ACCESSION: MSBNK-Eawag-EQ346808
RECORD_TITLE: Norfenfluramine; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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 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$SPLASH: splash10-0a59-9600000000-c99ca184af0b590aa4b5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.83
51.0229 C4H3+ 1 51.0229 -0.91
53.0022 C3HO+ 1 53.0022 0.17
57.0135 C3H2F+ 1 57.0135 -0.43
59.0291 C3H4F+ 1 59.0292 -0.25
62.015 C5H2+ 1 62.0151 -1.15
63.0229 C5H3+ 1 63.0229 -0.26
64.0307 C5H4+ 1 64.0308 -0.49
65.0385 C5H5+ 1 65.0386 -0.56
66.0464 C5H6+ 1 66.0464 0.73
68.9946 CF3+ 1 68.9947 -0.6
69.0134 C4H2F+ 1 69.0135 -1.37
74.015 C6H2+ 1 74.0151 -1.51
75.004 C3HF2+ 1 75.0041 -0.57
75.0229 C6H3+ 1 75.0229 -0.89
77.0021 C5HO+ 2 77.0022 -0.92
81.0135 C5H2F+ 1 81.0135 0.07
83.0291 C5H4F+ 1 83.0292 -0.78
87.0229 C7H3+ 1 87.0229 -0.19
89.0385 C7H5+ 1 89.0386 -0.41
90.0464 C7H6+ 1 90.0464 -0.02
91.0541 C7H7+ 1 91.0542 -1.39
93.0135 C6H2F+ 1 93.0135 -0.27
95.0102 C3H2F3+ 1 95.0103 -0.64
95.0291 C6H4F+ 1 95.0292 -0.37
95.0491 C6H7O+ 2 95.0491 -0.75
98.0151 C8H2+ 1 98.0151 -0.12
99.0229 C8H3+ 1 99.0229 -0.27
101.0197 C5H3F2+ 1 101.0197 0.07
102.0463 C8H6+ 1 102.0464 -1
107.0291 C7H4F+ 1 107.0292 -0.23
108.0369 C7H5F+ 1 108.037 -0.55
109.0448 C7H6F+ 1 109.0448 -0.23
111.0241 C6H4FO+ 2 111.0241 0.01
113.0197 C6H3F2+ 1 113.0197 -0.56
113.0396 C6H6FO+ 2 113.0397 -0.7
114.0276 C6H4F2+ 1 114.0276 0.02
115.0542 C9H7+ 1 115.0542 -0.14
119.0292 C8H4F+ 1 119.0292 0.04
120.0369 C8H5F+ 1 120.037 -1
123.0352 C6H4FN2+ 1 123.0353 -0.59
125.0196 C7H3F2+ 1 125.0197 -0.9
127.0354 C7H5F2+ 1 127.0354 0.13
131.0301 CH4F3N3O+ 2 131.0301 0.4
132.0181 C6H3F3+ 1 132.0181 0.1
133.0259 C6H4F3+ 1 133.026 -0.69
137.0397 C8H6FO+ 2 137.0397 -0.07
138.0275 C8H4F2+ 1 138.0276 -0.2
139.0353 C8H5F2+ 1 139.0354 -0.6
141.0258 C6H3F2N2+ 1 141.0259 -0.72
146.0526 C10H7F+ 1 146.0526 0.07
147.0353 C8H4FN2+ 1 147.0353 -0.15
151.0355 C9H5F2+ 1 151.0354 0.64
158.0338 C8H5F3+ 1 158.0338 0.15
159.0416 C8H6F3+ 1 159.0416 -0.01
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
50.0151 1491216.4 2
51.0229 1266646.9 2
53.0022 2105259.8 4
57.0135 33901300 68
59.0291 21246158 42
62.015 5098604 10
63.0229 52300920 105
64.0307 6158044.5 12
65.0385 2817226.2 5
66.0464 2145688.5 4
68.9946 2247255.2 4
69.0134 1191340.2 2
74.015 4937950 9
75.004 4170510.2 8
75.0229 17764012 35
77.0021 20882178 42
81.0135 4391881 8
83.0291 294078272 591
87.0229 1473076.2 2
89.0385 141760704 285
90.0464 35118340 70
91.0541 2009279.6 4
93.0135 17744862 35
95.0102 876264.4 1
95.0291 3080997.8 6
95.0491 1839552.8 3
98.0151 33860052 68
99.0229 129230240 259
101.0197 837919.6 1
102.0463 1133097.5 2
107.0291 5682293.5 11
108.0369 3786998.8 7
109.0448 496671488 999
111.0241 1197267.9 2
113.0197 6962612.5 14
113.0396 1656212.8 3
114.0276 1153983.2 2
115.0542 3783065.5 7
119.0292 24824078 49
120.0369 1050938.9 2
123.0352 3348302.8 6
125.0196 1021632.3 2
127.0354 1857481 3
131.0301 3136869.8 6
132.0181 3735267.5 7
133.0259 4335967 8
137.0397 3215911.5 6
138.0275 6231458.5 12
139.0353 6351677 12
141.0258 14445900 29
146.0526 4281967 8
147.0353 35044064 70
151.0355 1412831.5 2
158.0338 3851784 7
159.0416 9029090 18
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