ACCESSION: UF026113
RECORD_TITLE: 1-[3-(trifluoromethyl)phenyl]methanamine; APCI-ITFT; MS2; CE: 150; R=60000; [M+H]+;  direct infusion
DATE: 2012.05.28
AUTHORS: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: http://massbank.normandata.eu/MassBank/license.html
COPYRIGHT: Copyright (C) 2012
COMMENT: CONFIDENCE standard compound
COMMENT: WANA Internal ID 261
CH$NAME: 1-[3-(trifluoromethyl)phenyl]methanamine
CH$NAME: [3-(trifluoromethyl)benzyl]amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C8H8F3N
CH$EXACT_MASS: 175.06088
CH$SMILES: NCC1=CC(=CC=C1)C(F)(F)F
CH$IUPAC: InChI=1S/C8H8F3N/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-4H,5,12H2
CH$LINK: CAS 2740-83-2
CH$LINK: PUBCHEM CID:75962
CH$LINK: INCHIKEY YKNZTUQUXUXTLE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 68465
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: APCI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 60000
AC$CHROMATOGRAPHY: COLUMN_NAME 
AC$CHROMATOGRAPHY: FLOW_GRADIENT 
AC$CHROMATOGRAPHY: FLOW_RATE 
AC$CHROMATOGRAPHY: RETENTION_TIME 1.6 min
AC$CHROMATOGRAPHY: SOLVENT A 
AC$CHROMATOGRAPHY: SOLVENT B 
MS$FOCUSED_ION: BASE_PEAK 159.04173
MS$FOCUSED_ION: PRECURSOR_M/Z 176.06816
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE RMassBank
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  63.023 2701.3 20
  75.023 1763.3 13
  77.0023 3563.5 26
  83.0293 40153.8 298
  89.0387 26635.7 197
  90.0465 6754.1 50
  93.0136 2563.2 19
  98.0152 2922.4 21
  99.023 30898 229
  109.0449 134451.5 999
  119.0292 4582.3 34
  137.0398 1140.8 8
  138.0276 1417.2 10
  139.0355 2255.8 16
  141.026 5610.3 41
  147.0354 13739.7 102
  158.0339 1377.7 10
  159.0418 4099.4 30
