ACCESSION: MSBNK-Eawag-EQ361206
RECORD_TITLE: Norfentanyl; LC-ESI-QFT; MS2; CE: 90; 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 90 (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: splash10-0a4i-9000000000-8bb94389e58a6b848a31
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0021 C3HO+ 1 53.0022 -1.53
53.0385 C4H5+ 1 53.0386 -0.88
55.0542 C4H7+ 1 55.0542 -0.85
56.0494 C3H6N+ 1 56.0495 -0.99
57.0334 C3H5O+ 1 57.0335 -1.07
57.0698 C4H9+ 1 57.0699 -1.17
65.0386 C5H5+ 1 65.0386 0.51
67.0542 C5H7+ 1 67.0542 -0.99
68.0494 C4H6N+ 1 68.0495 -1.41
69.0573 C4H7N+ 1 69.0573 -0.59
77.0384 C6H5+ 1 77.0386 -1.77
80.0493 C5H6N+ 1 80.0495 -2.82
82.065 C5H8N+ 1 82.0651 -1.41
84.0807 C5H10N+ 1 84.0808 -0.9
94.065 C6H8N+ 1 94.0651 -0.8
95.0491 C6H7O+ 1 95.0491 -0.85
105.0446 C6H5N2+ 1 105.0447 -0.9
106.0649 C7H8N+ 1 106.0651 -2.03
117.0572 C8H7N+ 1 117.0573 -0.86
120.0805 C8H10N+ 1 120.0808 -2.05
130.0648 C9H8N+ 1 130.0651 -2.35
132.0807 C9H10N+ 1 132.0808 -0.5
150.0912 C9H12NO+ 1 150.0913 -1.2
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
53.0021 290592.9 1
53.0385 4624929 28
55.0542 161878160 999
56.0494 105334504 650
57.0334 13711534 84
57.0698 2555158.5 15
65.0386 1379981.8 8
67.0542 13656586 84
68.0494 227999.4 1
69.0573 1440176.2 8
77.0384 871841.9 5
80.0493 241254.9 1
82.065 5608497 34
84.0807 92397000 570
94.065 28945344 178
95.0491 1452627.4 8
105.0446 738584.5 4
106.0649 177868.3 1
117.0572 1063216.9 6
120.0805 1168515.5 7
130.0648 204239 1
132.0807 2463558.2 15
150.0912 1876046.2 11
//
