ACCESSION: MSBNK-Eawag-EQ347208
RECORD_TITLE: N-Nitrosofenfluramine; LC-ESI-QFT; MS2; CE: 150; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3472
CH$NAME: N-Nitrosofenfluramine
CH$NAME: N-Ethyl-N-nitroso-1-[3-(trifluoromethyl)phenyl]-2-propanamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H15F3N2O
CH$EXACT_MASS: 260.11365
CH$SMILES: CCN(C(C)Cc1cccc(c1)C(F)(F)F)N=O
CH$IUPAC: InChI=1S/C12H15F3N2O/c1-3-17(16-18)9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9H,3,7H2,1-2H3
CH$LINK: INCHIKEY
JVGWNJLSTCQSCZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
27523939
CH$LINK: COMPTOX
DTXSID20891492
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 10.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 261.1206
MS$FOCUSED_ION: PRECURSOR_M/Z 261.1209
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$SPLASH: splash10-0a59-9500000000-1a3b8dcb9b4386130eca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.43
51.0229 C4H3+ 1 51.0229 0.07
53.0022 C3HO+ 1 53.0022 0.73
53.0385 C4H5+ 1 53.0386 -0.69
53.9974 C2NO+ 1 53.9974 0
57.0135 C3H2F+ 1 57.0135 -0.08
59.0291 C3H4F+ 1 59.0292 -0.25
61.0072 C5H+ 1 61.0073 -0.93
62.0151 C5H2+ 1 62.0151 -0.19
63.0229 C5H3+ 1 63.0229 -0.26
64.0307 C5H4+ 1 64.0308 -0.49
65.0386 C5H5+ 1 65.0386 0.05
66.0464 C5H6+ 1 66.0464 -0.18
68.9946 CF3+ 1 68.9947 -1.18
69.0135 C4H2F+ 1 69.0135 -0.65
74.0151 C6H2+ 1 74.0151 -0.56
75.004 C3HF2+ 1 75.0041 -0.57
75.0229 C6H3+ 1 75.0229 -0.75
77.0021 C5HO+ 1 77.0022 -0.92
77.0385 C6H5+ 1 77.0386 -0.6
81.0135 C5H2F+ 1 81.0135 -0.18
83.0291 C5H4F+ 1 83.0292 -0.66
87.0229 C7H3+ 1 87.0229 -0.42
89.0386 C7H5+ 1 89.0386 -0.3
90.0464 C7H6+ 1 90.0464 0.09
91.0542 C7H7+ 1 91.0542 0.26
93.0135 C6H2F+ 1 93.0135 0.16
95.0292 C6H4F+ 1 95.0292 -0.05
95.0491 C6H7O+ 1 95.0491 -0.12
96.037 C6H5F+ 1 96.037 0.21
98.0151 C8H2+ 1 98.0151 0.09
99.0229 C8H3+ 1 99.0229 -0.17
101.0196 C5H3F2+ 1 101.0197 -1.32
102.0463 C8H6+ 1 102.0464 -0.7
103.0543 C8H7+ 1 103.0542 0.71
105.0448 C6H5N2+ 1 105.0447 0.81
107.0292 C7H4F+ 1 107.0292 0.14
108.037 C7H5F+ 1 108.037 -0.18
109.0448 C7H6F+ 1 109.0448 -0.04
111.0239 C6H4FO+ 1 111.0241 -1.17
112.0118 C6H2F2+ 1 112.0119 -1.05
113.0197 C6H3F2+ 1 113.0197 -0.56
113.0397 C6H6FO+ 1 113.0397 0
114.0274 C6H4F2+ 1 114.0276 -1.12
115.0542 C9H7+ 1 115.0542 0.2
119.0292 C8H4F+ 1 119.0292 0.13
120.0369 C8H5F+ 1 120.037 -0.58
123.0353 C6H4FN2+ 1 123.0353 -0.43
125.0198 C7H3F2+ 1 125.0197 0.38
125.0387 C10H5+ 1 125.0386 0.67
126.0463 C10H6+ 1 126.0464 -0.57
127.0353 C7H5F2+ 1 127.0354 -0.5
130.0649 C9H8N+ 1 130.0651 -1.5
131.0303 C6H5F2O+ 1 131.0303 -0.06
132.0181 C6H3F3+ 1 132.0181 0.1
133.026 C6H4F3+ 1 133.026 -0.01
137.0397 C8H6FO+ 1 137.0397 0
138.0275 C8H4F2+ 1 138.0276 -0.2
139.0353 C8H5F2+ 1 139.0354 -0.24
141.0258 C6H3F2N2+ 1 141.0259 -0.36
146.0526 C10H7F+ 1 146.0526 -0.27
147.0353 C8H4FN2+ 1 147.0353 -0.09
151.0353 C9H5F2+ 1 151.0354 -0.81
158.0338 C8H5F3+ 1 158.0338 -0.17
159.0415 C8H6F3+ 1 159.0416 -0.76
164.0433 C10H6F2+ 1 164.0432 0.44
166.0465 C9H6F2N+ 1 166.0463 1.37
179.0541 C10H7F2N+ 1 179.0541 -0.21
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
50.0151 1294932 5
51.0229 930210.8 3
53.0022 1250006.4 4
53.0385 581039.8 2
53.9974 323720.2 1
57.0135 24461824 94
59.0291 14027414 54
61.0072 351264.9 1
62.0151 3566126.5 13
63.0229 35069840 135
64.0307 3396497.5 13
65.0386 1699856.4 6
66.0464 1015379.9 3
68.9946 1650874.2 6
69.0135 994245.8 3
74.0151 3338888.8 12
75.004 2751654.2 10
75.0229 11213738 43
77.0021 11438759 44
77.0385 1204818.8 4
81.0135 2814808 10
83.0291 190963280 740
87.0229 784236.2 3
89.0386 79175416 306
90.0464 16041124 62
91.0542 1626858.1 6
93.0135 12802373 49
95.0292 1344012.5 5
95.0491 1702958.8 6
96.037 290608.2 1
98.0151 28235898 109
99.0229 82858336 321
101.0196 574582.3 2
102.0463 291913.3 1
103.0543 577156.3 2
105.0448 790182.4 3
107.0292 4018277 15
108.037 1836552.4 7
109.0448 257735088 999
111.0239 820229.2 3
112.0118 261792 1
113.0197 3224857 12
113.0397 877907.6 3
114.0274 665328 2
115.0542 3662891.5 14
119.0292 12431222 48
120.0369 1200890.6 4
123.0353 1487230.5 5
125.0198 869817.4 3
125.0387 307466.2 1
126.0463 276488.8 1
127.0353 1219893.5 4
130.0649 734163 2
131.0303 1348017.2 5
132.0181 2051773.2 7
133.026 2048919.4 7
137.0397 2003441.2 7
138.0275 3976232.8 15
139.0353 2810761 10
141.0258 8292776.5 32
146.0526 2648726.2 10
147.0353 16047854 62
151.0353 1003695 3
158.0338 1524480.8 5
159.0415 3204964 12
164.0433 272049.7 1
166.0465 1087149 4
179.0541 551633.7 2
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