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MassBank Record: MSBNK-Eawag-EQ346808

Norfenfluramine; LC-ESI-QFT; MS2; CE: 150; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

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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