ACCESSION: MSBNK-Eawag-EQ364004
RECORD_TITLE: Fentanyl; LC-ESI-QFT; MS2; CE: 60; 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 60 (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: splash10-0a4i-0900000000-d2a36b402c3a7424fab6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0228 C4H3+ 1 51.0229 -1.7
53.0385 C4H5+ 1 53.0386 -0.69
55.0542 C4H7+ 1 55.0542 -0.12
56.0495 C3H6N+ 1 56.0495 -0.1
57.0335 C3H5O+ 1 57.0335 -0.37
67.0542 C5H7+ 1 67.0542 -0.7
69.0698 C5H9+ 1 69.0699 -0.68
77.0384 C6H5+ 1 77.0386 -2.81
79.0542 C6H7+ 1 79.0542 -0.72
82.065 C5H8N+ 1 82.0651 -1.04
84.0807 C5H10N+ 1 84.0808 -0.31
91.0542 C7H7+ 1 91.0542 -0.51
94.0651 C6H8N+ 1 94.0651 -0.49
95.049 C6H7O+ 1 95.0491 -0.96
96.0806 C6H10N+ 1 96.0808 -1.93
97.0886 C6H11N+ 1 97.0886 -0.01
103.0542 C8H7+ 1 103.0542 -0.36
105.0698 C8H9+ 1 105.0699 -0.44
115.0544 C9H7+ 1 115.0542 1.68
117.0572 C8H7N+ 1 117.0573 -1.12
117.0699 C9H9+ 1 117.0699 -0.23
118.065 C8H8N+ 1 118.0651 -1.06
119.0857 C9H11+ 1 119.0855 1.29
120.0807 C8H10N+ 1 120.0808 -0.21
129.0698 C10H9+ 1 129.0699 -0.44
130.0649 C9H8N+ 1 130.0651 -1.81
131.0729 C9H9N+ 1 131.073 -0.31
132.0807 C9H10N+ 1 132.0808 -0.19
134.0964 C9H12N+ 1 134.0964 -0.42
146.0964 C10H12N+ 1 146.0964 -0.31
150.0914 C9H12NO+ 1 150.0913 0.2
160.112 C11H14N+ 1 160.1121 -0.35
186.1277 C13H16N+ 1 186.1277 -0.09
188.1433 C13H18N+ 1 188.1434 -0.35
216.1382 C14H18NO+ 1 216.1383 -0.51
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
51.0228 915503.4 1
53.0385 1065349.6 1
55.0542 6824682.5 9
56.0495 2873932.8 3
57.0335 10231543 13
67.0542 3640234.2 4
69.0698 8145125 11
77.0384 3115531.5 4
79.0542 13710760 18
82.065 804382.2 1
84.0807 23044000 31
91.0542 5621106 7
94.0651 7156667 9
95.049 2269610 3
96.0806 1506144.8 2
97.0886 793222.8 1
103.0542 11923274 16
105.0698 731508928 999
115.0544 1091227.2 1
117.0572 1268043.2 1
117.0699 5657252.5 7
118.065 830312.4 1
119.0857 1672128.1 2
120.0807 9675966 13
129.0698 1969924.8 2
130.0649 1525681.9 2
131.0729 1223734.8 1
132.0807 41837560 57
134.0964 21953920 29
146.0964 28811926 39
150.0914 3152030.2 4
160.112 3011100.8 4
186.1277 8446037 11
188.1433 258975280 353
216.1382 3870504 5
//
