ACCESSION: MSBNK-UFZ-WANA061525AF82PH
RECORD_TITLE: Risperidone; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0006-3900000000-3b20b58ecc1be678d000
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.054 C4H7+ 1 55.0542 -4.24
  65.0385 FH4N3+ 2 65.0384 1.34
  67.0177 C4H3O+ 1 67.0178 -1.55
  67.0416 C4H5N+ 1 67.0417 -1.29
  67.0541 FH6N3+ 2 67.054 0.74
  68.0493 C4H6N+ 1 68.0495 -2
  69.0334 C4H5O+ 1 69.0335 -1.95
  80.0494 C5H6N+ 2 80.0495 -1.16
  82.0651 C5H8N+ 2 82.0651 -0.26
  99.0916 C5H11N2+ 1 99.0917 -0.76
  106.0651 C7H8N+ 2 106.0651 -0.06
  107.073 C7H9N+ 2 107.073 0.3
  110.0601 C6H8NO+ 2 110.06 0.16
  120.0809 C8H10N+ 2 120.0808 1.09
  121.076 C7H9N2+ 1 121.076 -0.4
  123.0917 C7H11N2+ 1 123.0917 0.4
  124.0756 C2H9FN4O+ 2 124.0755 0.58
  125.071 C6H9N2O+ 1 125.0709 0.22
  148.1122 C10H14N+ 2 148.1121 0.73
  149.0711 C8H9N2O+ 1 149.0709 1
  150.0788 C8H10N2O+ 1 150.0788 0.07
  163.0866 C9H11N2O+ 1 163.0866 0.1
  163.123 C10H15N2+ 1 163.123 0.23
  167.0816 C8H11N2O2+ 1 167.0815 0.62
  173.1066 C11H13N2+ 1 173.1073 -4.25
  176.0943 C10H12N2O+ 1 176.0944 -0.74
  191.118 C11H15N2O+ 1 191.1179 0.32
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  55.054 34034.3 34
  65.0385 9288.5 9
  67.0177 3831.4 3
  67.0416 2647.1 2
  67.0541 45670.6 45
  68.0493 51340.6 51
  69.0334 232632.6 233
  80.0494 3942 3
  82.0651 218525.8 219
  99.0916 3588.6 3
  106.0651 4700.2 4
  107.073 14760.7 14
  110.0601 301781.4 303
  120.0809 4930.8 4
  121.076 3883.1 3
  123.0917 9757.2 9
  124.0756 4308.7 4
  125.071 19418.6 19
  148.1122 22771.7 22
  149.0711 4098.2 4
  150.0788 50513.9 50
  163.0866 40554.2 40
  163.123 29363 29
  167.0816 2474 2
  173.1066 2248.1 2
  176.0943 2864.5 2
  191.118 993348.9 999
//