ACCESSION: MSBNK-Eawag-EQ346801
RECORD_TITLE: Norfenfluramine; LC-ESI-QFT; MS2; CE: 15; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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$SPLASH: splash10-0k9i-0920000000-0a78f9fefe59ad3e4dcb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  109.0445 C7H6F+ 1 109.0448 -2.52
  159.0416 C8H6F3+ 1 159.0416 -0.32
  167.0665 C10H9F2+ 1 167.0667 -1.1
  172.0488 C9H7F3+ 1 172.0494 -3.58
  184.0933 C10H12F2N+ 1 184.0932 0.26
  187.0728 C10H10F3+ 1 187.0729 -0.38
  204.0995 C10H13F3N+ 1 204.0995 0.05
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  109.0445 1386437.4 1
  159.0416 626226048 711
  167.0665 1454253.9 1
  172.0488 1087985.2 1
  184.0933 1524343.8 1
  187.0728 879021056 999
  204.0995 446021120 506
//