ACCESSION: UF015209
RECORD_TITLE: Benzidine; APCI-ITFT; MS2; CE: 75; R=60000; [M]+;  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 152
CH$NAME: Benzidine
CH$NAME: 4-(4-aminophenyl)aniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H12N2
CH$EXACT_MASS: 184.10005
CH$SMILES: NC1=CC=C(C=C1)C1=CC=C(N)C=C1
CH$IUPAC: InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2
CH$LINK: CAS 531-85-1
CH$LINK: KEGG C16444
CH$LINK: PUBCHEM CID:7111
CH$LINK: INCHIKEY HFACYLZERDEVSX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6844
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 185.10764
MS$FOCUSED_ION: PRECURSOR_M/Z 184.0995
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$DATA_PROCESSING: WHOLE RMassBank
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  115.0542 1254.2 2
  117.0572 3417.9 7
  128.062 15602.6 33
  129.0698 5945 12
  130.0651 5298.4 11
  139.0542 1185.3 2
  140.0619 1810.1 3
  143.0729 3375.4 7
  155.0603 2765.9 5
  156.0807 34218.1 73
  157.0885 9971.8 21
  158.0837 2390.6 5
  166.0651 11611.7 24
  167.0729 16751.6 35
  168.0807 7737 16
  169.076 3380.8 7
  169.0886 4211.3 8
  182.084 1266.8 2
  183.0679 2671.7 5
  183.0916 53234 113
  184.0994 468226.7 999
