MassBank Record: EQ327108



 Risperidone; LC-ESI-QFT; MS2; CE: 150; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ327108
RECORD_TITLE: Risperidone; LC-ESI-QFT; MS2; CE: 150; 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 150 (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: splash10-014l-9000000000-0066b0a23057d9f242d2 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 51.0227 C4H3+ 1 51.0229 -4.05 53.0022 C3HO+ 1 53.0022 -0.21 53.9974 C2NO+ 1 53.9974 -0.56 62.0151 C5H2+ 1 62.0151 -0.67 63.0229 C5H3+ 1 63.0229 -0.26 64.0305 C5H4+ 1 64.0308 -3.77 65.0385 C5H5+ 1 65.0386 -1.33 67.0543 C5H7+ 1 67.0542 0.8 78.0086 C3N3+ 1 78.0087 -1.07 83.0491 C5H7O+ 1 83.0491 -0.62 89.0385 C7H5+ 1 89.0386 -0.86 90.0464 C7H6+ 1 90.0464 0.2 91.0541 C7H7+ 1 91.0542 -1.17 115.0541 C9H7+ 1 115.0542 -1.27 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 51.0227 8016.8 1 53.0022 96197.7 15 53.9974 21807.4 3 62.0151 49334.4 8 63.0229 421129.2 69 64.0305 6324.6 1 65.0385 6058383.5 999 67.0543 7427 1 78.0086 6893.5 1 83.0491 14441.3 2 89.0385 28780.1 4 90.0464 7391.1 1 91.0541 4879967.5 804 115.0541 8109.8 1 //