ACCESSION: MSBNK-Athens_Univ-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
//