ACCESSION: MSBNK-Athens_Univ-AU156805
RECORD_TITLE: 9-OH-Risperidone; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 5.5 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$FOCUSED_ION: BASE_PEAK 427.2148
MS$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$SPLASH: splash10-0a4i-0090000000-5a71379b6aa632f43ea0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  110.0598 C6H8NO+ 2 110.06 -1.8
  137.0703 C7H9N2O+ 2 137.0721 -4.8
  165.0647 C8H9N2O2+ 1 165.0659 -7.2
  179.0805 C9H11N2O2+ 1 179.0815 -5.58
  189.1010 C11H13N2O+ 1 189.1022 -6.4
  207.1128 C11H15N2O2+ 4 207.1128 -0.13
  208.1155 C10[13]CH15N2O2+ 1 208.1158 -1.44
  233.1082 C16H13N2+ 2 233.1073 3.6
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  110.0598 6920 4
  137.0703 7816 4
  165.0647 30968 16
  179.0805 50200 26
  189.1010 21396 11
  207.1128 1963708 999
  208.1155 213084 108
  233.1082 3436 2
//