ACCESSION: MSBNK-Eawag-EQ327108
RECORD_TITLE: Risperidone; LC-ESI-QFT; MS2; CE: 150; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, 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$LINK: PUBCHEM CID:173313
CH$LINK: INCHIKEY NZCJCBZLNHDNCR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 151316
CH$LINK: COMPTOX DTXSID30891509

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
//