ACCESSION: MSBNK-Athens_Univ-AU120708
RECORD_TITLE: Droperidol; LC-ESI-QTOF; MS2; HILIC; CE: 20 eV; R=35000; [M+H]+
DATE: 2016.02.25
AUTHORS: Nikiforos Alygizakis, 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: 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$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.355 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 324.2075
MS$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$SPLASH: splash10-0006-0900000000-a5c63681f5163c131e2b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  123.0236 C7H4FO+ 3 123.0241 -4.2
  165.0707 C10H10FO+ 3 165.071 -1.79
  166.0739 C9[13]CH10FO+ 1 166.0749 -6.24
  187.0866 C11H11N2O+ 2 187.0866 -0.11
  194.0978 C11H13FNO+ 2 194.0976 0.95
  195.1004 C9H13N3O2+ 2 195.1002 1.12
  196.1034 C8[13]CH13N3O2+ 1 196.1041 -3.72
  380.1772 C22H23FN3O2+ 1 380.1769 0.73
  381.18 C21[13]CH23FN3O2+ 1 381.1808 -2.07
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  123.0236 12876 25
  165.0707 202976 399
  166.0739 22872 44
  187.0866 4960 9
  194.0978 507808 999
  195.1004 61964 121
  196.1034 4132 8
  380.1772 44876 88
  381.18 11420 22
//