ACCESSION: MSBNK-Eawag-EQ327206
RECORD_TITLE: Praziquantel; LC-ESI-QFT; MS2; CE: 90; 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 90 (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$SPLASH: splash10-001i-3900000000-21cde0d9fc368991b837
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 2.43
53.0387 C4H5+ 1 53.0386 1.57
54.0339 C3H4N+ 1 54.0338 1.93
55.0543 C4H7+ 1 55.0542 1.33
58.0288 C2H4NO+ 1 58.0287 0.86
67.0542 C5H7+ 1 67.0542 0.05
67.9893 C3O2+ 1 67.9893 0.73
72.0443 C3H6NO+ 1 72.0444 -0.56
77.0385 C6H5+ 1 77.0386 -0.73
79.0542 C6H7+ 1 79.0542 0.17
81.0698 C6H9+ 1 81.0699 -0.7
83.0855 C6H11+ 1 83.0855 -0.32
91.0542 C7H7+ 1 91.0542 -0.51
95.049 C6H7O+ 1 95.0491 -1.17
103.0542 C8H7+ 1 103.0542 -0.06
105.0699 C8H9+ 1 105.0699 0.03
115.0542 C9H7+ 1 115.0542 -0.32
116.062 C9H8+ 1 116.0621 -0.7
117.0572 C8H7N+ 1 117.0573 -0.69
117.0698 C9H9+ 1 117.0699 -0.74
118.0651 C8H8N+ 1 118.0651 -0.3
119.0854 C9H11+ 1 119.0855 -0.64
127.0539 C10H7+ 1 127.0542 -2.26
128.062 C10H8+ 1 128.0621 -0.4
129.0698 C10H9+ 1 129.0699 -0.52
130.0651 C9H8N+ 1 130.0651 0.03
131.073 C9H9N+ 1 131.073 0.15
132.0807 C9H10N+ 1 132.0808 -0.19
143.0731 C10H9N+ 1 143.073 0.83
144.0808 C10H10N+ 1 144.0808 0.52
145.0649 C10H9O+ 1 145.0648 0.82
145.0886 C10H11N+ 1 145.0886 0.13
146.0964 C10H12N+ 1 146.0964 -0.18
155.0602 C10H7N2+ 1 155.0604 -1.38
156.0809 C11H10N+ 1 156.0808 0.73
158.0964 C11H12N+ 1 158.0964 -0.16
171.0917 C11H11N2+ 1 171.0917 -0.09
173.1073 C11H13N2+ 1 173.1073 -0.09
174.0913 C11H12NO+ 1 174.0913 -0.17
185.1073 C12H13N2+ 1 185.1073 -0.13
203.1178 C12H15N2O+ 1 203.1179 -0.59
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
53.0023 763580.7 9
53.0387 3283367.5 40
54.0339 223731.1 2
55.0543 29742424 364
58.0288 247130.1 3
67.0542 135227.3 1
67.9893 185279 2
72.0443 7071593.5 86
77.0385 169171.2 2
79.0542 633182.2 7
81.0698 285973.1 3
83.0855 57305892 702
91.0542 3774892.2 46
95.049 355251 4
103.0542 2502746.8 30
105.0699 10982256 134
115.0542 8631614 105
116.062 823213.7 10
117.0572 7256270.5 88
117.0698 15039360 184
118.0651 314349 3
119.0854 1255923.6 15
127.0539 363003.5 4
128.062 14243456 174
129.0698 33857828 415
130.0651 14413944 176
131.073 9913085 121
132.0807 81482288 999
143.0731 1259956.6 15
144.0808 8935264 109
145.0649 1896194.2 23
145.0886 11322106 138
146.0964 20527650 251
155.0602 2196675.2 26
156.0809 319012.3 3
158.0964 2390616.8 29
171.0917 213340.7 2
173.1073 172087 2
174.0913 20418594 250
185.1073 214196.6 2
203.1178 240775.9 2
//
