ACCESSION: UF024113
RECORD_TITLE: 4-Fluoroaniline; 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 241
CH$NAME: 4-Fluoroaniline
CH$NAME: (4-fluorophenyl)amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C6H6FN
CH$EXACT_MASS: 111.04843
CH$SMILES: NC1=CC=C(F)C=C1
CH$IUPAC: InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2
CH$LINK: CAS 371-40-4
CH$LINK: KEGG C11014
CH$LINK: PUBCHEM CID:9731
CH$LINK: INCHIKEY KRZCOLNOCZKSDF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 9349
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 2.2 min
AC$CHROMATOGRAPHY: SOLVENT A 
AC$CHROMATOGRAPHY: SOLVENT B 
MS$FOCUSED_ION: BASE_PEAK 112.05543
MS$FOCUSED_ION: PRECURSOR_M/Z 112.0557
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE RMassBank
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  65.0385 5544.8 82
  74.0152 1441.3 21
  75.0229 67319.3 999
  83.0292 2735 40
  84.0369 1578 23
  92.0494 3947 58
  95.0291 8433.1 125
  111.0477 10048.4 149
  112.0556 2766.8 41
  123.0352 42308.3 627
