ACCESSION: MSBNK-Eawag-EQ327109
RECORD_TITLE: Risperidone; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$SPLASH: splash10-014i-9000000000-af128f1cbcd3e46af179
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.015 C4H2+ 1 50.0151 -1.83
  51.0228 C4H3+ 1 51.0229 -2.28
  53.0022 C3HO+ 1 53.0022 -0.02
  53.9974 C2NO+ 1 53.9974 -0.37
  61.0072 C5H+ 1 61.0073 -0.6
  62.0151 C5H2+ 1 62.0151 -0.19
  63.0229 C5H3+ 1 63.0229 -0.26
  65.0385 C5H5+ 1 65.0386 -1.33
  67.0542 C5H7+ 1 67.0542 0.2
  75.0228 C6H3+ 1 75.0229 -1.42
  78.0085 C3N3+ 1 78.0087 -1.97
  79.0178 C5H3O+ 1 79.0178 -0.65
  83.0491 C5H7O+ 1 83.0491 -0.74
  89.0385 C7H5+ 1 89.0386 -0.75
  90.0464 C7H6+ 1 90.0464 -0.35
  91.0542 C7H7+ 1 91.0542 -0.84
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  50.015 6779.1 1
  51.0228 7194.3 1
  53.0022 235279.7 39
  53.9974 47715.5 7
  61.0072 26401.7 4
  62.0151 167798.3 28
  63.0229 783757.8 131
  65.0385 5971829.5 999
  67.0542 7516.2 1
  75.0228 10371.4 1
  78.0085 13561 2
  79.0178 16901.3 2
  83.0491 16044.6 2
  89.0385 50282.7 8
  90.0464 7912 1
  91.0542 2047406.6 342
//