ACCESSION: MSBNK-Athens_Univ-AU220205
RECORD_TITLE: Praziquantel; LC-ESI-QTOF; MS2; CE: 50 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 50 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$CHROMATOGRAPHY: RETENTION_TIME 9.177 min
AC$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$SPLASH: splash10-0089-0900000000-b663739905edd86c61cb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0544 C9H7+ 1 115.0542 1.54
116.0591 C4H8N2O2+ 1 116.058 9.1
117.0575 C8H7N+ 1 117.0573 1.96
117.0698 C9H9+ 1 117.0699 -0.33
118.0637 C8H8N+ 1 118.0651 -12.33
118.0731 C4H10N2O2+ 1 118.0737 -5.28
119.0848 C9H11+ 1 119.0855 -6.39
127.0537 C10H7+ 1 127.0542 -4.09
128.0623 C10H8+ 1 128.0621 1.82
129.0699 C10H9+ 1 129.0699 0.11
130.0655 C9H8N+ 1 130.0651 2.72
131.0727 C9H9N+ 1 131.073 -1.68
132.0811 C9H10N+ 1 132.0808 2.15
133.0842 C8[13]CH10N+ 1 133.0847 -3.9
143.0735 C10H9N+ 1 143.073 3.87
144.0809 C10H10N+ 1 144.0808 1.07
145.0651 C10H9O+ 1 145.0648 2.06
145.0884 C10H11N+ 1 145.0886 -1.1
146.0967 C10H12N+ 1 146.0964 2.22
147.1001 C9[13]CH12N+ 1 147.1003 -1.74
155.0603 C10H7N2+ 1 155.0604 -0.43
156.0807 C11H10N+ 1 156.0808 -0.44
158.0966 C11H12N+ 1 158.0964 1.16
159.1004 C11H13N+ 1 159.1043 -23.95
160.0765 C10H10NO+ 1 160.0757 5.36
171.0927 C11H11N2+ 1 171.0917 6.08
173.1084 C11H13N2+ 1 173.1073 6.06
174.0921 C11H12NO+ 1 174.0913 4.29
175.0954 C10[13]CH12NO+ 1 175.0952 1.1
175.1247 C11H15N2+ 1 175.123 10.08
176.0987 C10H12N2O+ 1 176.0944 24.19
185.1077 C12H13N2+ 1 185.1073 2.2
203.1181 C12H15N2O+ 1 203.1179 1.05
204.122 C12H16N2O+ 1 204.1257 -18
256.1736 C17H22NO+ 1 256.1696 15.51
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
115.0544 3700 56
116.0591 608 9
117.0575 3360 51
117.0698 4060 62
118.0637 740 11
118.0731 612 9
119.0848 604 9
127.0537 1212 18
128.0623 8528 130
129.0699 17944 274
130.0655 8280 126
131.0727 5808 88
132.0811 65268 999
133.0842 6672 102
143.0735 600 9
144.0809 7292 111
145.0651 1180 18
145.0884 5544 84
146.0967 21160 323
147.1001 2596 39
155.0603 1328 20
156.0807 580 8
158.0966 5040 77
159.1004 704 10
160.0765 456 6
171.0927 396 6
173.1084 896 13
174.0921 42104 644
175.0954 5776 88
175.1247 472 7
176.0987 432 6
185.1077 1272 19
203.1181 3556 54
204.122 440 6
256.1736 832 12
//
