MassBank Record: AU150511



 Risperidone; LC-ESI-QTOF; MS2; HILIC; CE: 50 eV; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AU150511
RECORD_TITLE: Risperidone; LC-ESI-QTOF; MS2; HILIC; CE: 50 eV; R=35000; [M+H]+
DATE: 2016.02.25
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 1505

CH$NAME: Risperidone CH$NAME: 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C23H27FN4O2 CH$EXACT_MASS: 410.2118043 CH$SMILES: Cc1c(c(=O)n2c(n1)CCCC2)CCN3CCC(CC3)c4c5ccc(cc5on4)F CH$IUPAC: InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3 CH$LINK: CAS 106266-06-2 CH$LINK: CHEBI 8871 CH$LINK: PUBCHEM CID:5073 CH$LINK: INCHIKEY RAPZEAPATHNIPO-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 4895 CH$LINK: COMPTOX DTXSID8045193
AC$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, Water 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$CHROMATOGRAPHY: RETENTION_TIME 6.381 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water with 0.01% formic acid and 1mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 411.2207 MS$FOCUSED_ION: PRECURSOR_M/Z 411.2191 MS$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$SPLASH: splash10-0006-0900000000-be71cda37d1eae91bd98 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 110.0604 C6H8NO+ 4 110.06 3.33 123.0915 C7H11N2+ 2 123.0917 -1.16 125.0708 C6H9N2O+ 2 125.0709 -1.18 148.1121 C10H14N+ 3 148.1121 0.49 149.0708 C8H9N2O+ 2 149.0709 -1.09 150.0788 C8H10N2O+ 2 150.0788 0.1 163.0866 C9H11N2O+ 2 163.0866 0.07 163.1231 C10H15N2+ 2 163.123 0.88 164.0894 C8[13]CH11N2O+ 1 164.0905 -6.46 164.1264 C9[13]CH15N2+ 1 164.1269 -3.17 191.1198 C8H16FN2O2+ 3 191.119 4.14 192.1218 C12H15FN+ 2 192.1183 17.96 193.1242 C11[13]CH15FN+ 1 193.1222 10.57 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 110.0604 28752 11 123.0915 13160 5 125.0708 31160 12 148.1121 134048 53 149.0708 14600 5 150.0788 131376 52 163.0866 208032 82 163.1231 196260 77 164.0894 15632 6 164.1264 18836 7 191.1198 2514188 999 192.1218 2418288 960 193.1242 122408 48 //