ACCESSION: MSBNK-Eawag-EQ346806
RECORD_TITLE: Norfenfluramine; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-0a4i-0900000000-8a895616acd24f49c4b2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0134 C3H2F+ 1 57.0135 -1.31
  63.0228 C5H3+ 1 63.0229 -2.17
  75.0229 C6H3+ 1 75.0229 -1.02
  83.0291 C5H4F+ 1 83.0292 -0.9
  89.0385 C7H5+ 1 89.0386 -1.31
  90.0464 C7H6+ 1 90.0464 -0.46
  95.0291 C6H4F+ 1 95.0292 -0.47
  99.0229 C8H3+ 1 99.0229 -0.27
  109.0448 C7H6F+ 1 109.0448 -0.23
  119.0291 C8H4F+ 1 119.0292 -0.46
  123.0353 C6H4FN2+ 1 123.0353 -0.02
  133.0258 C6H4F3+ 1 133.026 -0.91
  137.0397 C8H6FO+ 2 137.0397 0.15
  139.0353 C8H5F2+ 1 139.0354 -0.24
  146.0527 C10H7F+ 1 146.0526 0.69
  147.0353 C8H4FN2+ 1 147.0353 -0.29
  155.0604 C10H7N2+ 1 155.0604 0.29
  158.0338 C8H5F3+ 1 158.0338 -0.04
  159.0415 C8H6F3+ 1 159.0416 -0.51
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  57.0134 1082497.1 1
  63.0228 1127838.4 1
  75.0229 3186144.5 3
  83.0291 6164580 6
  89.0385 3919721.5 3
  90.0464 5539369 5
  95.0291 1699790.4 1
  99.0229 2313523.2 2
  109.0448 613939200 604
  119.0291 9761217 9
  123.0353 1339541.8 1
  133.0258 2709419.2 2
  137.0397 5280277 5
  139.0353 68890752 67
  146.0527 2365786.8 2
  147.0353 53117068 52
  155.0604 1586265.4 1
  158.0338 1606714.1 1
  159.0415 1014399936 999
//