ACCESSION: MSBNK-Eawag-EQ346809
RECORD_TITLE: Norfenfluramine; 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 3468
CH$NAME: Norfenfluramine
CH$NAME: 1-[3-(trifluoromethyl)phenyl]propan-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H12F3N
CH$EXACT_MASS: 203.09218
CH$SMILES: CC(CC1=CC(=CC=C1)C(F)(F)F)N
CH$IUPAC: InChI=1S/C10H12F3N/c1-7(14)5-8-3-2-4-9(6-8)10(11,12)13/h2-4,6-7H,5,14H2,1H3
CH$LINK: CAS
673-18-7
CH$LINK: PUBCHEM
CID:15897
CH$LINK: INCHIKEY
MLBHFBKZUPLWBD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
15108
CH$LINK: COMPTOX
DTXSID60904717
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 5.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 204.0993
MS$FOCUSED_ION: PRECURSOR_M/Z 204.0995
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$SPLASH: splash10-0541-9100000000-4c60c11595de21c4ba4f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.43
51.0229 C4H3+ 1 51.0229 -1.3
53.0022 C3HO+ 1 53.0022 -0.02
53.9975 C2NO+ 1 53.9974 0.18
57.0135 C3H2F+ 1 57.0135 -0.26
59.0291 C3H4F+ 1 59.0292 -0.25
61.0072 C5H+ 1 61.0073 -1.09
62.0151 C5H2+ 1 62.0151 -0.35
63.0229 C5H3+ 1 63.0229 -0.42
64.0307 C5H4+ 1 64.0308 -0.49
65.0197 C2H3F2+ 1 65.0197 -0.05
65.0385 C5H5+ 1 65.0386 -0.56
66.0463 C5H6+ 1 66.0464 -0.93
68.9946 CF3+ 1 68.9947 -0.74
69.0135 C4H2F+ 1 69.0135 -0.5
71.0292 C4H4F+ 1 71.0292 -0.07
74.015 C6H2+ 1 74.0151 -0.97
75.004 C3HF2+ 1 75.0041 -0.84
75.0229 C6H3+ 1 75.0229 -1.02
76.0306 C6H4+ 1 76.0308 -1.34
77.0021 C5HO+ 2 77.0022 -1.05
81.0135 C5H2F+ 1 81.0135 -0.55
83.0291 C5H4F+ 1 83.0292 -0.9
87.0229 C7H3+ 1 87.0229 -0.53
89.0385 C7H5+ 1 89.0386 -0.64
90.0464 C7H6+ 1 90.0464 0.09
91.0542 C7H7+ 1 91.0542 0.26
93.0135 C6H2F+ 1 93.0135 -0.05
95.0102 C3H2F3+ 1 95.0103 -0.64
95.0291 C6H4F+ 1 95.0292 -0.79
95.0491 C6H7O+ 2 95.0491 -0.54
96.037 C6H5F+ 1 96.037 -0.1
98.0151 C8H2+ 1 98.0151 -0.22
99.0229 C8H3+ 1 99.0229 -0.47
101.0197 C5H3F2+ 1 101.0197 -0.43
102.0464 C8H6+ 1 102.0464 0.28
105.0447 C6H5N2+ 1 105.0447 -0.33
107.0291 C7H4F+ 1 107.0292 -0.51
108.0369 C7H5F+ 1 108.037 -0.83
109.0448 C7H6F+ 1 109.0448 -0.23
113.0196 C6H3F2+ 1 113.0197 -1.26
114.0276 C6H4F2+ 1 114.0276 0.81
115.0542 C9H7+ 1 115.0542 -0.41
119.0291 C8H4F+ 1 119.0292 -0.12
120.037 C8H5F+ 1 120.037 0.5
123.0353 C6H4FN2+ 1 123.0353 0.06
125.0197 C7H3F2+ 1 125.0197 -0.26
125.0387 C10H5+ 1 125.0386 1.39
126.0464 C10H6+ 1 126.0464 0.3
127.0355 C7H5F2+ 1 127.0354 0.76
131.03 CH4F3N3O+ 2 131.0301 -0.82
132.018 C6H3F3+ 1 132.0181 -0.65
133.0259 C6H4F3+ 1 133.026 -0.38
138.0274 C8H4F2+ 1 138.0276 -0.85
141.0258 C6H3F2N2+ 1 141.0259 -0.36
146.0524 C10H7F+ 1 146.0526 -1.3
147.0352 C8H4FN2+ 1 147.0353 -0.7
151.0351 C9H5F2+ 1 151.0354 -1.68
157.0257 C8H4F3+ 1 157.026 -1.41
158.0338 C8H5F3+ 1 158.0338 -0.04
164.0433 C10H6F2+ 1 164.0432 0.74
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
50.0151 4332384.5 13
51.0229 2927854 8
53.0022 4360152 13
53.9975 509505.3 1
57.0135 111811280 340
59.0291 33455430 102
61.0072 4139851 12
62.0151 19087554 58
63.0229 122387864 373
64.0307 10628842 32
65.0197 425036.5 1
65.0385 4175805 12
66.0463 893448.4 2
68.9946 6240477.5 19
69.0135 2708667.2 8
71.0292 374887.8 1
74.015 20060284 61
75.004 7548001 23
75.0229 27008246 82
76.0306 1099762.5 3
77.0021 8922558 27
81.0135 9479902 28
83.0291 327582304 999
87.0229 2854170.8 8
89.0385 165312832 504
90.0464 14740135 44
91.0542 2142433 6
93.0135 29038018 88
95.0102 361192.9 1
95.0291 542096.2 1
95.0491 2545363.2 7
96.037 460820.3 1
98.0151 100985152 307
99.0229 108592576 331
101.0197 1296598.5 3
102.0464 1085356.9 3
105.0447 951812.5 2
107.0291 12101944 36
108.0369 3438704 10
109.0448 155548816 474
113.0196 4058427 12
114.0276 1562415.5 4
115.0542 4549811 13
119.0291 5884582.5 17
120.037 1783643 5
123.0353 1033101.9 3
125.0197 907388.8 2
125.0387 373009.8 1
126.0464 940099.2 2
127.0355 497566.1 1
131.03 1535198.6 4
132.018 4062626 12
133.0259 423232.2 1
138.0274 4455939.5 13
141.0258 6957189.5 21
146.0524 1568803.2 4
147.0352 5211145 15
151.0351 422411.9 1
157.0257 365047.1 1
158.0338 1258340.9 3
164.0433 353212.1 1
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