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MassBank Record: MSBNK-Eawag-EQ364004

Fentanyl; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Eawag-EQ364004
RECORD_TITLE: Fentanyl; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-0a4i-0900000000-d2a36b402c3a7424fab6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0228 C4H3+ 1 51.0229 -1.7
  53.0385 C4H5+ 1 53.0386 -0.69
  55.0542 C4H7+ 1 55.0542 -0.12
  56.0495 C3H6N+ 1 56.0495 -0.1
  57.0335 C3H5O+ 1 57.0335 -0.37
  67.0542 C5H7+ 1 67.0542 -0.7
  69.0698 C5H9+ 1 69.0699 -0.68
  77.0384 C6H5+ 1 77.0386 -2.81
  79.0542 C6H7+ 1 79.0542 -0.72
  82.065 C5H8N+ 1 82.0651 -1.04
  84.0807 C5H10N+ 1 84.0808 -0.31
  91.0542 C7H7+ 1 91.0542 -0.51
  94.0651 C6H8N+ 1 94.0651 -0.49
  95.049 C6H7O+ 1 95.0491 -0.96
  96.0806 C6H10N+ 1 96.0808 -1.93
  97.0886 C6H11N+ 1 97.0886 -0.01
  103.0542 C8H7+ 1 103.0542 -0.36
  105.0698 C8H9+ 1 105.0699 -0.44
  115.0544 C9H7+ 1 115.0542 1.68
  117.0572 C8H7N+ 1 117.0573 -1.12
  117.0699 C9H9+ 1 117.0699 -0.23
  118.065 C8H8N+ 1 118.0651 -1.06
  119.0857 C9H11+ 1 119.0855 1.29
  120.0807 C8H10N+ 1 120.0808 -0.21
  129.0698 C10H9+ 1 129.0699 -0.44
  130.0649 C9H8N+ 1 130.0651 -1.81
  131.0729 C9H9N+ 1 131.073 -0.31
  132.0807 C9H10N+ 1 132.0808 -0.19
  134.0964 C9H12N+ 1 134.0964 -0.42
  146.0964 C10H12N+ 1 146.0964 -0.31
  150.0914 C9H12NO+ 1 150.0913 0.2
  160.112 C11H14N+ 1 160.1121 -0.35
  186.1277 C13H16N+ 1 186.1277 -0.09
  188.1433 C13H18N+ 1 188.1434 -0.35
  216.1382 C14H18NO+ 1 216.1383 -0.51
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  51.0228 915503.4 1
  53.0385 1065349.6 1
  55.0542 6824682.5 9
  56.0495 2873932.8 3
  57.0335 10231543 13
  67.0542 3640234.2 4
  69.0698 8145125 11
  77.0384 3115531.5 4
  79.0542 13710760 18
  82.065 804382.2 1
  84.0807 23044000 31
  91.0542 5621106 7
  94.0651 7156667 9
  95.049 2269610 3
  96.0806 1506144.8 2
  97.0886 793222.8 1
  103.0542 11923274 16
  105.0698 731508928 999
  115.0544 1091227.2 1
  117.0572 1268043.2 1
  117.0699 5657252.5 7
  118.065 830312.4 1
  119.0857 1672128.1 2
  120.0807 9675966 13
  129.0698 1969924.8 2
  130.0649 1525681.9 2
  131.0729 1223734.8 1
  132.0807 41837560 57
  134.0964 21953920 29
  146.0964 28811926 39
  150.0914 3152030.2 4
  160.112 3011100.8 4
  186.1277 8446037 11
  188.1433 258975280 353
  216.1382 3870504 5
//

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