ACCESSION: MSBNK-BAFG-CSL2311094109
RECORD_TITLE: Praziquantel; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0690-7900000000-021576597354413df71a
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  51.0274 0.4 41
  55.0602 9.6 999
  65.0434 0.8 83
  77.0405 3.6 374
  79.0572 1 104
  83.0876 1.3 135
  89.0408 2.2 228
  90.0482 2.2 228
  91.0543 2.4 249
  91.0658 0.4 41
  102.045 0.6 62
  103.0538 2.7 280
  105.0709 1.5 156
  115.054 5.4 561
  116.0615 0.5 52
  117.0566 6.8 707
  127.0542 1.4 145
  128.0615 4.1 426
  130.0654 4.4 457
  132.0813 1.3 135
  144.0856 0.9 93
//