ACCESSION: MSBNK-Eawag-EQ361204
RECORD_TITLE: Norfentanyl; 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 3612

CH$NAME: Norfentanyl
CH$NAME: N-phenyl-N-piperidin-4-ylpropanamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₂₀N₂O
CH$EXACT_MASS: 232.15756
CH$SMILES: CCC(=O)N(C1CCNCC1)C2=CC=CC=C2
CH$IUPAC: InChI=1S/C14H20N2O/c1-2-14(17)16(12-6-4-3-5-7-12)13-8-10-15-11-9-13/h3-7,13,15H,2,8-11H2,1H3
CH$LINK: CAS 1609-66-1
CH$LINK: CHEBI 62685
CH$LINK: PUBCHEM CID:259381
CH$LINK: INCHIKEY PMCBDBWCQQBSRJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 227671
CH$LINK: COMPTOX DTXSID2057657

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 4.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 233.1641
MS$FOCUSED_ION: PRECURSOR_M/Z 233.1648
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$SPLASH: splash10-001i-9000000000-ad4c9ad4e989e47126dd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0384 C4H5+ 1 53.0386 -2.39
  55.0542 C4H7+ 1 55.0542 -0.67
  56.0494 C3H6N+ 1 56.0495 -0.99
  57.0334 C3H5O+ 1 57.0335 -1.07
  57.0698 C4H9+ 1 57.0699 -0.64
  65.0384 C5H5+ 1 65.0386 -1.95
  67.0542 C5H7+ 1 67.0542 -0.99
  69.0572 C4H7N+ 1 69.0573 -1.46
  82.0651 C5H8N+ 1 82.0651 -0.8
  84.0807 C5H10N+ 1 84.0808 -1.14
  94.065 C6H8N+ 1 94.0651 -0.8
  120.0807 C8H10N+ 1 120.0808 -0.96
  132.0806 C9H10N+ 1 132.0808 -1.1
  150.0912 C9H12NO+ 1 150.0913 -0.67
  177.1384 C11H17N2+ 1 177.1386 -1.16
  216.1382 C14H18NO+ 1 216.1383 -0.56
  233.1646 C14H21N2O+ 1 233.1648 -1.16
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  53.0384 2314850.2 4
  55.0542 92535128 180
  56.0494 139017664 271
  57.0334 25948602 50
  57.0698 3344155.2 6
  65.0384 830740.4 1
  67.0542 17156838 33
  69.0572 574301.4 1
  82.0651 8502227 16
  84.0807 511504544 999
  94.065 21888424 42
  120.0807 1700397.1 3
  132.0806 6204422.5 12
  150.0912 31571450 61
  177.1384 3964352 7
  216.1382 1195704.5 2
  233.1646 2228883.5 4
//