ACCESSION: MSBNK-Athens_Univ-AU220212
RECORD_TITLE: Praziquantel; LC-ESI-QTOF; MS2; HILIC; CE: 50 eV; R=35000; [M+H]+
DATE: 2016.02.26
AUTHORS: Nikiforos Alygizakis, 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$LINK: PUBCHEM
CID:4891
CH$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$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.515 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 313.1935
MS$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: splash10-0089-0900000000-1f2dfa6d7b4035342cb7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0547 C9H7+ 1 115.0542 4.49
116.0587 C4H8N2O2+ 1 116.058 5.43
117.0581 C8H7N+ 1 117.0573 6.47
117.0703 C9H9+ 1 117.0699 3.43
118.064 C8H8N+ 1 118.0651 -9.16
118.0732 C4H10N2O2+ 1 118.0737 -4.09
119.0851 C9H11+ 1 119.0855 -3.87
127.0544 C10H7+ 1 127.0542 1.47
128.0622 C10H8+ 1 128.0621 1.09
129.0702 C10H9+ 1 129.0699 2.18
130.0659 C9H8N+ 1 130.0651 5.76
131.0731 C9H9N+ 1 131.073 1.22
132.0813 C9H10N+ 1 132.0808 4.31
133.0843 C8[13]CH10N+ 1 133.0847 -2.72
143.073 C10H9N+ 1 143.073 0.2
144.0813 C10H10N+ 1 144.0808 3.37
145.0649 C10H9O+ 1 145.0648 0.7
145.0886 C10H11N+ 1 145.0886 0.14
146.097 C10H12N+ 1 146.0964 3.81
147.1004 C9[13]CH12N+ 1 147.1003 0.17
155.0612 C10H7N2+ 1 155.0604 5.02
156.0835 C11H10N+ 1 156.0808 17.73
158.0973 C11H12N+ 1 158.0964 5.3
159.1004 C11H13N+ 1 159.1043 -23.91
173.1089 C11H13N2+ 1 173.1073 8.86
174.092 C11H12NO+ 1 174.0913 3.73
175.0957 C10[13]CH12NO+ 1 175.0952 2.7
175.1221 C11H15N2+ 1 175.123 -5.01
176.0986 C10H12N2O+ 1 176.0944 23.85
185.1073 C12H13N2+ 1 185.1073 -0.16
186.0923 C12H12NO+ 1 186.0913 5.24
203.1197 C12H15N2O+ 1 203.1179 8.94
204.1223 C12H16N2O+ 1 204.1257 -16.69
256.1699 C17H22NO+ 1 256.1696 1.14
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
115.0547 3864 56
116.0587 684 10
117.0581 4336 63
117.0703 4148 61
118.064 544 8
118.0732 504 7
119.0851 448 6
127.0544 920 13
128.0622 8848 130
129.0702 21528 316
130.0659 8932 131
131.0731 7028 103
132.0813 67848 999
133.0843 6668 98
143.073 1176 17
144.0813 8168 120
145.0649 1572 23
145.0886 6972 102
146.097 20680 304
147.1004 3180 46
155.0612 1616 23
156.0835 428 6
158.0973 4312 63
159.1004 920 13
173.1089 1060 15
174.092 43208 636
175.0957 5328 78
175.1221 708 10
176.0986 368 5
185.1073 1364 20
186.0923 428 6
203.1197 3848 56
204.1223 784 11
256.1699 1184 17
//
