ACCESSION: UF026112
RECORD_TITLE: 1-[3-(trifluoromethyl)phenyl]methanamine; APCI-ITFT; MS2; CE: 120; 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 120 (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: 15
PK$PEAK: m/z int. rel.int.
  77.0023 2543.3 9
  83.0293 10958.8 42
  89.0387 7736.6 29
  90.0465 6870.2 26
  99.023 11423.4 44
  109.0448 258609.4 999
  119.0292 8044.1 31
  123.0353 2381.2 9
  133.0261 3445.8 13
  137.0397 1358 5
  139.0355 9213.1 35
  141.0259 3528.1 13
  147.0354 39611 153
  158.0337 2007.2 7
  159.0417 58100.3 224
