ACCESSION: MSBNK-Athens_Univ-AU156809
RECORD_TITLE: 9-OH-Risperidone; LC-ESI-QTOF; MS2; HILIC; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 18.667 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$FOCUSED_ION: BASE_PEAK 233.1375
MS$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$SPLASH: splash10-0udi-0809000000-a4a7d271d3152c1cd12c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  171.0023 C9FN2O+ 2 170.9989 19.89
  183.1348 C9H17N3O+ 4 183.1366 -9.71
  189.0147 C14H2F+ 2 189.0135 6.5
  301.1417 C16H19N3O3+ 7 301.1421 -1.42
  302.1469 C22H19F+ 7 302.1465 1.29
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  171.0023 336 322
  183.1348 308 295
  189.0147 648 622
  301.1417 1040 999
  302.1469 328 315
//