ACCESSION: MSBNK-UFZ-WANA0615213166PH
RECORD_TITLE: Risperidone; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

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$EXACT_MASS: 410.211804324
CH$SMILES: CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1
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: KEGG D00426
CH$LINK: PUBCHEM CID:5073
CH$LINK: INCHIKEY RAPZEAPATHNIPO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4895
CH$LINK: COMPTOX DTXSID8045193

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-425
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.085 min

MS$FOCUSED_ION: BASE_PEAK 411.2202
MS$FOCUSED_ION: PRECURSOR_M/Z 411.2191
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 28189378
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2

PK$SPLASH: splash10-0006-0900000000-628daca190b81cfc106e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.054 C4H7+ 1 55.0542 -4.1
  68.0493 C4H6N+ 1 68.0495 -2.11
  69.0334 C4H5O+ 1 69.0335 -1.62
  82.0651 C5H8N+ 2 82.0651 -0.08
  98.0965 C6H12N+ 2 98.0964 0.37
  107.0732 C7H9N+ 2 107.073 1.87
  110.0601 C6H8NO+ 2 110.06 0.29
  120.0813 C8H10N+ 2 120.0808 4.65
  123.0919 C7H11N2+ 1 123.0917 2.08
  125.0711 C6H9N2O+ 1 125.0709 1.08
  148.1123 C10H14N+ 2 148.1121 1.24
  150.0789 C8H10N2O+ 1 150.0788 0.58
  163.0866 C9H11N2O+ 1 163.0866 -0.09
  163.1231 C10H15N2+ 1 163.123 0.51
  191.118 C11H15N2O+ 1 191.1179 0.4
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  55.054 19016.1 2
  68.0493 29916.6 3
  69.0334 230757.1 28
  82.0651 243726 29
  98.0965 10493.6 1
  107.0732 24646.9 2
  110.0601 627455.4 76
  120.0813 8475.6 1
  123.0919 14544.5 1
  125.0711 23816.5 2
  148.1123 73909.1 8
  150.0789 46695.5 5
  163.0866 85299.6 10
  163.1231 94978.8 11
  191.118 8223441.5 999
//