ACCESSION: MSBNK-Athens_Univ-AU220210
RECORD_TITLE: Praziquantel; LC-ESI-QTOF; MS2; HILIC; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 1.515 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$FOCUSED_ION: BASE_PEAK 313.1934
MS$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$SPLASH: splash10-0udi-0790000000-b5a5d987bacfb1dfa4ff
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  128.0619 C10H8+ 1 128.0621 -1.31
  129.0704 C10H9+ 1 129.0699 4.36
  130.0661 C9H8N+ 1 130.0651 7.8
  131.0727 C9H9N+ 1 131.073 -2.16
  132.0814 C9H10N+ 1 132.0808 4.98
  133.0849 C8[13]CH10N+ 1 133.0847 1.56
  144.0812 C10H10N+ 1 144.0808 3.14
  146.0971 C10H12N+ 1 146.0964 4.62
  147.1003 C9[13]CH12N+ 1 147.1003 -0.49
  158.097 C11H12N+ 1 158.0964 3.8
  159.1005 C10[13]CH12N+ 1 159.1003 1.36
  173.1078 C11H13N2+ 1 173.1073 2.46
  174.0924 C11H12NO+ 1 174.0913 5.83
  175.0953 C10[13]CH12NO+ 1 175.0952 0.12
  175.1238 C11H15N2+ 1 175.123 4.56
  176.1269 C10[13]CH15N2+ 1 176.1269 -0.11
  185.1072 C12H13N2+ 1 185.1073 -0.56
  203.1194 C12H15N2O+ 1 203.1179 7.22
  204.1221 C11[13]CH15N2O+ 1 204.1218 1.33
  205.1239 C10[13]C2H15N2O+ 1 205.1251 -6.16
  256.1716 C17H22NO+ 1 256.1696 7.69
  257.1742 C16[13]CH22NO+ 1 257.1735 2.84
  285.1988 C18H25N2O+ 1 285.1961 9.27
  313.1939 C19H25N2O2+ 1 313.1911 8.93
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  128.0619 1828 6
  129.0704 9840 32
  130.0661 2196 7
  131.0727 1996 6
  132.0814 65336 218
  133.0849 5932 19
  144.0812 5104 17
  146.0971 32484 108
  147.1003 3392 11
  158.097 10356 34
  159.1005 1620 5
  173.1078 1988 6
  174.0924 97928 327
  175.0953 12140 40
  175.1238 23888 79
  176.1269 2912 9
  185.1072 1916 6
  203.1194 298564 999
  204.1221 33856 113
  205.1239 2520 8
  256.1716 12132 40
  257.1742 1968 6
  285.1988 6332 21
  313.1939 3384 11
//