ACCESSION: MSBNK-Eawag-EQ327202
RECORD_TITLE: Praziquantel; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Otto J, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3272
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$EXACT_MASS: 312.18378
CH$SMILES: C1CCC(CC1)C(=O)N2CC3C4=CC=CC=C4CCN3C(=O)C2
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
135526-78-2
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: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 313.191
MS$FOCUSED_ION: PRECURSOR_M/Z 313.1911
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE vendor picking in Proteowizard
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-0udi-2190000000-eca5b2601627401a5544
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
83.0855 C6H11+ 1 83.0855 -0.8
111.0804 C7H11O+ 1 111.0804 -0.73
129.0697 C10H9+ 1 129.0699 -1.29
130.0648 C9H8N+ 1 130.0651 -2.43
132.0807 C9H10N+ 1 132.0808 -0.88
144.0808 C10H10N+ 1 144.0808 0.03
146.0964 C10H12N+ 1 146.0964 -0.38
158.0963 C11H12N+ 1 158.0964 -0.92
173.1073 C11H13N2+ 1 173.1073 -0.26
174.0913 C11H12NO+ 1 174.0913 -0.12
175.1229 C11H15N2+ 1 175.123 -0.54
201.1019 C12H13N2O+ 1 201.1022 -1.64
203.1176 C12H15N2O+ 1 203.1179 -1.28
256.1695 C17H22NO+ 1 256.1696 -0.39
285.196 C18H25N2O+ 1 285.1961 -0.56
313.1908 C19H25N2O2+ 1 313.1911 -0.68
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
83.0855 160870656 248
111.0804 8314265 12
129.0697 1181433.6 1
130.0648 854932.6 1
132.0807 12286273 18
144.0808 843888.6 1
146.0964 25570446 39
158.0963 4477418.5 6
173.1073 960405.5 1
174.0913 21237014 32
175.1229 20502148 31
201.1019 1416639.1 2
203.1176 647414656 999
256.1695 6231627.5 9
285.196 10801293 16
313.1908 68743728 106
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