ACCESSION: MSBNK-Eawag-EQ364008
RECORD_TITLE: Fentanyl; LC-ESI-QFT; MS2; CE: 150; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3640

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$EXACT_MASS: 336.22016
CH$SMILES: CCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3
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: PUBCHEM CID:3345
CH$LINK: INCHIKEY PJMPHNIQZUBGLI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3228
CH$LINK: COMPTOX DTXSID9023049

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 337.2264
MS$FOCUSED_ION: PRECURSOR_M/Z 337.2274
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-0kdj-9400000000-358833c028a079789d0b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.57
  51.023 C4H3+ 1 51.0229 0.46
  53.0386 C4H5+ 1 53.0386 0.44
  54.0339 C3H4N+ 1 54.0338 1.01
  55.0178 C3H3O+ 1 55.0178 -0.2
  55.0542 C4H7+ 1 55.0542 -0.12
  56.0495 C3H6N+ 1 56.0495 0.26
  57.0335 C3H5O+ 1 57.0335 -0.2
  63.0229 C5H3+ 1 63.0229 -0.58
  65.0022 C4HO+ 1 65.0022 0.29
  65.0386 C5H5+ 1 65.0386 -0.25
  66.0464 C5H6+ 1 66.0464 0.28
  67.0418 C4H5N+ 1 67.0417 1.78
  67.0542 C5H7+ 1 67.0542 -0.4
  68.9971 C3HO2+ 1 68.9971 0.06
  70.0653 C4H8N+ 1 70.0651 2.77
  74.0149 C6H2+ 1 74.0151 -2.05
  77.0385 C6H5+ 1 77.0386 -0.86
  78.0464 C6H6+ 1 78.0464 -0.66
  79.0542 C6H7+ 1 79.0542 -0.59
  81.0335 C5H5O+ 1 81.0335 -0.39
  81.0696 C6H9+ 1 81.0699 -2.92
  82.0652 C5H8N+ 1 82.0651 0.42
  84.0808 C5H10N+ 1 84.0808 0.17
  89.0385 C7H5+ 1 89.0386 -0.75
  90.0464 C7H6+ 1 90.0464 0.54
  91.0542 C7H7+ 1 91.0542 -0.07
  93.0573 C6H7N+ 1 93.0573 0.21
  94.0413 C6H6O+ 1 94.0413 -0.07
  94.0651 C6H8N+ 1 94.0651 0.05
  95.0491 C6H7O+ 1 95.0491 -0.12
  96.0808 C6H10N+ 1 96.0808 -0.06
  102.0463 C8H6+ 1 102.0464 -0.7
  103.0542 C8H7+ 1 103.0542 -0.16
  104.0494 C7H6N+ 1 104.0495 -0.44
  104.062 C8H8+ 1 104.0621 -0.21
  105.0447 C6H5N2+ 1 105.0447 0.05
  105.0699 C8H9+ 1 105.0699 -0.06
  106.0416 C7H6O+ 1 106.0413 2.86
  109.0646 C7H9O+ 1 109.0648 -1.57
  115.0542 C9H7+ 1 115.0542 0.2
  116.062 C9H8+ 1 116.0621 -0.27
  117.0572 C8H7N+ 1 117.0573 -0.43
  117.0698 C9H9+ 1 117.0699 -0.91
  118.065 C8H8N+ 1 118.0651 -0.73
  128.0619 C10H8+ 1 128.0621 -0.95
  130.0651 C9H8N+ 1 130.0651 0.19
  131.0727 C9H9N+ 1 131.073 -2.22
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  50.0151 16815960 129
  51.023 25303072 194
  53.0386 44695612 344
  54.0339 159320.4 1
  55.0178 2361123.2 18
  55.0542 2866234.5 22
  56.0495 1704733.5 13
  57.0335 499671.3 3
  63.0229 286728.1 2
  65.0022 1306435.1 10
  65.0386 4580670 35
  66.0464 268755.8 2
  67.0418 147800.5 1
  67.0542 685758.8 5
  68.9971 257255.6 1
  70.0653 158471.7 1
  74.0149 166016.8 1
  77.0385 79592664 613
  78.0464 2369083.8 18
  79.0542 112994048 870
  81.0335 5465605.5 42
  81.0696 287529.1 2
  82.0652 255321.9 1
  84.0808 171651.2 1
  89.0385 1369537.6 10
  90.0464 1268382.5 9
  91.0542 6793938 52
  93.0573 529343.2 4
  94.0413 1870813.5 14
  94.0651 1235950.6 9
  95.0491 129686056 999
  96.0808 182430.2 1
  102.0463 2716690.5 20
  103.0542 81898656 630
  104.0494 200162.1 1
  104.062 1239048.9 9
  105.0447 94653976 729
  105.0699 33496670 258
  106.0416 690869.8 5
  109.0646 621932.4 4
  115.0542 3128639.5 24
  116.062 145474.1 1
  117.0572 4069601.2 31
  117.0698 626256.2 4
  118.065 800161.9 6
  128.0619 595662.1 4
  130.0651 2695835.8 20
  131.0727 202755.2 1
//