ACCESSION: UF015205
RECORD_TITLE: Benzidine; APCI-ITFT; MS2; CE: 65; 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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 65 (nominal)
AC$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$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  128.062 1215.4 99
  129.07 2016.7 164
  156.0808 12215.5 999
  167.073 4864.3 397
  169.0506 1447.2 118
  169.0887 1396.1 114
