ACCESSION: MSBNK-Athens_Univ-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$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$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 6.381 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$FOCUSED_ION: BASE_PEAK 411.2207
MS$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
//