ACCESSION: UF015213
RECORD_TITLE: Benzidine; APCI-ITFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  115.0542 28296 584
  116.0495 3062.4 63
  116.0621 2298.2 47
  117.0573 25216.8 520
  127.0542 3258.6 67
  128.0495 4262.7 88
  128.062 27750.3 573
  129.0447 1672.3 34
  129.0699 10083.2 208
  130.0651 35517.9 733
  139.0542 36714.7 758
  140.0495 15574.3 321
  140.0621 2254.7 46
  141.0573 7402.7 152
  141.0699 3517.5 72
  142.0651 1999 41
  143.0729 2898.4 59
  145.0648 2800.7 57
  152.0622 1946.9 40
  154.0651 17068.8 352
  155.0604 11382.2 235
  155.073 4073.4 84
  156.0808 48376.7 999
  165.0575 1384.2 28
  166.0651 17368.8 358
  167.073 25578.8 528
  168.0682 4077 84
  180.0555 1189.6 24
  181.0761 9128.9 188
  182.0839 14325.3 295
  183.0917 3513.7 72
