ACCESSION: MSBNK-Athens_Univ-AU220203
RECORD_TITLE: Praziquantel; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2016.02.22
AUTHORS: Nikiforos Alygizakis, Reza Aalizadeh, 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$LINK: KEGG D00471
CH$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$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.169 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM 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$SPLASH: splash10-0udi-0790000000-bba67a778d41524cdf76
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  128.0621 C10H8+ 1 128.0621 0.07
  129.0699 C10H9+ 1 129.0699 -0.1
  130.0661 C9H8N+ 1 130.0651 7.4
  131.0728 C9H9N+ 1 131.073 -1.02
  132.0812 C9H10N+ 1 132.0808 3.03
  133.0846 C8[13]CH10N+ 1 133.0847 -0.62
  144.0808 C10H10N+ 1 144.0808 0.27
  146.0967 C10H12N+ 1 146.0964 1.87
  147.0999 C9[13]CH12N+ 1 147.1003 -2.82
  158.097 C11H12N+ 1 158.0964 3.53
  173.1069 C11H13N2+ 1 173.1073 -2.52
  174.0922 C11H12NO+ 1 174.0913 4.86
  175.0948 C10[13]CH12NO+ 1 175.0952 -2.43
  175.1233 C11H15N2+ 1 175.123 1.8
  176.1268 C10[13]CH15N2+ 1 176.1269 -0.38
  203.1191 C12H15N2O+ 1 203.1179 6.11
  204.1221 C11[13]CH15N2O+ 1 204.1218 1.6
  205.1245 C10[13]C2H15N2O+ 1 205.1251 -3.38
  256.1707 C17H22NO+ 1 256.1696 4.44
  257.1725 C16[13]CH22NO+ 1 257.1735 -3.68
  285.1974 C18H25N2O+ 1 285.1961 4.42
  286.1999 C17[13]CH25N2O+ 1 286.2 -0.48
  313.1938 C19H25N2O2+ 1 313.1911 8.68
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  128.0621 1592 6
  129.0699 7604 30
  130.0661 2544 10
  131.0728 2116 8
  132.0812 53180 214
  133.0846 4696 18
  144.0808 4440 17
  146.0967 29972 120
  147.0999 3248 13
  158.097 8364 33
  173.1069 1924 7
  174.0922 84060 338
  175.0948 10744 43
  175.1233 22256 89
  176.1268 2456 9
  203.1191 247952 999
  204.1221 26372 106
  205.1245 2256 9
  256.1707 8988 36
  257.1725 2084 8
  285.1974 6296 25
  286.1999 1412 5
  313.1938 2124 8
//