MassBank Record: AU156808

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9-OH-Risperidone; LC-ESI-QTOF; MS2; HILIC; CE: 20 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU156808
RECORD_TITLE: 9-OH-Risperidone; LC-ESI-QTOF; MS2; HILIC; CE: 20 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 1568

CH$NAME: 9-OH-Risperidone CH$NAME: 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-9-hydroxy-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C22H25FN4O3 CH$EXACT_MASS: 412.1910689 CH$SMILES: C1=C(CCN2CCC(CC2)C2=NOC3=CC(F)=CC=C23)C(=O)N2CCCC(O)C2=N1 CH$IUPAC: InChI=1S/C22H25FN4O3/c23-16-3-4-17-19(12-16)30-25-20(17)14-5-9-26(10-6-14)11-7-15-13-24-21-18(28)2-1-8-27(21)22(15)29/h3-4,12-14,18,28H,1-2,5-11H2 CH$LINK: CAS 144598-75-4 CH$LINK: PUBCHEM CID:57568992 CH$LINK: INCHIKEY CSQXUYGPAMNXJT-UHFFFAOYSA-N
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$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100 mm, Waters AC$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 1.014 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$FOCUSED_ION: BASE_PEAK 226.9506 MS$FOCUSED_ION: PRECURSOR_M/Z 413.1983 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: splash10-114i-0109400000-17a40a59a1a249f82330 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 151.0957 C4H13N3O3+ 4 151.0951 3.41 301.1411 C16H19N3O3+ 7 301.1421 -3.27 355.1516 C22H19N4O+ 4 355.1553 -10.62 371.1635 C20H22FN3O3+ 1 371.164 -1.29 413.1916 C22H26FN4O3+ 1 413.1983 -16.32 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 151.0957 568 446 301.1411 820 644 355.1516 1228 964 371.1635 620 486 413.1916 1272 999 //