500
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-0009000000-78dea4caa8612bf0c017
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  129.138800 12647.000000 45
  212.052700 8695.000000 31
  238.068300 3607.000000 13
  283.126300 16161.000000 58
  328.184500 279991.000000 999
  329.187400 48235.000000 172
  330.182100 11448.000000 41
//