MassBank Record: AU154504

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Fentanyl; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU154504
RECORD_TITLE: Fentanyl; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$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$FOCUSED_ION: BASE_PEAK 337.228 MS$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$SPLASH: splash10-000i-0900000000-2c34993eade063cb426f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 117.0566 C8H7N+ 1 117.0573 -6.08 117.0691 C9H9+ 1 117.0699 -6.25 120.0799 C8H10N+ 1 120.0808 -7.58 130.0639 C9H8N+ 1 130.0651 -9.16 132.08 C9H10N+ 1 132.0808 -6.02 133.0831 C4H11N3O2+ 1 133.0846 -11.31 134.0956 C9H12N+ 1 134.0964 -5.99 135.0988 C4H13N3O2+ 1 135.1002 -10.61 146.0954 C10H12N+ 1 146.0964 -7.24 147.0992 C5H13N3O2+ 1 147.1002 -7.13 150.0903 C9H12NO+ 1 150.0913 -6.77 160.1112 C11H14N+ 1 160.1121 -5.32 188.1428 C13H18N+ 1 188.1434 -3.11 189.1457 C8H19N3O2+ 1 189.1472 -7.76 190.1489 C11[13]C2H18N+ 1 190.1506 -9.38 216.1374 C14H18NO+ 1 216.1383 -4.27 217.1413 C13[13]CH18NO+ 1 217.1422 -4.31 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 117.0566 4868 8 117.0691 4356 7 120.0799 4316 7 130.0639 3488 6 132.08 119504 208 133.0831 11988 20 134.0956 68684 119 135.0988 6388 11 146.0954 31568 54 147.0992 3420 5 150.0903 9368 16 160.1112 6572 11 188.1428 573892 999 189.1457 63956 111 190.1489 3300 5 216.1374 41476 72 217.1413 5560 9 //