ACCESSION: MSBNK-Eawag-EQ364003
RECORD_TITLE: Fentanyl; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-000i-0900000000-0c03ba9ef576114a9503
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0541 C4H7+ 1 55.0542 -2.85
  56.0494 C3H6N+ 1 56.0495 -0.81
  57.0335 C3H5O+ 1 57.0335 -0.37
  67.0542 C5H7+ 1 67.0542 -1.14
  69.0698 C5H9+ 1 69.0699 -0.82
  79.0541 C6H7+ 1 79.0542 -1.48
  84.0807 C5H10N+ 1 84.0808 -0.31
  91.054 C7H7+ 1 91.0542 -2.16
  94.0651 C6H8N+ 1 94.0651 -0.49
  96.0808 C6H10N+ 1 96.0808 0.56
  103.0541 C8H7+ 1 103.0542 -1.71
  105.0699 C8H9+ 1 105.0699 -0.25
  117.0698 C9H9+ 1 117.0699 -1
  120.0808 C8H10N+ 1 120.0808 -0.05
  132.0808 C9H10N+ 1 132.0808 -0.04
  134.0964 C9H12N+ 1 134.0964 -0.34
  146.0964 C10H12N+ 1 146.0964 -0.18
  150.0914 C9H12NO+ 1 150.0913 0.13
  160.112 C11H14N+ 1 160.1121 -0.35
  186.1278 C13H16N+ 1 186.1277 0.61
  188.1433 C13H18N+ 1 188.1434 -0.46
  190.1223 C12H16NO+ 1 190.1226 -1.84
  216.1383 C14H18NO+ 1 216.1383 0
  281.2013 C19H25N2+ 1 281.2012 0.27
  337.2273 C22H29N2O+ 1 337.2274 -0.42
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  55.0541 2105899.5 2
  56.0494 1330973.2 1
  57.0335 8300556 10
  67.0542 1894755 2
  69.0698 2462100.5 3
  79.0541 1730138.9 2
  84.0807 16178782 19
  91.054 2895316.8 3
  94.0651 3012760.5 3
  96.0808 1024437.2 1
  103.0541 2026337 2
  105.0699 318560800 393
  117.0698 2514031.2 3
  120.0808 2943998.8 3
  132.0808 28371866 35
  134.0964 32585676 40
  146.0964 31685908 39
  150.0914 5501045.5 6
  160.112 5938328 7
  186.1278 6679988 8
  188.1433 809442496 999
  190.1223 2086945.2 2
  216.1383 27326600 33
  281.2013 3244205.5 4
  337.2273 26151618 32
//