ACCESSION: MSBNK-Eawag-EQ347209
RECORD_TITLE: N-Nitrosofenfluramine; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$SPLASH: splash10-053s-9100000000-ca16620959e6f8ecd86e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.03
51.0041 CHF2+ 1 51.0041 0.34
51.0229 C4H3+ 1 51.0229 0.26
53.0022 C3HO+ 1 53.0022 -0.02
53.0386 C4H5+ 1 53.0386 0.06
53.9974 C2NO+ 1 53.9974 -0.37
57.0135 C3H2F+ 1 57.0135 -0.43
59.0291 C3H4F+ 1 59.0292 -0.42
61.0072 C5H+ 1 61.0073 -1.25
62.0151 C5H2+ 1 62.0151 -0.51
63.0229 C5H3+ 1 63.0229 -0.42
64.0307 C5H4+ 1 64.0308 -0.49
65.0022 C4HO+ 1 65.0022 -0.63
65.0385 C5H5+ 1 65.0386 -0.87
66.0463 C5H6+ 1 66.0464 -1.39
67.9892 C3O2+ 1 67.9893 -1.04
68.9946 CF3+ 1 68.9947 -0.89
69.0135 C4H2F+ 1 69.0135 -0.5
71.029 C4H4F+ 1 71.0292 -1.76
74.015 C6H2+ 1 74.0151 -0.83
75.004 C3HF2+ 1 75.0041 -1.11
75.0229 C6H3+ 1 75.0229 -1.02
77.0021 C5HO+ 1 77.0022 -1.44
77.0385 C6H5+ 1 77.0386 -1.25
78.0463 C6H6+ 1 78.0464 -1.17
81.0135 C5H2F+ 1 81.0135 -0.43
83.0291 C5H4F+ 1 83.0292 -0.9
87.0229 C7H3+ 1 87.0229 -0.07
88.0118 C4H2F2+ 1 88.0119 -1
89.0385 C7H5+ 1 89.0386 -0.64
90.0464 C7H6+ 1 90.0464 -0.35
91.0542 C7H7+ 1 91.0542 0.04
93.0135 C6H2F+ 1 93.0135 -0.05
95.0292 C6H4F+ 1 95.0292 0.06
95.0491 C6H7O+ 1 95.0491 -0.85
96.0369 C6H5F+ 1 96.037 -1.25
98.0151 C8H2+ 1 98.0151 -0.22
99.0229 C8H3+ 1 99.0229 -0.57
101.0197 C5H3F2+ 1 101.0197 -0.72
102.0463 C8H6+ 1 102.0464 -1.19
105.0448 C6H5N2+ 1 105.0447 1.19
107.0291 C7H4F+ 1 107.0292 -0.51
108.0369 C7H5F+ 1 108.037 -1.2
109.0448 C7H6F+ 1 109.0448 -0.23
111.0239 C6H4FO+ 1 111.0241 -1.17
112.0118 C6H2F2+ 1 112.0119 -1.05
113.0195 C6H3F2+ 1 113.0197 -1.71
114.0275 C6H4F2+ 1 114.0276 -0.25
115.0542 C9H7+ 1 115.0542 -0.23
117.057 C8H7N+ 1 117.0573 -2.23
118.0212 C8H3F+ 1 118.0213 -1.01
119.0291 C8H4F+ 1 119.0292 -0.46
120.0369 C8H5F+ 1 120.037 -1
123.0351 C6H4FN2+ 1 123.0353 -1.73
125.0197 C7H3F2+ 1 125.0197 -0.02
125.0391 C10H5+ 1 125.0386 4.11
126.0464 C10H6+ 1 126.0464 -0.41
127.0354 C7H5F2+ 1 127.0354 -0.18
129.0447 C8H5N2+ 1 129.0447 -0.11
131.0298 C6H5F2O+ 1 131.0303 -3.65
132.0181 C6H3F3+ 1 132.0181 0.1
133.0258 C6H4F3+ 1 133.026 -1.29
138.0275 C8H4F2+ 1 138.0276 -0.64
139.0351 C8H5F2+ 1 139.0354 -2.25
141.0258 C6H3F2N2+ 1 141.0259 -0.86
146.0526 C10H7F+ 1 146.0526 -0.48
147.0352 C8H4FN2+ 1 147.0353 -0.36
151.0353 C9H5F2+ 1 151.0354 -0.81
157.0257 C8H4F3+ 1 157.026 -1.92
158.0335 C8H5F3+ 1 158.0338 -1.87
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
50.0151 3423236.2 18
51.0041 606590.8 3
51.0229 1720229.2 9
53.0022 2566859.8 13
53.0386 580206.6 3
53.9974 323838.2 1
57.0135 75132960 399
59.0291 20705918 110
61.0072 3519120.5 18
62.0151 14547371 77
63.0229 84256992 448
64.0307 6274343 33
65.0022 815192.2 4
65.0385 3466253 18
66.0463 292866.6 1
67.9892 239010.4 1
68.9946 3522690.5 18
69.0135 1843780.8 9
71.029 255586.7 1
74.015 16179395 86
75.004 5305881 28
75.0229 15389078 81
77.0021 4792695.5 25
77.0385 962123.9 5
78.0463 227492.2 1
81.0135 7031566.5 37
83.0291 187727072 999
87.0229 2605763.8 13
88.0118 1231367.8 6
89.0385 88594344 471
90.0464 8189241.5 43
91.0542 1741320.9 9
93.0135 17901160 95
95.0292 622433.2 3
95.0491 1793933.5 9
96.0369 717030.1 3
98.0151 67548568 359
99.0229 59438748 316
101.0197 843232.4 4
102.0463 527513.7 2
105.0448 1020151.5 5
107.0291 8316830.5 44
108.0369 1982496.5 10
109.0448 74879520 398
111.0239 687777.8 3
112.0118 680482.6 3
113.0195 1932641.9 10
114.0275 967207.2 5
115.0542 3603176.2 19
117.057 194976.2 1
118.0212 622130.7 3
119.0291 2702765.2 14
120.0369 1967099 10
123.0351 301562.8 1
125.0197 1152682.1 6
125.0391 204005.1 1
126.0464 287031.6 1
127.0354 788184.5 4
129.0447 263035.7 1
131.0298 342315.3 1
132.0181 1915688.6 10
133.0258 288759.9 1
138.0275 3032491 16
139.0351 304632.8 1
141.0258 3500869.2 18
146.0526 1055528.2 5
147.0352 2890749.2 15
151.0353 623395.2 3
157.0257 207181.5 1
158.0335 327513.3 1
//
