ACCESSION: MSBNK-Eawag-EQ361209
RECORD_TITLE: Norfentanyl; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 4.7 min
AC$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-9000000000-6d3cc832e8a6d431c3b8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.63
51.0229 C4H3+ 1 51.0229 0.07
53.0022 C3HO+ 1 53.0022 -0.4
53.0386 C4H5+ 1 53.0386 -0.31
53.9974 C2NO+ 1 53.9974 -0.74
54.0338 C3H4N+ 1 54.0338 -0.1
55.0542 C4H7+ 1 55.0542 -0.67
56.0494 C3H6N+ 1 56.0495 -0.81
57.0334 C3H5O+ 1 57.0335 -0.9
65.0385 C5H5+ 1 65.0386 -1.18
67.0416 C4H5N+ 1 67.0417 -1.5
67.0541 C5H7+ 1 67.0542 -1.44
67.9892 C3O2+ 1 67.9893 -1.19
68.0494 C4H6N+ 1 68.0495 -0.96
69.0572 C4H7N+ 1 69.0573 -1.46
77.0385 C6H5+ 1 77.0386 -1.12
80.0493 C5H6N+ 1 80.0495 -1.82
82.0651 C5H8N+ 1 82.0651 -0.8
84.081 C5H10N+ 1 84.0808 2.55
93.0573 C6H7N+ 1 93.0573 -0.01
94.0651 C6H8N+ 1 94.0651 -0.38
95.0491 C6H7O+ 1 95.0491 -0.85
105.0447 C6H5N2+ 1 105.0447 -0.52
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
50.0151 1096061.1 52
51.0229 4366123.5 209
53.0022 1353663.9 64
53.0386 5682543.5 272
53.9974 447760.1 21
54.0338 957878.2 45
55.0542 20819788 999
56.0494 8000470.5 383
57.0334 262823.2 12
65.0385 804836.4 38
66.0464 245072.9531 11
67.0416 1178049.1 56
67.0541 943524 45
67.9892 202699.1 9
68.0494 2554870.2 122
69.0572 543243.8 26
77.0385 2665547 127
80.0493 252757.3 12
82.0651 531831.2 25
84.081 126892.1 6
93.0573 744578.6 35
94.0651 820640.9 39
95.0491 3798673 182
105.0447 2460536.8 118
//
