ACCESSION: MSBNK-UFZ-WANA1317155BE0PH
RECORD_TITLE: Benzidine; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-014i-0900000000-93d0d51d8acda0c4af9f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  92.0496 C6H6N+ 1 92.0495 1.63
  93.0575 C6H7N+ 1 93.0573 1.93
  118.0654 C8H8N+ 1 118.0651 2.6
  141.0701 C11H9+ 1 141.0699 1.38
  143.0731 C10H9N+ 1 143.073 1.27
  144.081 C10H10N+ 1 144.0808 1.37
  151.0544 C12H7+ 1 151.0542 1.46
  158.0966 C11H12N+ 1 158.0964 1.16
  167.0732 C12H9N+ 1 167.073 1.69
  168.0811 C12H10N+ 1 168.0808 1.68
  169.0757 C11H9N2+ 1 169.076 -1.82
  169.0889 C12H11N+ 1 169.0886 1.59
  170.0839 C11H10N2+ 1 170.0838 0.35
  184.0999 C12H12N2+ 1 184.0995 1.99
  185.1078 C12H13N2+ 1 185.1073 2.65
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  92.0496 6317.8 27
  93.0575 17676.2 75
  118.0654 2890.1 12
  141.0701 12250.6 52
  143.0731 2545.1 10
  144.081 5767 24
  151.0544 4339.5 18
  158.0966 7140.9 30
  167.0732 44257.3 189
  168.0811 233736.2 999
  169.0757 1021.2 4
  169.0889 17292.4 73
  170.0839 2047.4 8
  184.0999 36969.3 158
  185.1078 131278.4 561
//