ACCESSION: UF026114
RECORD_TITLE: 1-[3-(trifluoromethyl)phenyl]methanamine; APCI-ITFT; MS2; CE: 180; 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 180 (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: 14
PK$PEAK: m/z int. rel.int.
  63.023 6227 116
  75.023 1510.8 28
  77.0023 2134.6 40
  83.0293 53229.6 999
  89.0387 30705.8 576
  90.0465 3983.6 74
  93.0136 5427.8 101
  98.0152 12579.3 236
  99.023 30037.2 563
  109.0449 45596.6 855
  119.029 1202.7 22
  138.0276 1228.5 23
  141.0262 2599.1 48
  147.0355 1675.8 31
