ACCESSION: MSBNK-Athens_Univ-AU220211
RECORD_TITLE: Praziquantel; LC-ESI-QTOF; MS2; HILIC; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 1.529 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$FOCUSED_ION: BASE_PEAK 313.194
MS$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-ba11ea3da886c3c7426b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0551 C9H7+ 1 115.0542 7.4
116.06 C4H8N2O2+ 2 116.058 17.18
117.0576 C8H7N+ 1 117.0573 2.85
117.0707 C9H9+ 1 117.0699 7.2
127.0564 C10H7+ 1 127.0542 16.94
128.0629 C10H8+ 1 128.0621 6.52
129.0703 C10H9+ 1 129.0699 3.55
130.066 C9H8N+ 1 130.0651 6.98
131.0737 C9H9N+ 1 131.073 5.43
132.0816 C9H10N+ 1 132.0808 6.15
133.0847 C8[13]CH10N+ 1 133.0847 0.05
144.0816 C10H10N+ 1 144.0808 5.48
145.066 C10H9O+ 1 145.0648 8.5
145.0888 C10H11N+ 1 145.0886 1.56
146.0972 C10H12N+ 1 146.0964 5.28
147.1004 C9[13]CH12N+ 1 147.1003 0.7
155.0613 C10H7N2+ 1 155.0604 6.13
156.0821 C11H10N+ 1 156.0808 8.72
158.0972 C11H12N+ 1 158.0964 5.08
159.1001 C10[13]CH12N+ 1 159.1003 -1.37
173.108 C11H13N2+ 1 173.1073 4.08
174.0924 C11H12NO+ 1 174.0913 5.95
175.0956 C10[13]CH12NO+ 1 175.0952 1.9
175.1238 C11H15N2+ 1 175.123 4.67
176.0982 C9[13]C2H12NO+ 1 176.0986 -2.2
176.1261 C10[13]CH15N2+ 1 176.1269 -4.46
185.1071 C12H13N2+ 1 185.1073 -1.01
186.0918 C12H12NO+ 1 186.0913 2.51
203.1193 C12H15N2O+ 1 203.1179 7.01
204.1221 C11[13]CH15N2O+ 1 204.1218 1.64
205.1244 C13H17O2+ 1 205.1223 10.25
256.172 C17H22NO+ 1 256.1696 9.38
257.175 C16[13]CH22NO+ 1 257.1735 5.73
285.2011 C18H25N2O+ 1 285.1961 17.26
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
115.0551 2188 20
116.06 544 5
117.0576 1996 18
117.0707 3176 29
127.0564 552 5
128.0629 5648 51
129.0703 19448 178
130.066 6700 61
131.0737 5116 47
132.0816 101684 935
133.0847 8468 77
144.0816 10512 96
145.066 1036 9
145.0888 4000 36
146.0972 30788 283
147.1004 5168 47
155.0613 1028 9
156.0821 572 5
158.0972 9936 91
159.1001 1264 11
173.108 2444 22
174.0924 108644 999
175.0956 14488 133
175.1238 5344 49
176.0982 908 8
176.1261 584 5
185.1071 2652 24
186.0918 1056 9
203.1193 48204 443
204.1221 5880 54
205.1244 640 5
256.172 4852 44
257.175 984 9
285.2011 844 7
//
