ACCESSION: MSBNK-Fiocruz-FIO00443
RECORD_TITLE: Tetrameprozine; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
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_40eV_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 40 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$SPLASH: splash10-03e9-0590000000-62f27599997e8b0e3d07
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  129.138900 708.000000 11
  178.065100 948.000000 15
  179.073000 5111.000000 79
  180.080800 56552.000000 876
  181.084000 6925.000000 107
  196.075500 667.000000 10
  198.037100 17371.000000 269
  199.040300 2049.000000 32
  204.080700 5435.000000 84
  205.088200 8497.000000 132
  206.095200 4169.000000 65
  212.052800 64526.000000 999
  213.055800 8013.000000 124
  214.048800 2463.000000 38
  223.044900 15012.000000 232
  224.048100 2181.000000 34
  237.060500 3952.000000 61
  238.068300 24217.000000 375
  239.071400 3349.000000 52
  240.064900 1013.000000 16
//