ACCESSION: MSBNK-Athens_Univ-AU120702
RECORD_TITLE: Droperidol; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2016.02.20
AUTHORS: Nikiforos Alygizakis, Reza Aalizadeh, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1207

CH$NAME: Droperidol
CH$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: 379.1696052
CH$SMILES: c1ccc2c(c1)nc(n2C3=CCN(CC3)CCCC(=O)c4ccc(cc4)F)O
CH$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$LINK: KEGG D00308
CH$LINK: PUBCHEM CID:3168
CH$LINK: INCHIKEY RMEDXOLNCUSCGS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3056
CH$LINK: COMPTOX DTXSID6022973

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.382 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 380.1789
MS$FOCUSED_ION: PRECURSOR_M/Z 380.1769
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10

PK$SPLASH: splash10-0006-0900000000-418e20f120e395aac71a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  123.0242 C7H4FO+ 3 123.0241 0.79
  165.0714 C10H10FO+ 3 165.071 2.34
  166.0748 C9[13]CH10FO+ 1 166.0749 -0.67
  187.0873 C8H12FN2O2+ 3 187.0877 -2.41
  194.0987 C11H13FNO+ 2 194.0976 5.64
  195.1012 C9H13N3O2+ 3 195.1002 4.73
  196.1051 C8[13]CH13N3O2+ 1 196.1041 4.95
  380.1792 C22H23FN3O2+ 1 380.1769 6.14
  381.1828 C21[13]CH23FN3O2+ 1 381.1808 5.41
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  123.0242 5852 22
  165.0714 91560 357
  166.0748 9960 38
  187.0873 2564 10
  194.0987 255716 999
  195.1012 25040 97
  196.1051 1664 6
  380.1792 21560 84
  381.1828 5988 23
//