MassBank Record: AU120705

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Droperidol; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU120705
RECORD_TITLE: Droperidol; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2016.02.21
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 50 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$CHROMATOGRAPHY: RETENTION_TIME 6.411 min AC$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 380.1808 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$SPLASH: splash10-00xr-0900000000-f910b21f009854002b17 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 123.0254 C7H4FO+ 3 123.0241 10.85 124.0282 C6[13]CH4FO+ 1 124.028 1.72 165.0723 C10H10FO+ 3 165.071 8.05 166.0759 C8H9FN3+ 4 166.0775 -9.86 167.0773 C7[13]CH9FN3+ 1 167.0814 -24.8 172.0633 C10H8N2O+ 2 172.0631 1.14 187.0881 C8H12FN2O2+ 3 187.0877 2.12 194.0994 C11H13FNO+ 2 194.0976 9.63 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 123.0254 184192 999 124.0282 12028 65 165.0723 141580 767 166.0759 12604 68 167.0773 1184 6 172.0633 932 5 187.0881 2032 11 194.0994 1404 7 //