ACCESSION: MSBNK-Athens_Univ-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
//