ACCESSION: MSBNK-Athens_Univ-AU220209
RECORD_TITLE: Praziquantel; LC-ESI-QTOF; MS2; HILIC; CE: 20 eV; R=35000; [M+H]+
DATE: 2016.02.26
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2202

CH$NAME: Praziquantel
CH$NAME: 2-(cyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₂₄N₂O₂
CH$EXACT_MASS: 312.1837780
CH$SMILES: c1ccc2c(c1)CCN3C2CN(CC3=O)C(=O)C4CCCCC4
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$LINK: PUBCHEM CID:4891
CH$LINK: INCHIKEY FSVJFNAIGNNGKK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4722
CH$LINK: COMPTOX DTXSID9021182

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.529 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 313.1938
MS$FOCUSED_ION: PRECURSOR_M/Z 313.1911
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10

PK$SPLASH: splash10-0udi-0092000000-162d987f8b853e7fe2db
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  132.0812 C9H10N+ 1 132.0808 2.9
  146.0973 C10H12N+ 1 146.0964 6.03
  174.0922 C11H12NO+ 1 174.0913 5.01
  175.1238 C11H15N2+ 1 175.123 4.79
  203.1195 C12H15N2O+ 1 203.1179 7.95
  204.1226 C12H16N2O+ 1 204.1257 -15.14
  205.1256 C11[13]CH16N2O+ 1 205.1296 -19.82
  256.1711 C17H22NO+ 1 256.1696 6.05
  285.1985 C18H25N2O+ 1 285.1961 8.3
  313.1936 C19H25N2O2+ 1 313.1911 8.22
  314.1964 C18[13]CH25N2O2+ 1 314.195 4.58
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  132.0812 12064 14
  146.0973 23144 28
  174.0922 24800 30
  175.1238 21772 26
  203.1195 821164 999
  204.1226 88264 107
  205.1256 5320 6
  256.1711 6888 8
  285.1985 12976 15
  313.1936 177136 215
  314.1964 31480 38
//