ACCESSION: MSBNK-BAFG-CSL2311094103
RECORD_TITLE: Praziquantel; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-053r-4900000000-9a6f764d0b3911df627c
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  53.0444 0.6 25
  55.0602 23.8 999
  77.0415 1.2 50
  83.0874 9.4 394
  90.0492 0.4 16
  91.0561 1.5 62
  103.0542 1.4 58
  105.0702 4.9 205
  115.054 5.2 218
  116.063 0.7 29
  117.0568 3.8 159
  117.0692 3.5 146
  127.0537 1.6 67
  128.0611 4.6 193
  129.0696 7.2 302
  130.0642 7.1 298
  131.0722 2.2 92
  132.0804 20.3 852
  143.0707 0.6 25
  144.081 3 125
  145.0874 2.2 92
  146.0944 3.4 142
  158.0999 0.6 25
  174.0909 2.2 92
//