ACCESSION: MSBNK-Eawag-EQ346807
RECORD_TITLE: Norfenfluramine; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-0a4i-2900000000-26a7650e2f73962d1e30
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 -0.21
57.0134 C3H2F+ 1 57.0135 -1.13
59.0291 C3H4F+ 1 59.0292 -0.59
63.0229 C5H3+ 1 63.0229 -0.74
64.0307 C5H4+ 1 64.0308 -1.12
65.0385 C5H5+ 1 65.0386 -1.33
66.0464 C5H6+ 1 66.0464 -0.48
75.0041 C3HF2+ 1 75.0041 -0.44
75.0229 C6H3+ 1 75.0229 -1.02
77.0021 C5HO+ 2 77.0022 -0.92
83.0291 C5H4F+ 1 83.0292 -0.54
89.0386 C7H5+ 1 89.0386 -0.3
90.0464 C7H6+ 1 90.0464 0.2
93.0135 C6H2F+ 1 93.0135 -0.16
95.0291 C6H4F+ 1 95.0292 -0.37
98.0151 C8H2+ 1 98.0151 -0.53
99.0229 C8H3+ 1 99.0229 -0.17
107.029 C7H4F+ 1 107.0292 -1.07
108.0368 C7H5F+ 1 108.037 -2.03
109.0448 C7H6F+ 1 109.0448 -0.23
113.0195 C6H3F2+ 1 113.0197 -1.8
115.0542 C9H7+ 1 115.0542 0.12
119.0292 C8H4F+ 1 119.0292 0.04
123.0352 C6H4FN2+ 1 123.0353 -1
133.0259 C6H4F3+ 1 133.026 -0.23
137.0397 C8H6FO+ 2 137.0397 -0.43
138.0276 C8H4F2+ 1 138.0276 0.59
139.0354 C8H5F2+ 1 139.0354 -0.17
141.0258 C6H3F2N2+ 1 141.0259 -0.36
146.0526 C10H7F+ 1 146.0526 -0.34
147.0353 C8H4FN2+ 1 147.0353 -0.15
151.0355 C9H5F2+ 1 151.0354 0.84
155.0603 C10H7N2+ 1 155.0604 -0.22
158.0337 C8H5F3+ 1 158.0338 -0.23
159.0416 C8H6F3+ 1 159.0416 -0.01
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
53.0022 1461395.2 1
57.0134 5775346.5 5
59.0291 4500733 4
63.0229 7499470.5 7
64.0307 1124122.5 1
65.0385 1969269.2 2
66.0464 1963155.2 2
75.0041 1469457.4 1
75.0229 12458810 12
77.0021 16326749 16
83.0291 102305600 104
89.0386 56542800 57
90.0464 36232536 36
93.0135 4065273.2 4
95.0291 4226728.5 4
98.0151 4986914.5 5
99.0229 58285536 59
107.029 1940603.5 1
108.0368 2140606.8 2
109.0448 980567424 999
113.0195 2479257.8 2
115.0542 1825448.6 1
119.0292 42891248 43
123.0352 4415622 4
133.0259 10034305 10
137.0397 8737542 8
138.0276 2681585.8 2
139.0354 42648092 43
141.0258 10720660 10
146.0526 5029016 5
147.0353 95857896 97
151.0355 1278208.2 1
155.0603 1124239.6 1
158.0337 5716678.5 5
159.0416 159211856 162
//
