ACCESSION: MSBNK-Athens_Univ-AU220204
RECORD_TITLE: Praziquantel; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2016.02.22
AUTHORS: Nikiforos Alygizakis, Reza Aalizadeh, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2202
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$EXACT_MASS: 312.1837780
CH$SMILES: c1ccc2c(c1)CCN3C2CN(CC3=O)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$LINK: KEGG
D00471
CH$LINK: PUBCHEM
CID:4891
CH$LINK: INCHIKEY
FSVJFNAIGNNGKK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4722
CH$LINK: COMPTOX
DTXSID9021182
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.202 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 313.193
MS$FOCUSED_ION: PRECURSOR_M/Z 313.1911
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-00e9-0910000000-412442e38f79438b5893
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0544 C9H7+ 1 115.0542 1.11
117.0578 C8H7N+ 1 117.0573 4.05
117.0698 C9H9+ 1 117.0699 -0.29
118.0721 C4H10N2O2+ 1 118.0737 -13.75
119.0857 C9H11+ 1 119.0855 1.7
128.0622 C10H8+ 1 128.0621 0.9
129.0699 C10H9+ 1 129.0699 0.55
130.0661 C9H8N+ 1 130.0651 7.87
131.0724 C9H9N+ 1 131.073 -4.43
132.0811 C9H10N+ 1 132.0808 2.26
133.0844 C8[13]CH10N+ 1 133.0847 -2.42
143.0737 C10H9N+ 1 143.073 4.98
144.0809 C10H10N+ 1 144.0808 0.63
145.0649 C10H9O+ 1 145.0648 0.63
145.0877 C10H11N+ 1 145.0886 -6.52
146.0966 C10H12N+ 1 146.0964 1.53
147.1001 C9[13]CH12N+ 1 147.1003 -1.62
155.0611 C10H7N2+ 1 155.0604 4.43
158.0971 C11H12N+ 1 158.0964 4.12
159.1004 C11H13N+ 1 159.1043 -24
173.109 C11H13N2+ 1 173.1073 9.83
174.0921 C11H12NO+ 1 174.0913 4.18
175.0953 C10[13]CH12NO+ 1 175.0952 0.4
175.1234 C11H15N2+ 1 175.123 2.49
176.0981 C10H12N2O+ 1 176.0944 20.76
176.1271 C11H16N2+ 1 176.1308 -20.87
185.1086 C12H13N2+ 1 185.1073 6.73
186.0937 C12H12NO+ 1 186.0913 12.94
201.1051 C12H13N2O+ 1 201.1022 14.39
203.1188 C12H15N2O+ 1 203.1179 4.42
204.1219 C11[13]CH15N2O+ 1 204.1218 0.37
256.1703 C17H22NO+ 1 256.1696 2.76
257.1719 C17H23NO+ 1 257.1774 -21.62
285.1987 C18H25N2O+ 1 285.1961 9.1
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
115.0544 1904 23
117.0578 1952 23
117.0698 2516 30
118.0721 520 6
119.0857 476 5
128.0622 5032 60
129.0699 14968 180
130.0661 4876 58
131.0724 4292 51
132.0811 72972 881
133.0844 7136 86
143.0737 956 11
144.0809 7400 89
145.0649 684 8
145.0877 2760 33
146.0966 25900 313
147.1001 3820 46
155.0611 936 11
158.0971 8264 99
159.1004 972 11
173.109 1192 14
174.0921 82652 999
175.0953 11424 138
175.1234 5600 67
176.0981 792 9
176.1271 680 8
185.1086 1280 15
186.0937 764 9
201.1051 448 5
203.1188 35828 433
204.1219 4872 58
256.1703 4128 49
257.1719 912 11
285.1987 896 10
//
