ACCESSION: MSBNK-Fiocruz-FIO00345
RECORD_TITLE: Praziquantel; 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] CB144_Praziquantel_pos_40eV_CB000054.txt

CH$NAME: Praziquantel
CH$COMPOUND_CLASS: Non-Natural Product; Drug
CH$FORMULA: C₁₉H₂₄N₂O₂
CH$EXACT_MASS: 312.18378
CH$SMILES: C(C4)CCC(C4)C(=O)N(C1)CC(c32)N(CCc(cccc3)2)C(=O)1
CH$IUPAC: InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2
CH$LINK: CAS 55268-74-1
CH$LINK: KEGG D00471
CH$LINK: NIKKAJI J2.787A
CH$LINK: PUBCHEM 7847537
CH$LINK: INCHIKEY FSVJFNAIGNNGKK-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9021182

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$FOCUSED_ION: BASE_PEAK 174.091700
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0fl0-0920000000-4b4b7e731ba9ab20d076
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  83.084800 6582.000000 175
  84.088400 471.000000 13
  117.070300 1086.000000 29
  129.070300 4274.000000 114
  130.066500 793.000000 21
  131.073200 896.000000 24
  132.081200 28598.000000 761
  133.084400 2379.000000 63
  144.081200 1849.000000 49
  146.096900 12494.000000 332
  147.100200 1334.000000 35
  158.096800 3054.000000 81
  173.107700 738.000000 20
  174.091700 37550.000000 999
  175.095000 3641.000000 97
  185.107300 711.000000 19
  203.118000 19797.000000 527
  204.121300 2270.000000 60
  256.169800 1712.000000 46
//