MassBank Record: AU156802

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9-OH-Risperidone; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU156802
RECORD_TITLE: 9-OH-Risperidone; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2015.12.07
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1568

CH$NAME: 9-OH-Risperidone CH$NAME: Paliperidone CH$NAME: 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C23H27FN4O3 CH$EXACT_MASS: 426.2067189 CH$SMILES: CC1=C(CCN2CCC(CC2)C2=NOC3=CC(F)=CC=C23)C(=O)N2CCCC(O)C2=N1 CH$IUPAC: InChI=1S/C23H27FN4O3/c1-14-17(23(30)28-9-2-3-19(29)22(28)25-14)8-12-27-10-6-15(7-11-27)21-18-5-4-16(24)13-20(18)31-26-21/h4-5,13,15,19,29H,2-3,6-12H2,1H3 CH$LINK: CAS 144598-75-4 CH$LINK: CHEBI 83804 CH$LINK: KEGG D05339 CH$LINK: PUBCHEM CID:115237 CH$LINK: INCHIKEY PMXMIIMHBWHSKN-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 103109
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV AC$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 5.4 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$FOCUSED_ION: BASE_PEAK 427.2143 MS$FOCUSED_ION: PRECURSOR_M/Z 427.214 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3
PK$SPLASH: splash10-004i-0010900000-dfa5205279a00e3db1e5 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 207.1125 C11H15N2O2+ 4 207.1128 -1.51 233.1080 C16H13N2+ 2 233.1073 3.1 427.2153 C23H28FN4O3+ 1 427.214 2.96 428.2178 C22[13]CH28FN4O3+ 1 428.2170 1.87 429.2203 C21[13]C2H28FN4O3+ 1 429.2198 1.16 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 207.1125 540628 221 233.1080 4060 2 427.2153 2434816 999 428.2178 583624 239 429.2203 53284 21 //