ACCESSION: MSBNK-Fiocruz-FIO00442
RECORD_TITLE: Tetrameprozine; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
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_30eV_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 30 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$FOCUSED_ION: BASE_PEAK 212.052800
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03di-0190000000-6133849277b136d0cf6d
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  129.138700 4599.000000 41
  180.080700 14193.000000 127
  181.084000 1671.000000 15
  198.037100 12873.000000 115
  199.040300 1648.000000 15
  205.088300 4049.000000 36
  206.094500 1247.000000 11
  212.052800 111774.000000 999
  213.055700 13727.000000 123
  214.048900 4058.000000 36
  223.044800 3888.000000 35
  238.068400 61405.000000 549
  239.071500 8299.000000 74
  240.065000 2296.000000 21
//