ACCESSION: MSBNK-Athens_Univ-AU211505
RECORD_TITLE: Norfenfluramine; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2015.12.05
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2115
CH$NAME: Norfenfluramine
CH$NAME: 1-[3-(trifluoromethyl)phenyl]propan-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H12F3N
CH$EXACT_MASS: 203.0921840
CH$SMILES: CC(N)CC1=CC(=CC=C1)C(F)(F)F
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
1886-26-6
CH$LINK: PUBCHEM
CID:15897
CH$LINK: INCHIKEY
MLBHFBKZUPLWBD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
15108
CH$LINK: COMPTOX
DTXSID60904717
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.9 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 204.0989
MS$FOCUSED_ION: PRECURSOR_M/Z 204.0995
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3
PK$SPLASH: splash10-0a4i-0900000000-305c66af6e481870696f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
109.0446 C7H6F+ 1 109.0448 -2.16
110.0481 C5H6N2O+ 1 110.0475 5.47
113.0191 C6H3F2+ 1 113.0197 -5.33
119.0284 C8H4F+ 1 119.0292 -6.11
120.0322 C6H4N2O+ 1 120.0318 3.6
127.0347 C7H5F2+ 1 127.0354 -5.14
131.0291 C9H4F+ 1 131.0292 -0.65
132.0161 C6H3F3+ 1 132.0181 -15.26
133.025 C6H4F3+ 1 133.026 -6.98
137.0394 C3H5F2N3O+ 3 137.0395 -0.62
138.0269 C8H4F2+ 1 138.0276 -5.08
139.0346 C8H5F2+ 1 139.0354 -5.62
140.0386 C6H5FN2O+ 2 140.038 3.74
141.0246 C6H3F2N2+ 2 141.0259 -8.83
146.0516 C10H7F+ 1 146.0526 -6.78
147.0341 C8H4FN2+ 2 147.0353 -7.87
148.0374 C6H5F3N+ 1 148.0369 3.89
151.0342 C9H5F2+ 1 151.0354 -8.08
158.033 C8H5F3+ 1 158.0338 -5.09
159.0405 C8H6F3+ 1 159.0416 -7.13
160.0441 C7[13]CH6F3+ 1 160.045 -5.62
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
109.0446 4544 125
110.0481 616 16
113.0191 624 17
119.0284 6012 165
120.0322 952 26
127.0347 344 9
131.0291 308 8
132.0161 584 16
133.025 2776 76
137.0394 1488 41
138.0269 1364 37
139.0346 8116 223
140.0386 1120 30
141.0246 400 11
146.0516 1372 37
147.0341 8160 224
148.0374 968 26
151.0342 888 24
158.033 1608 44
159.0405 36236 999
160.0441 3896 107
//
