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MassBank Record: MSBNK-Eawag-EQ364002

Fentanyl; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+

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

ACCESSION: MSBNK-Eawag-EQ364002
RECORD_TITLE: Fentanyl; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-000i-0907000000-a9f5d0c422eff1474d38
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0333 C3H5O+ 1 57.0335 -3.88
  77.0384 C6H5+ 1 77.0386 -2.42
  84.0808 C5H10N+ 1 84.0808 -0.19
  105.0697 C8H9+ 1 105.0699 -2.06
  132.0806 C9H10N+ 1 132.0808 -1.25
  134.0963 C9H12N+ 1 134.0964 -0.94
  146.0963 C10H12N+ 1 146.0964 -0.93
  150.0913 C9H12NO+ 1 150.0913 0
  160.1118 C11H14N+ 1 160.1121 -1.79
  186.1277 C13H16N+ 1 186.1277 -0.25
  188.1432 C13H18N+ 1 188.1434 -0.78
  190.1224 C12H16NO+ 1 190.1226 -1.37
  216.1382 C14H18NO+ 1 216.1383 -0.28
  281.2011 C19H25N2+ 1 281.2012 -0.52
  337.2271 C22H29N2O+ 1 337.2274 -0.89
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  57.0333 1484758.9 2
  77.0384 811497.2 1
  84.0808 1366999.6 1
  105.0697 26175452 35
  132.0806 2220864.2 3
  134.0963 7896748.5 10
  146.0963 4739416.5 6
  150.0913 2678789 3
  160.1118 2125765.5 2
  186.1277 2669273.8 3
  188.1432 731374784 999
  190.1224 3472865.5 4
  216.1382 25072920 34
  281.2011 14960413 20
  337.2271 674960704 921
//

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