ACCESSION: UF015211
RECORD_TITLE: Benzidine; APCI-ITFT; MS2; CE: 105; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 105 (nominal)
AC$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.
  117.0573 21822.5 230
  118.0651 1240.8 13
  128.0621 21445.8 226
  129.0699 8590.1 90
  130.0651 25312 266
  132.0808 1358.1 14
  139.0542 14872.3 156
  140.0495 3163.7 33
  140.0621 4296.1 45
  141.07 2800.1 29
  142.0651 4120.8 43
  143.073 9916.4 104
  154.0651 5637.5 59
  155.0604 5972.9 62
  155.0729 2078.2 21
  156.0808 84675.3 893
  157.0886 12757.5 134
  158.0839 5551.6 58
  166.0651 39302.6 414
  167.073 47867.9 504
  168.0683 5580.6 58
  168.0808 11689.7 123
  169.0761 10718 113
  169.0887 2711.4 28
  170.0601 1738.6 18
  182.0839 21786.9 229
  183.068 5596 59
  183.0917 78897.6 832
  184.0995 94718.9 999
