MassBank Record: MSBNK-BAFG-CSL2311094111
ACCESSION: MSBNK-BAFG-CSL2311094111
RECORD_TITLE: Praziquantel; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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-e5789b915e71e1a923d8
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
53.0442 0.4 24
55.0603 16.1 999
77.0414 2.2 136
79.0567 1 62
83.0877 3.7 229
89.0409 1.2 74
90.0482 1.3 80
90.0608 0.6 37
91.0563 3.6 223
102.0482 0.9 55
103.0541 3.2 198
105.0697 5.2 322
115.0549 7.9 490
116.0629 1.3 80
117.0574 8.9 552
117.0726 2 124
127.0542 2.4 148
128.0631 7.4 459
129.0691 2 124
130.0652 7.9 490
131.0736 1.3 80
132.0808 6.7 415
143.0753 0.5 31
144.0808 1.9 117
145.089 0.7 43
//