MassBank Record: AU150505



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

ACCESSION: AU150505
RECORD_TITLE: Risperidone; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2016.02.21
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 1505

CH$NAME: Risperidone CH$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$LINK: KEGG D00426 CH$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 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$CHROMATOGRAPHY: RETENTION_TIME 6.146 min AC$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 411.228 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$SPLASH: splash10-0006-0900000000-d0dcf9d7f61a2c2bc652 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 125.0722 C3H10FN2O2+ 2 125.0721 0.6 148.1137 C7H15FNO+ 3 148.1132 2.93 150.0803 C5H11FN2O2+ 3 150.0799 2.29 163.0884 C6H12FN2O2+ 3 163.0877 4.04 163.125 C7H16FN2O+ 2 163.1241 5.33 191.1221 C13H16F+ 3 191.1231 -5.11 192.1236 C11H16N2O+ 2 192.1257 -10.77 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 125.0722 17256 6 148.1137 72812 28 150.0803 67704 26 163.0884 98612 39 163.125 112052 44 191.1221 2512196 999 192.1236 1927592 766 //