ACCESSION: MSBNK-Eawag-EQ361207
RECORD_TITLE: Norfentanyl; LC-ESI-QFT; MS2; CE: 120; 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 120 (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-9000000000-8de4a5f24b02ee65a584
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 -0.72
53.0022 C3HO+ 1 53.0022 -0.4
53.0386 C4H5+ 1 53.0386 -0.5
53.9974 C2NO+ 1 53.9974 -0.37
54.0338 C3H4N+ 1 54.0338 -1.03
55.0542 C4H7+ 1 55.0542 -0.67
56.0494 C3H6N+ 1 56.0495 -0.81
57.0334 C3H5O+ 1 57.0335 -1.07
57.0699 C4H9+ 1 57.0699 -0.29
65.0385 C5H5+ 1 65.0386 -1.02
67.0417 C4H5N+ 1 67.0417 -0.01
67.0542 C5H7+ 1 67.0542 -0.84
67.9893 C3O2+ 1 67.9893 0.14
68.0494 C4H6N+ 1 68.0495 -1.41
69.0572 C4H7N+ 1 69.0573 -1.31
77.0384 C6H5+ 1 77.0386 -1.77
80.0495 C5H6N+ 1 80.0495 0.18
82.065 C5H8N+ 1 82.0651 -1.41
84.0807 C5H10N+ 1 84.0808 -0.9
93.0575 C6H7N+ 1 93.0573 2.25
94.0651 C6H8N+ 1 94.0651 -0.7
95.0491 C6H7O+ 1 95.0491 -0.85
105.0447 C6H5N2+ 1 105.0447 -0.61
106.0653 C7H8N+ 1 106.0651 1.74
117.0572 C8H7N+ 1 117.0573 -0.86
120.0811 C8H10N+ 1 120.0808 2.62
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
51.0229 704943.9 5
53.0022 940483.6 6
53.0386 9858998 71
53.9974 168566.3 1
54.0338 154310.4 1
55.0542 136831808 999
56.0494 55314332 403
57.0334 4939689 36
57.0699 853654.3 6
65.0385 1734686 12
67.0417 513237.7 3
67.0542 5968835.5 43
67.9893 245734.9 1
68.0494 1422315.9 10
69.0572 1868170.6 13
77.0384 1965815.4 14
80.0495 273283.2 1
82.065 2856221.5 20
84.0807 11464463 83
93.0575 726404.7 5
94.0651 17599510 128
95.0491 4187715.2 30
105.0447 3476951 25
106.0653 164485.2 1
117.0572 1088267.2 7
120.0811 288787.5 2
//
