ACCESSION: MSBNK-Eawag-EQ364006
RECORD_TITLE: Fentanyl; LC-ESI-QFT; MS2; CE: 90; 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 90 (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-2900000000-ea551550ac6cbe6d3960
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.015 C4H2+ 1 50.0151 -2.03
51.0227 C4H3+ 1 51.0229 -4.24
53.0386 C4H5+ 1 53.0386 -0.12
55.0542 C4H7+ 1 55.0542 -0.12
56.0495 C3H6N+ 1 56.0495 -0.28
57.0335 C3H5O+ 1 57.0335 -0.2
65.0384 C5H5+ 1 65.0386 -2.56
67.0542 C5H7+ 1 67.0542 -0.4
69.0698 C5H9+ 1 69.0699 -0.68
77.0385 C6H5+ 1 77.0386 -1.25
79.0542 C6H7+ 1 79.0542 -0.72
81.0333 C5H5O+ 1 81.0335 -2.85
82.0651 C5H8N+ 1 82.0651 -0.31
84.0807 C5H10N+ 1 84.0808 -0.31
91.0542 C7H7+ 1 91.0542 -0.18
93.0698 C7H9+ 1 93.0699 -0.61
94.0651 C6H8N+ 1 94.0651 -0.17
95.0491 C6H7O+ 1 95.0491 -0.22
96.0807 C6H10N+ 1 96.0808 -0.58
103.0542 C8H7+ 1 103.0542 0.03
104.0495 C7H6N+ 1 104.0495 0.33
104.0618 C8H8+ 1 104.0621 -2.03
105.0698 C8H9+ 1 105.0699 -0.44
115.0542 C9H7+ 1 115.0542 -0.23
117.0572 C8H7N+ 1 117.0573 -0.6
117.0698 C9H9+ 1 117.0699 -0.57
118.0649 C8H8N+ 1 118.0651 -2.33
119.0732 C8H9N+ 1 119.073 1.76
119.0858 C9H11+ 1 119.0855 1.96
120.0808 C8H10N+ 1 120.0808 -0.13
128.0619 C10H8+ 1 128.0621 -1.18
129.0699 C10H9+ 1 129.0699 0.26
130.0651 C9H8N+ 1 130.0651 -0.27
131.0729 C9H9N+ 1 131.073 -0.46
132.0807 C9H10N+ 1 132.0808 -0.19
134.0963 C9H12N+ 1 134.0964 -0.94
144.0807 C10H10N+ 1 144.0808 -0.25
146.0963 C10H12N+ 1 146.0964 -0.72
184.1121 C13H14N+ 1 184.1121 -0.09
186.1275 C13H16N+ 1 186.1277 -1.48
188.1433 C13H18N+ 1 188.1434 -0.62
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
50.015 1189659.2 1
51.0227 1808538.6 2
53.0386 8828987 13
55.0542 10884881 17
56.0495 3802637.5 5
57.0335 4094666.5 6
65.0384 1362214.5 2
67.0542 2700269.5 4
69.0698 2773377.5 4
77.0385 21482510 33
79.0542 135775648 213
81.0333 1007312.2 1
82.0651 977803.8 1
84.0807 5369463.5 8
91.0542 8389180 13
93.0698 650095.5 1
94.0651 7991055.5 12
95.0491 29832330 46
96.0807 751143.6 1
103.0542 100667384 158
104.0495 1185257 1
104.0618 1189971 1
105.0698 635576576 999
115.0542 5222418 8
117.0572 8221739 12
117.0698 5111989 8
118.0649 1024190.1 1
119.0732 1211272.9 1
119.0858 1031812.7 1
120.0808 4129179.2 6
128.0619 833433.4 1
129.0699 1194851.9 1
130.0651 5094224 8
131.0729 2000596.5 3
132.0807 15922485 25
134.0963 1951547.5 3
144.0807 1241608.6 1
146.0963 4256840 6
184.1121 722215.6 1
186.1275 1324596.6 2
188.1433 3302186 5
//
