MassBank Record: AU154503

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Fentanyl; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU154503
RECORD_TITLE: Fentanyl; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2015.12.07
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1545

CH$NAME: Fentanyl CH$NAME: N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C22H28N2O CH$EXACT_MASS: 336.2201635 CH$SMILES: CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1 CH$IUPAC: InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3 CH$LINK: CAS 437-38-7 CH$LINK: CHEBI 119915 CH$LINK: KEGG D00320 CH$LINK: PUBCHEM CID:3345 CH$LINK: INCHIKEY PJMPHNIQZUBGLI-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 3228 CH$LINK: COMPTOX DTXSID9023049
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$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 6.1 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$FOCUSED_ION: BASE_PEAK 337.2274 MS$FOCUSED_ION: PRECURSOR_M/Z 337.2274 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3
PK$SPLASH: splash10-000i-0901000000-09bd125eea134f8811a4 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 188.1428 C13H18N+ 1 188.1434 -3.3 189.1459 C12[13]CH18N+ 1 189.1466 -3.7 216.1378 C14H18NO+ 1 216.1383 -2.5 217.1405 C13[13]CH18NO+ 1 217.1454 -17.96 337.2283 C22H29N2O+ 1 337.2274 2.64 338.2312 C21[13]CH29N2O+ 1 338.2307 1.48 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 188.1428 1837628 999 189.1459 156376 85 216.1378 152808 83 217.1415 18756 10 337.2283 264176 144 338.2312 48412 26 //