MassBank Record: AU120708

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Droperidol; LC-ESI-QTOF; MS2; HILIC; CE: 20 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: 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$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100 mm, Waters AC$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 //