MassBank Record: AU154505

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Fentanyl; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU154505
RECORD_TITLE: Fentanyl; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV AC$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 6.1 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$FOCUSED_ION: BASE_PEAK 337.2278 MS$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$SPLASH: splash10-001r-0900000000-beb72ea99dc9c125d29b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 115.0534 C9H7+ 1 115.0542 -7.52 116.058 C4H8N2O2+ 1 116.058 -0.28 117.0567 C8H7N+ 1 117.0573 -4.81 117.0686 C9H9+ 1 117.0699 -10.83 118.0631 C8H8N+ 1 118.0651 -17.49 119.0725 C8H9N+ 1 119.073 -3.63 119.0856 C9H11+ 1 119.0855 0.31 120.0807 C8H10N+ 1 120.0808 -0.26 121.0827 C3H11N3O2+ 1 121.0846 -15.6 128.0609 C10H8+ 1 128.0621 -8.96 129.0689 C10H9+ 1 129.0699 -7.24 130.0643 C9H8N+ 1 130.0651 -6.64 131.0718 C9H9N+ 1 131.073 -8.68 132.0801 C9H10N+ 1 132.0808 -5.11 133.0832 C4H11N3O2+ 1 133.0846 -10.6 134.0955 C9H12N+ 1 134.0964 -7 135.099 C4H13N3O2+ 1 135.1002 -9.29 144.0798 C10H10N+ 1 144.0808 -6.46 145.086 C10H11N+ 1 145.0886 -17.72 146.0954 C10H12N+ 1 146.0964 -6.73 147.1001 C5H13N3O2+ 1 147.1002 -0.92 150.0902 C9H12NO+ 1 150.0913 -7.77 158.0972 C11H12N+ 1 158.0964 5.2 160.1112 C11H14N+ 1 160.1121 -5.27 184.1106 C13H14N+ 1 184.1121 -8.28 186.1272 C13H16N+ 1 186.1277 -2.98 187.1324 C13H17N+ 1 187.1356 -16.91 188.1429 C13H18N+ 1 188.1434 -2.78 189.1459 C8H19N3O2+ 1 189.1472 -6.77 190.1489 C12H18N2+ 1 190.1464 12.83 216.1372 C14H18NO+ 1 216.1383 -4.82 217.1403 C12H17N4+ 1 217.1448 -20.82 PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 115.0534 4060 49 116.058 740 9 117.0567 9368 115 117.0686 3548 43 118.0631 2316 28 119.0725 1112 13 119.0856 828 10 120.0807 3228 39 121.0827 448 5 128.0609 724 8 129.0689 1640 20 130.0643 6116 75 131.0718 3596 44 132.0801 81324 999 133.0832 8188 100 134.0955 18016 221 135.099 2076 25 144.0798 964 11 145.086 724 8 146.0954 14652 179 147.1001 1760 21 150.0902 2924 35 158.0972 648 7 160.1112 2416 29 184.1106 900 11 186.1272 5016 61 187.1324 876 10 188.1429 75728 930 189.1459 10628 130 190.1489 732 8 216.1372 3284 40 217.1403 736 9 //