MassBank Record: AU155203

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Norfentanyl; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU155203
RECORD_TITLE: Norfentanyl; 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 1552

CH$NAME: Norfentanyl CH$NAME: N-phenyl-N-piperidin-4-ylpropanamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C14H20N2O CH$EXACT_MASS: 232.1575633 CH$SMILES: CCC(=O)N(c1ccccc1)C2CCNCC2 CH$IUPAC: InChI=1S/C14H20N2O/c1-2-14(17)16(12-6-4-3-5-7-12)13-8-10-15-11-9-13/h3-7,13,15H,2,8-11H2,1H3 CH$LINK: CAS 1609-66-1 CH$LINK: CHEBI 62685 CH$LINK: PUBCHEM CID:259381 CH$LINK: INCHIKEY PMCBDBWCQQBSRJ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 227671 CH$LINK: COMPTOX DTXSID2057657
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.7 min AC$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 233.1641 MS$FOCUSED_ION: PRECURSOR_M/Z 233.1648 MS$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: splash10-0udi-0910000000-a687d66216f3f0f2a542 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 117.0566 C8H7N+ 1 117.0573 -6.27 120.0797 C8H10N+ 1 120.0808 -9.28 132.0797 C9H10N+ 1 132.0808 -7.98 133.0832 C4H11N3O2+ 1 133.0846 -10.31 146.0957 C10H12N+ 1 146.0964 -4.63 150.0901 C9H12NO+ 1 150.0913 -8.05 152.0963 C8H12N2O+ 1 152.0944 12.72 155.0701 C11H9N+ 1 155.073 -18.63 160.1099 C11H14N+ 1 160.1121 -13.38 173.0792 C9H9N4+ 1 173.0822 -17 177.1376 C11H17N2+ 1 177.1386 -5.65 178.1407 C6H18N4O2+ 1 178.1424 -9.48 216.1375 C14H18NO+ 1 216.1383 -3.79 233.1641 C14H21N2O+ 1 233.1648 -3.19 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 117.0566 464 20 120.0797 1108 49 132.0797 4900 219 133.0832 588 26 146.0957 556 24 150.0901 22268 999 152.0963 352 15 155.0701 976 43 160.1099 360 16 173.0792 852 38 177.1376 5008 224 178.1407 740 33 216.1375 1484 66 233.1641 3816 171 //