ACCESSION: MSBNK-Eawag-EQ327205
RECORD_TITLE: Praziquantel; LC-ESI-QFT; MS2; CE: 75; 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 75 (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$SPLASH: splash10-001i-4900000000-77a7f036670b581c354c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0231 C4H3+ 1 51.0229 3.01
53.0023 C3HO+ 1 53.0022 2.81
53.0387 C4H5+ 1 53.0386 1.57
55.0543 C4H7+ 1 55.0542 1.33
58.0288 C2H4NO+ 1 58.0287 1.72
67.0542 C5H7+ 1 67.0542 -0.4
67.9892 C3O2+ 1 67.9893 -1.04
72.0443 C3H6NO+ 1 72.0444 -0.56
79.0542 C6H7+ 1 79.0542 -0.59
83.0855 C6H11+ 1 83.0855 -0.32
91.0542 C7H7+ 1 91.0542 -0.51
103.0542 C8H7+ 1 103.0542 -0.55
105.0699 C8H9+ 1 105.0699 0.22
115.0541 C9H7+ 1 115.0542 -0.84
117.0572 C8H7N+ 1 117.0573 -0.6
117.0698 C9H9+ 1 117.0699 -0.66
118.0649 C8H8N+ 1 118.0651 -1.57
119.0854 C9H11+ 1 119.0855 -0.98
128.062 C10H8+ 1 128.0621 -0.17
129.0698 C10H9+ 1 129.0699 -0.36
130.0651 C9H8N+ 1 130.0651 -0.12
131.0729 C9H9N+ 1 131.073 -0.08
131.0855 C10H11+ 1 131.0855 -0.59
132.0808 C9H10N+ 1 132.0808 -0.12
143.0729 C10H9N+ 1 143.073 -0.21
144.0808 C10H10N+ 1 144.0808 0.24
145.0648 C10H9O+ 1 145.0648 -0.15
145.0887 C10H11N+ 1 145.0886 0.41
146.0964 C10H12N+ 1 146.0964 -0.11
155.0604 C10H7N2+ 1 155.0604 0.1
156.0807 C11H10N+ 1 156.0808 -0.29
158.0964 C11H12N+ 1 158.0964 -0.16
171.0918 C11H11N2+ 1 171.0917 0.62
173.1077 C11H13N2+ 1 173.1073 1.88
174.0913 C11H12NO+ 1 174.0913 -0.17
175.1231 C11H15N2+ 1 175.123 0.49
185.1074 C12H13N2+ 1 185.1073 0.19
186.0921 C12H12NO+ 1 186.0913 3.97
203.1179 C12H15N2O+ 1 203.1179 0.05
256.1699 C17H22NO+ 1 256.1696 1.4
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
51.0231 143453.8 1
53.0023 701966.9 5
53.0387 2295834.2 19
55.0543 16450584 136
58.0288 285634.8 2
67.0542 166985.8 1
67.9892 247218.8 2
72.0443 11341932 93
79.0542 187354 1
83.0855 120619232 999
91.0542 1474478.9 12
103.0542 1486529.9 12
105.0699 4861721.5 40
115.0541 3622289.2 30
117.0572 2685681.2 22
117.0698 12892848 106
118.0649 593637.7 4
119.0854 805247.8 6
128.062 6607210.5 54
129.0698 35188936 291
130.0651 8006649 66
131.0729 6378357 52
131.0855 340612.7 2
132.0808 98146184 812
143.0729 331599.6 2
144.0808 7753691.5 64
145.0648 773000.9 6
145.0887 7486040.5 62
146.0964 34914704 289
155.0604 1069204.1 8
156.0807 320041.8 2
158.0964 6071804.5 50
171.0918 167662.5 1
173.1077 322473 2
174.0913 66620012 551
175.1231 905178.8 7
185.1074 813568.3 6
186.0921 267275.8 2
203.1179 4476194.5 37
256.1699 189807 1
//
