ACCESSION: MSBNK-Eawag-EQ361208
RECORD_TITLE: Norfentanyl; LC-ESI-QFT; MS2; CE: 150; 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 150 (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-9000000000-3728a8f7f46a40ff76ec
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.83
51.0229 C4H3+ 1 51.0229 -0.13
53.0022 C3HO+ 1 53.0022 -0.4
53.0386 C4H5+ 1 53.0386 -0.5
53.9975 C2NO+ 1 53.9974 0.18
54.0338 C3H4N+ 1 54.0338 -0.84
55.0542 C4H7+ 1 55.0542 -0.48
56.0494 C3H6N+ 1 56.0495 -0.81
57.0335 C3H5O+ 1 57.0335 -0.55
57.0699 C4H9+ 1 57.0699 -0.12
65.0385 C5H5+ 1 65.0386 -1.02
67.0416 C4H5N+ 1 67.0417 -0.61
67.0542 C5H7+ 1 67.0542 -0.84
67.9893 C3O2+ 1 67.9893 -0.16
68.0494 C4H6N+ 1 68.0495 -1.11
69.0572 C4H7N+ 1 69.0573 -0.88
77.0384 C6H5+ 1 77.0386 -1.64
80.0493 C5H6N+ 1 80.0495 -1.82
82.065 C5H8N+ 1 82.0651 -1.65
84.0807 C5H10N+ 1 84.0808 -1.14
93.0572 C6H7N+ 1 93.0573 -0.54
94.0651 C6H8N+ 1 94.0651 -0.49
95.0491 C6H7O+ 1 95.0491 -0.64
105.0447 C6H5N2+ 1 105.0447 -0.61
117.0572 C8H7N+ 1 117.0573 -1.03
130.0652 C9H8N+ 1 130.0651 0.57
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
50.0151 223163.1 3
51.0229 2164909.2 33
53.0022 1536994.5 23
53.0386 9853490 153
53.9975 157736.6 2
54.0338 489295 7
55.0542 64274764 999
56.0494 23654576 367
57.0335 1171028.9 18
57.0699 180282.2 2
65.0385 1344089.2 20
67.0416 1053483.8 16
67.0542 2154485.5 33
67.9893 261723.1 4
68.0494 2105211.2 32
69.0572 1938788.9 30
77.0384 3697966.2 57
80.0493 167813.8 2
82.065 899293.4 13
84.0807 1330956.2 20
93.0572 1168249.9 18
94.0651 4116184.5 63
95.0491 6333591 98
105.0447 3143152 48
117.0572 248658 3
130.0652 271080.4 4
//
