ACCESSION: MSBNK-Eawag-EQ364007
RECORD_TITLE: Fentanyl; 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 3640
CH$NAME: Fentanyl
CH$NAME: N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C22H28N2O
CH$EXACT_MASS: 336.22016
CH$SMILES: CCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3
CH$IUPAC: InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3
CH$LINK: CAS
437-38-7
CH$LINK: CHEBI
119915
CH$LINK: PUBCHEM
CID:3345
CH$LINK: INCHIKEY
PJMPHNIQZUBGLI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3228
CH$LINK: COMPTOX
DTXSID9023049
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 337.2264
MS$FOCUSED_ION: PRECURSOR_M/Z 337.2274
MS$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: splash10-0pdi-8900000000-89b1a77e558ec74cf3ac
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.23
51.0229 C4H3+ 1 51.0229 -0.32
53.0386 C4H5+ 1 53.0386 0.06
54.0338 C3H4N+ 1 54.0338 0.27
55.0179 C3H3O+ 1 55.0178 0.34
55.0542 C4H7+ 1 55.0542 -0.12
56.0494 C3H6N+ 1 56.0495 -0.64
57.0335 C3H5O+ 1 57.0335 -0.55
63.0228 C5H3+ 1 63.0229 -2.01
65.0022 C4HO+ 1 65.0022 0.45
65.0385 C5H5+ 1 65.0386 -1.18
67.0542 C5H7+ 1 67.0542 0.35
68.0494 C4H6N+ 1 68.0495 -1.11
68.9971 C3HO2+ 1 68.9971 -0.23
70.0651 C4H8N+ 1 70.0651 -0.37
77.0385 C6H5+ 1 77.0386 -1.12
78.0463 C6H6+ 1 78.0464 -0.92
79.0542 C6H7+ 1 79.0542 -0.84
81.0334 C5H5O+ 1 81.0335 -0.63
82.065 C5H8N+ 1 82.0651 -1.41
84.0807 C5H10N+ 1 84.0808 -1.26
89.0386 C7H5+ 1 89.0386 -0.19
90.0464 C7H6+ 1 90.0464 -0.35
91.0542 C7H7+ 1 91.0542 -0.29
93.0697 C7H9+ 1 93.0699 -1.47
94.0413 C6H6O+ 1 94.0413 -0.39
94.0651 C6H8N+ 1 94.0651 -0.17
95.0491 C6H7O+ 1 95.0491 -0.33
102.0463 C8H6+ 1 102.0464 -1.09
103.0542 C8H7+ 1 103.0542 -0.36
104.0493 C7H6N+ 1 104.0495 -2.17
104.0619 C8H8+ 1 104.0621 -1.27
105.0447 C6H5N2+ 1 105.0447 -0.04
105.0698 C8H9+ 1 105.0699 -0.44
106.0416 C7H6O+ 1 106.0413 2.2
109.0646 C7H9O+ 1 109.0648 -1.85
115.0542 C9H7+ 1 115.0542 -0.23
116.0618 C9H8+ 1 116.0621 -2.25
117.0572 C8H7N+ 1 117.0573 -0.69
117.0697 C9H9+ 1 117.0699 -1.59
118.065 C8H8N+ 1 118.0651 -0.73
119.0731 C8H9N+ 1 119.073 1.09
120.0808 C8H10N+ 1 120.0808 0.04
128.062 C10H8+ 1 128.0621 -0.4
130.0651 C9H8N+ 1 130.0651 -0.58
131.0729 C9H9N+ 1 131.073 -0.23
132.0807 C9H10N+ 1 132.0808 -0.65
143.0729 C10H9N+ 1 143.073 0
144.0807 C10H10N+ 1 144.0808 -0.18
146.0962 C10H12N+ 1 146.0964 -1.48
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
50.0151 5769440 30
51.0229 5555504 28
53.0386 29240020 152
54.0338 254589.8 1
55.0179 1930481.5 10
55.0542 6353995.5 33
56.0494 2170750.2 11
57.0335 1451273.8 7
63.0228 232648.9 1
65.0022 318100.9 1
65.0385 1935535.2 10
67.0542 1393356.5 7
68.0494 215957.4 1
68.9971 540677.7 2
70.0651 211495.3 1
77.0385 55250316 287
78.0463 835326.3 4
79.0542 176116400 916
81.0334 3636712.8 18
82.065 295834.7 1
84.0807 1115763.2 5
89.0386 246097.8 1
90.0464 715448.9 3
91.0542 8331530 43
93.0697 213999.9 1
94.0413 1009648 5
94.0651 4358091.5 22
95.0491 92576256 481
102.0463 2279430 11
103.0542 135072768 702
104.0493 279907.5 1
104.0619 1539347.2 8
105.0447 64972508 338
105.0698 192021664 999
106.0416 237418.5 1
109.0646 246050.8 1
115.0542 5846631 30
116.0618 272594.7 1
117.0572 8402283 43
117.0697 1685787.4 8
118.065 1023937.9 5
119.0731 192320.8 1
120.0808 232249.8 1
128.062 619305.1 3
130.0651 3353099 17
131.0729 1491196 7
132.0807 1721276 8
143.0729 236523.3 1
144.0807 929270.8 4
146.0962 267829.7 1
//
