ACCESSION: MSBNK-BAFG-CSL2311094104
RECORD_TITLE: Praziquantel; LC-ESI-QTOF; MS2; 80 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Praziquantel
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₉H₂₄N₂O₂
CH$EXACT_MASS: 312.1838
CH$SMILES: O=C1CN(CC2N1CCc3ccccc23)C(=O)C4CCCCC4
CH$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: INCHIKEY FSVJFNAIGNNGKK-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.768 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 313.1911
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0api-4900000000-11b8132165c2917a43d8
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  53.0446 0.5 22
  55.0596 21.9 999
  77.0401 1 45
  79.058 0.6 27
  83.0865 5.3 241
  90.0483 0.9 41
  91.0543 3 136
  103.054 1.6 72
  105.0696 5.1 232
  115.0534 6.3 287
  116.062 0.8 36
  117.059 8.6 392
  127.0539 2.6 118
  128.0615 6.9 314
  129.0691 3.8 173
  130.0641 8.3 378
  131.0719 2.2 100
  132.0797 11.7 533
  143.0721 0.5 22
  144.0785 3.1 141
  145.0869 1.8 82
  146.096 1.1 50
  174.0903 1.2 54
//