ACCESSION: MSBNK-Eawag-EQ364009
RECORD_TITLE: Fentanyl; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$SPLASH: splash10-0ufs-9200000000-ff2c211a084a5f124781
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.77
  51.023 C4H3+ 1 51.0229 0.66
  53.0386 C4H5+ 1 53.0386 0.44
  53.9975 C2NO+ 1 53.9974 0.37
  54.0338 C3H4N+ 1 54.0338 -1.03
  55.0178 C3H3O+ 1 55.0178 -0.38
  55.0542 C4H7+ 1 55.0542 0.06
  56.0495 C3H6N+ 1 56.0495 0.44
  63.0229 C5H3+ 1 63.0229 -0.58
  65.0022 C4HO+ 1 65.0022 -0.02
  65.0386 C5H5+ 1 65.0386 -0.1
  66.0464 C5H6+ 1 66.0464 -0.78
  67.0416 C4H5N+ 1 67.0417 -0.61
  67.0542 C5H7+ 1 67.0542 -0.1
  67.9894 C3O2+ 1 67.9893 1.46
  68.0495 C4H6N+ 1 68.0495 0.21
  68.997 C3HO2+ 1 68.9971 -1.24
  74.0151 C6H2+ 1 74.0151 -0.56
  77.0385 C6H5+ 1 77.0386 -0.86
  78.0464 C6H6+ 1 78.0464 -0.41
  79.0542 C6H7+ 1 79.0542 -0.46
  81.0335 C5H5O+ 1 81.0335 -0.01
  89.0386 C7H5+ 1 89.0386 0.04
  90.0465 C7H6+ 1 90.0464 0.65
  91.0542 C7H7+ 1 91.0542 0.15
  93.0574 C6H7N+ 1 93.0573 0.64
  94.0413 C6H6O+ 1 94.0413 0.25
  94.0652 C6H8N+ 1 94.0651 0.26
  95.0491 C6H7O+ 1 95.0491 -0.01
  102.0464 C8H6+ 1 102.0464 -0.11
  103.0542 C8H7+ 1 103.0542 -0.06
  104.0621 C8H8+ 1 104.0621 0.08
  105.0447 C6H5N2+ 1 105.0447 0.15
  105.0699 C8H9+ 1 105.0699 -0.16
  106.0418 C7H6O+ 1 106.0413 4.18
  109.0649 C7H9O+ 1 109.0648 1
  115.0543 C9H7+ 1 115.0542 0.64
  117.0573 C8H7N+ 1 117.0573 -0.01
  118.0653 C8H8N+ 1 118.0651 1.31
  128.0619 C10H8+ 1 128.0621 -0.87
  130.0652 C9H8N+ 1 130.0651 0.65
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  50.0151 37297880 361
  51.023 72183008 698
  53.0386 40145588 388
  53.9975 229355.7 2
  54.0338 200878.7 1
  55.0178 2022741.4 19
  55.0542 1157802.6 11
  56.0495 858341.9 8
  63.0229 972051 9
  65.0022 2617823.8 25
  65.0386 6060382 58
  66.0464 761241.6 7
  67.0416 182807.7 1
  67.0542 756981.9 7
  67.9894 132173.7 1
  68.0495 649391.6 6
  68.997 214314.3 2
  74.0151 473145.8 4
  77.0385 69173344 669
  78.0464 2982365.8 28
  79.0542 42412648 410
  81.0335 4408303.5 42
  89.0386 2612362 25
  90.0465 1419055.1 13
  91.0542 4714746 45
  93.0574 220919.2 2
  94.0413 1213986.1 11
  94.0652 223795.4 2
  95.0491 103183680 999
  102.0464 2631126.5 25
  103.0542 25773732 249
  104.0621 629574.9 6
  105.0447 74647168 722
  105.0699 4746073 45
  106.0418 270944.5 2
  109.0649 300825.2 2
  115.0543 2115259.2 20
  117.0573 1125005.8 10
  118.0653 207143.4 2
  128.0619 508211.9 4
  130.0652 1672187.8 16
//