ACCESSION: UF024007
RECORD_TITLE: o-Chloroaniline; APCI-ITFT; MS2; CE: 45; 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 240
CH$NAME: o-Chloroaniline
CH$NAME: (2-chlorophenyl)amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C6H6ClN
CH$EXACT_MASS: 127.01888
CH$SMILES: NC1=C(Cl)C=CC=C1
CH$IUPAC: InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2
CH$LINK: CAS 27134-26-5
CH$LINK: PUBCHEM CID:7240
CH$LINK: INCHIKEY AKCRQHGQIJBRMN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13854248
AC$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 45 (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 128.02599
MS$FOCUSED_ION: PRECURSOR_M/Z 128.02615
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE RMassBank
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  65.0386 3495.2 6
  92.0494 36266.7 67
  93.0573 10212.5 18
  128.026 539243.9 999
