ACCESSION: MSBNK-Eawag-EQ367904
RECORD_TITLE: Droperidol; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3679

CH$NAME: Droperidol
CH$NAME: 3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₂H₂₂FN₃O₂
CH$EXACT_MASS: 379.16961
CH$SMILES: C1CN(CC=C1N2C3=CC=CC=C3NC2=O)CCCC(=O)C4=CC=C(C=C4)F
CH$IUPAC: InChI=1S/C22H22FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-11H,3,6,12-15H2,(H,24,28)
CH$LINK: CAS 548-73-2
CH$LINK: CHEBI 4717
CH$LINK: PUBCHEM CID:3168
CH$LINK: INCHIKEY RMEDXOLNCUSCGS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3056
CH$LINK: COMPTOX DTXSID6022973

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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 5.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 380.176
MS$FOCUSED_ION: PRECURSOR_M/Z 380.1769
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$SPLASH: splash10-00xr-0900000000-01bdbb9758cd0acb8864
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.015 C4H2+ 1 50.0151 -1.43
  75.0225 CH2FN3+ 1 75.0227 -2.76
  95.0289 C6H4F+ 1 95.0292 -2.68
  109.0447 C7H6F+ 1 109.0448 -0.87
  113.0396 C6H6FO+ 1 113.0397 -1.06
  123.024 C7H4FO+ 1 123.0241 -0.4
  144.081 C10H10N+ 1 144.0808 1.28
  145.0886 C10H11N+ 1 145.0886 0.27
  159.0916 C10H11N2+ 1 159.0917 -0.6
  165.071 C10H10FO+ 1 165.071 0
  172.0631 C10H8N2O+ 1 172.0631 -0.26
  173.0711 C10H9N2O+ 1 173.0709 1.22
  187.0866 C11H11N2O+ 1 187.0866 0.06
  194.0976 C11H13FNO+ 1 194.0976 0.37
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  50.015 155935 1
  75.0225 244886.1 1
  95.0289 704314 5
  109.0447 313723.3 2
  113.0396 403405.3 3
  123.024 131702208 999
  144.081 209219.7 1
  145.0886 170402.7 1
  159.0916 153137.7 1
  165.071 122403144 928
  172.0631 317059.2 2
  173.0711 140548.3 1
  187.0866 1290752.2 9
  194.0976 814597 6
//