ACCESSION: MSBNK-Eawag-EQ364005
RECORD_TITLE: Fentanyl; LC-ESI-QFT; MS2; CE: 75; 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 75 (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-1900000000-e0cbdfad80c306baabc1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 -0.12
55.0542 C4H7+ 1 55.0542 -0.12
56.0495 C3H6N+ 1 56.0495 -0.1
57.0335 C3H5O+ 1 57.0335 -0.37
67.0542 C5H7+ 1 67.0542 -0.4
69.0698 C5H9+ 1 69.0699 -0.53
77.0384 C6H5+ 1 77.0386 -2.03
79.0542 C6H7+ 1 79.0542 -0.72
82.0652 C5H8N+ 1 82.0651 0.42
84.0807 C5H10N+ 1 84.0808 -0.43
91.0542 C7H7+ 1 91.0542 -0.07
94.0651 C6H8N+ 1 94.0651 -0.06
95.0491 C6H7O+ 1 95.0491 -0.43
96.0806 C6H10N+ 1 96.0808 -2.25
103.0542 C8H7+ 1 103.0542 0.03
104.0495 C7H6N+ 1 104.0495 0.33
105.0698 C8H9+ 1 105.0699 -0.44
115.0543 C9H7+ 1 115.0542 0.72
117.0572 C8H7N+ 1 117.0573 -0.52
117.0699 C9H9+ 1 117.0699 -0.23
118.065 C8H8N+ 1 118.0651 -1.15
119.0733 C8H9N+ 1 119.073 2.6
119.0857 C9H11+ 1 119.0855 1.03
120.0807 C8H10N+ 1 120.0808 -0.3
129.0699 C10H9+ 1 129.0699 0.49
130.0651 C9H8N+ 1 130.0651 -0.27
131.0729 C9H9N+ 1 131.073 -0.01
132.0807 C9H10N+ 1 132.0808 -0.19
134.0964 C9H12N+ 1 134.0964 -0.57
144.0808 C10H10N+ 1 144.0808 -0.04
146.0964 C10H12N+ 1 146.0964 -0.18
160.112 C11H14N+ 1 160.1121 -0.47
184.1122 C13H14N+ 1 184.1121 0.57
186.1276 C13H16N+ 1 186.1277 -0.68
188.1433 C13H18N+ 1 188.1434 -0.19
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
53.0386 3295000.5 3
55.0542 9413079 11
56.0495 4497268.5 5
57.0335 7442560.5 8
67.0542 4055210 4
69.0698 6589761.5 7
77.0384 8939604 10
79.0542 64107848 77
82.0652 1183288.8 1
84.0807 12200273 14
91.0542 7050798 8
94.0651 9245624 11
95.0491 10655316 12
96.0806 1150883.6 1
103.0542 46027808 55
104.0495 1324398 1
105.0698 826963264 999
115.0543 2639192.2 3
117.0572 5408064 6
117.0699 7568904 9
118.065 838215.3 1
119.0733 1154095.4 1
119.0857 1927967.1 2
120.0807 8686597 10
129.0699 1759316 2
130.0651 4586433.5 5
131.0729 1964692.6 2
132.0807 30730928 37
134.0964 7958902 9
144.0808 1284287.5 1
146.0964 13468002 16
160.112 856934.2 1
184.1122 1804376.9 2
186.1276 4480169.5 5
188.1433 41354208 49
//
