ACCESSION: UF015212
RECORD_TITLE: Benzidine; APCI-ITFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  115.0542 9709.6 113
  116.0619 1585.7 18
  117.0573 25235 295
  128.062 23719.9 278
  129.0699 10703.6 125
  130.0651 33632.7 394
  132.0807 1424.1 16
  139.0542 27168.9 318
  140.0494 6146.4 72
  140.062 3096.6 36
  141.0573 3722.8 43
  141.0699 3014 35
  142.0651 3519.3 41
  143.0729 7252.2 85
  145.0648 1974.5 23
  152.062 1534.7 17
  154.0652 7795.5 91
  155.0604 7407.3 86
  155.073 2676.8 31
  156.0807 85178.8 999
  157.0761 1559.4 18
  157.0886 3929.2 46
  158.0838 2698.1 31
  166.0651 33385.5 391
  167.0729 45956.4 538
  168.0682 8551.3 100
  168.0808 6882.4 80
  169.076 3407.4 39
  169.0885 1274.5 14
  170.06 2561.7 30
  180.0555 1230 14
  181.076 3062.2 35
  182.0839 30738.3 360
  183.0679 3656.3 42
  183.0917 36502.8 428
  184.0756 1568.3 18
  184.0995 26578.4 311
