ACCESSION: MSBNK-Eawag-EQ327101
RECORD_TITLE: Risperidone; LC-ESI-QFT; MS2; CE: 15; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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$SPLASH: splash10-002f-9600000000-ec718d94407b982fef0b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  60.0444 C2H6NO+ 1 60.0444 0
  68.0495 C4H6N+ 1 68.0495 -0.23
  70.0651 C4H8N+ 1 70.0651 -0.37
  79.0542 C6H7+ 1 79.0542 -0.08
  84.0444 C4H6NO+ 1 84.0444 0.12
  91.0542 C7H7+ 1 91.0542 -0.07
  107.0492 C7H7O+ 1 107.0491 0.36
  111.0441 C6H7O2+ 1 111.0441 0.4
  115.0754 C6H11O2+ 1 115.0754 0.3
  117.0699 C9H9+ 1 117.0699 0.28
  141.0907 C8H13O2+ 1 141.091 -1.89
  146.0965 C10H12N+ 1 146.0964 0.37
  148.112 C10H14N+ 1 148.1121 -0.44
  158.0968 C11H12N+ 1 158.0964 2.18
  159.1048 C11H13N+ 1 159.1043 3.51
  176.107 C11H14NO+ 1 176.107 0.05
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  60.0444 5402.3 6
  68.0495 2402.4 2
  70.0651 11414.8 12
  79.0542 1597.1 1
  84.0444 180472.7 204
  91.0542 882911.1 999
  107.0492 2486.5 2
  111.0441 2362.2 2
  115.0754 2125.2 2
  117.0699 6467.4 7
  141.0907 2775.6 3
  146.0965 2003.9 2
  148.112 24895.7 28
  158.0968 911.3 1
  159.1048 3146.3 3
  176.107 689668.1 780
//