ACCESSION: MSBNK-Athens_Univ-AU155202
RECORD_TITLE: Norfentanyl; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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$FOCUSED_ION: BASE_PEAK 233.1644
MS$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$SPLASH: splash10-001i-0490000000-67cd08c1a84bf833feb6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  132.0795 C9H10N+ 1 132.0808 -9.56
  150.0902 C9H12NO+ 1 150.0913 -7.59
  155.0691 C6H9N3O2+ 1 155.0689 1.43
  173.08 C11H11NO+ 1 173.0835 -20.11
  177.1376 C11H17N2+ 1 177.1386 -5.52
  178.1405 C6H18N4O2+ 1 178.1424 -10.54
  216.1375 C14H18NO+ 1 216.1383 -3.74
  217.1064 C11H13N4O+ 2 217.1084 -9.25
  217.1401 C12H17N4+ 1 217.1448 -21.72
  233.1643 C14H21N2O+ 1 233.1648 -2.14
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  132.0795 2816 11
  150.0902 58164 242
  155.0691 1544 6
  173.08 1876 7
  177.1376 55808 232
  178.1405 6724 28
  216.1375 8780 36
  217.1064 1240 5
  217.1401 1704 7
  233.1643 239612 999
//