ACCESSION: MSBNK-UFZ-WANA131711C9CFPH
RECORD_TITLE: Benzidine; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Benzidine
CH$NAME: 4-(4-aminophenyl)aniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₂N₂
CH$EXACT_MASS: 184.100048384
CH$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 92-87-5
CH$LINK: CHEBI 80495
CH$LINK: PUBCHEM CID:7111
CH$LINK: INCHIKEY HFACYLZERDEVSX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6844
CH$LINK: COMPTOX DTXSID2020137

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-200
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.596 min

MS$FOCUSED_ION: BASE_PEAK 94.0653
MS$FOCUSED_ION: PRECURSOR_M/Z 185.1073
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6262756.5
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2

PK$SPLASH: splash10-000i-0900000000-9a951e76779609be875e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  92.0494 C6H6N+ 1 92.0495 -0.53
  93.0572 C6H7N+ 1 93.0573 -0.94
  118.0652 C8H8N+ 1 118.0651 0.66
  144.0807 C10H10N+ 1 144.0808 -0.64
  158.0963 C11H12N+ 1 158.0964 -0.57
  167.0727 C12H9N+ 1 167.073 -1.5
  168.0807 C12H10N+ 1 168.0808 -0.5
  169.0885 C12H11N+ 1 169.0886 -0.3
  184.0996 C12H12N2+ 1 184.0995 0.66
  185.1071 C12H13N2+ 1 185.1073 -1.47
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  92.0494 3276.3 2
  93.0572 15120.2 9
  118.0652 1708.7 1
  144.0807 6058.7 3
  158.0963 4476 2
  167.0727 4762 2
  168.0807 241969.1 149
  169.0885 7106 4
  184.0996 35394.4 21
  185.1071 1614809.8 999
//