ACCESSION: MSBNK-CASMI_2016-SM851301
RECORD_TITLE: Risperidone; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8513

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$EXACT_MASS: 410.21180
CH$SMILES: CC1=C(CCN2CCC(CC2)c2noc3cc(F)ccc23)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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.132 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 411.2188
MS$FOCUSED_ION: PRECURSOR_M/Z 411.2191
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0006-0900300000-2ca53f2d737c37046831
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0543 C5H7+ 2 67.0542 1.18
  69.0335 C4H5O+ 1 69.0335 0.74
  82.0651 C5H8N+ 2 82.0651 -0.13
  107.0728 C2H8FN4+ 2 107.0728 0.38
  110.06 C6H8NO+ 2 110.06 -0.25
  148.112 C5H13FN4+ 2 148.1119 0.54
  150.0788 C8H10N2O+ 1 150.0788 -0.05
  163.0867 C9H11N2O+ 1 163.0866 0.9
  163.1229 C10H15N2+ 1 163.123 -0.56
  191.1178 C11H15N2O+ 1 191.1179 -0.47
  411.2191 C23H28FN4O2+ 1 411.2191 0.14
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  67.0543 264661.3 1
  69.0335 1351761.5 7
  82.0651 1491235.4 7
  107.0728 226501.7 1
  110.06 3720044.2 19
  148.112 613605.6 3
  150.0788 216886.1 1
  163.0867 623507 3
  163.1229 992431.8 5
  191.1178 192843184 999
  411.2191 88021760 455
//