ACCESSION: UF015210
RECORD_TITLE: Benzidine; APCI-ITFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  115.0542 1652.6 6
  117.0573 12194.1 46
  118.065 1396.1 5
  128.062 22689.4 86
  129.0698 6522.6 24
  130.0651 14956.6 57
  132.0808 1809.6 6
  139.0542 6657.5 25
  140.062 3958.3 15
  141.0697 1419.4 5
  142.065 1116.6 4
  143.0729 7338.6 28
  145.0648 971.7 3
  154.0651 2868.8 10
  155.0604 4923.6 18
  156.0807 56376.1 215
  157.076 1315.8 5
  157.0886 18625.8 71
  158.0838 4656.3 17
  166.0651 31612.8 120
  167.0729 38734.2 147
  168.0682 1467.5 5
  168.0808 15919.3 60
  169.0761 10858.9 41
  169.0886 4660.1 17
  182.0839 9737.5 37
  183.0679 6311.8 24
  183.0916 94885.1 362
  184.0994 261523.2 999
