ACCESSION: MSBNK-Fiocruz-FIO00344
RECORD_TITLE: Praziquantel; 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] CB144_Praziquantel_pos_30eV_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 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$FOCUSED_ION: BASE_PEAK 203.118300
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udi-0490000000-472ed6570d02d80aef23
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  83.084900 7298.000000 62
  129.070400 1546.000000 13
  132.081200 15446.000000 132
  133.084600 1229.000000 10
  144.081400 1246.000000 11
  146.096900 13811.000000 118
  147.100200 1331.000000 11
  158.096800 3215.000000 27
  174.091800 24646.000000 210
  175.123400 10862.000000 93
  176.126500 1213.000000 10
  203.118300 117232.000000 999
  204.121500 12609.000000 107
  256.170100 4190.000000 36
  285.196900 2730.000000 23
  313.192000 1855.000000 16
//