MassBank Record: EQ327106



 Risperidone; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ327106
RECORD_TITLE: Risperidone; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck BDepartment of Environmental Chemistry, Eawag, Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3271

CH$NAME: Risperidone CH$NAME: Pargyline N-oxide CH$NAME: N-benzyl-N-methylprop-2-yn-1-amine oxide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C11H13NO CH$EXACT_MASS: 175.09971 CH$SMILES: C[N+](CC#C)(CC1=CC=CC=C1)[O-] CH$IUPAC: InChI=1S/C11H13NO/c1-3-9-12(2,13)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3 CH$LINK: PUBCHEM 173313 CH$LINK: INCHIKEY NZCJCBZLNHDNCR-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 151316
AC$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 90 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 5.7 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 164.9844 MS$FOCUSED_ION: PRECURSOR_M/Z 176.107 MS$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$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-0006-9000000000-1acf4b4942fb6bf7d2fc PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 63.0228 C5H3+ 1 63.0229 -1.53 65.0385 C5H5+ 1 65.0386 -0.87 70.065 C4H8N+ 1 70.0651 -1.65 84.0444 C4H6NO+ 1 84.0444 -0.12 91.0541 C7H7+ 1 91.0542 -1.28 132.0807 C9H10N+ 1 132.0808 -0.27 136.1121 C9H14N+ 1 136.1121 0.4 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 63.0228 18403.5 1 65.0385 737356.3 77 70.065 11239.6 1 84.0444 56682 5 91.0541 9467072 999 132.0807 10411 1 136.1121 10741.4 1 //