ACCESSION: MSBNK-Eawag-EQ327204
RECORD_TITLE: Praziquantel; LC-ESI-QFT; MS2; CE: 60; 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 60 (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$SPLASH: splash10-001i-5910000000-2a141277a2d28d23bfd0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 1.01
55.0543 C4H7+ 1 55.0542 0.79
72.0443 C3H6NO+ 1 72.0444 -0.97
83.0855 C6H11+ 1 83.0855 -0.68
105.0699 C8H9+ 1 105.0699 -0.06
111.0804 C7H11O+ 1 111.0804 0.08
115.0541 C9H7+ 1 115.0542 -1.36
117.057 C8H7N+ 1 117.0573 -2.48
117.0698 C9H9+ 1 117.0699 -0.91
118.0651 C8H8N+ 1 118.0651 0.04
119.0855 C9H11+ 1 119.0855 -0.14
128.062 C10H8+ 1 128.0621 -0.64
129.0698 C10H9+ 1 129.0699 -0.75
130.0651 C9H8N+ 1 130.0651 -0.2
131.073 C9H9N+ 1 131.073 0.38
131.0855 C10H11+ 1 131.0855 -0.13
132.0807 C9H10N+ 1 132.0808 -0.42
143.0731 C10H9N+ 1 143.073 0.97
144.0808 C10H10N+ 1 144.0808 0.03
145.0886 C10H11N+ 1 145.0886 -0.21
146.0964 C10H12N+ 1 146.0964 -0.31
155.0602 C10H7N2+ 1 155.0604 -0.93
156.0805 C11H10N+ 1 156.0808 -1.7
158.0964 C11H12N+ 1 158.0964 -0.35
171.0913 C11H11N2+ 1 171.0917 -2.48
173.1073 C11H13N2+ 1 173.1073 0.15
174.0913 C11H12NO+ 1 174.0913 -0.29
175.1229 C11H15N2+ 1 175.123 -0.66
176.1066 C11H14NO+ 1 176.107 -2.05
185.1072 C12H13N2+ 1 185.1073 -0.67
186.0913 C12H12NO+ 1 186.0913 -0.22
203.1177 C12H15N2O+ 1 203.1179 -0.83
256.1696 C17H22NO+ 1 256.1696 -0.04
285.196 C18H25N2O+ 1 285.1961 -0.56
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
53.0386 1235262.1 5
55.0543 5139577.5 23
72.0443 9505144 43
83.0855 217878976 999
105.0699 2659410.2 12
111.0804 337036.7 1
115.0541 1250222 5
117.057 1049302.4 4
117.0698 5981125.5 27
118.0651 314064.3 1
119.0855 272569.8 1
128.062 2274278.2 10
129.0698 24322240 111
130.0651 4631707 21
131.073 4080709 18
131.0855 278223.1 1
132.0807 104320352 478
143.0731 325577.7 1
144.0808 7514185.5 34
145.0886 2711606 12
146.0964 42381684 194
155.0602 252458.6 1
156.0805 629989.5 2
158.0964 11295951 51
171.0913 375825.3 1
173.1073 1495661.2 6
174.0913 136764752 627
175.1229 6137098 28
176.1066 336633.6 1
185.1072 2766198 12
186.0913 1129647 5
203.1177 43820796 200
256.1696 3634207.8 16
285.196 290164 1
//
