ACCESSION: MSBNK-UFZ-WANA0615237762PH
RECORD_TITLE: Risperidone; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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$SPLASH: splash10-0006-1900000000-38320c15757acbeab258
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.054 C4H7+ 1 55.0542 -3.89
  65.0385 FH4N3+ 2 65.0384 1.34
  67.0177 C4H3O+ 1 67.0178 -1.89
  67.0541 FH6N3+ 2 67.054 1.19
  68.0494 C4H6N+ 1 68.0495 -1.55
  69.0334 C4H5O+ 1 69.0335 -1.62
  80.0496 C5H6N+ 2 80.0495 1.23
  82.0651 C5H8N+ 2 82.0651 0.02
  98.0967 C6H12N+ 2 98.0964 2.63
  99.0915 C5H11N2+ 1 99.0917 -1.53
  106.0652 C7H8N+ 2 106.0651 0.74
  107.073 C7H9N+ 2 107.073 0.58
  110.0601 C6H8NO+ 2 110.06 0.36
  120.0805 C8H10N+ 2 120.0808 -2.02
  121.076 C7H9N2+ 1 121.076 -0.21
  123.0918 C7H11N2+ 1 123.0917 0.65
  125.071 C6H9N2O+ 1 125.0709 0.28
  148.1122 C10H14N+ 2 148.1121 1.03
  149.0708 C8H9N2O+ 1 149.0709 -0.84
  150.0789 C8H10N2O+ 1 150.0788 0.58
  163.0867 C9H11N2O+ 1 163.0866 0.66
  163.123 C10H15N2+ 1 163.123 0.42
  167.0812 C8H11N2O2+ 1 167.0815 -2.03
  173.1075 C11H13N2+ 1 173.1073 1.13
  176.0952 C10H12N2O+ 2 176.0944 4.28
  191.118 C11H15N2O+ 1 191.1179 0.56
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  55.054 30635.4 9
  65.0385 11299.9 3
  67.0177 4195.2 1
  67.0541 55316.4 17
  68.0494 52443.6 16
  69.0334 313299.1 96
  80.0496 4801.2 1
  82.0651 299297.4 92
  98.0967 3904.5 1
  99.0915 4428.4 1
  106.0652 6644.1 2
  107.073 24852.7 7
  110.0601 548054.3 168
  120.0805 5361.8 1
  121.076 3757.3 1
  123.0918 16807.1 5
  125.071 22374.8 6
  148.1122 52442.6 16
  149.0708 4981.1 1
  150.0789 63883.9 19
  163.0867 75340.6 23
  163.123 69285 21
  167.0812 3565.2 1
  173.1075 5358.6 1
  176.0952 3612.8 1
  191.118 3241539.2 999
//