ACCESSION: MSBNK-UFZ-WANA131713D9F1PH
RECORD_TITLE: Benzidine; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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$SPLASH: splash10-00kr-0900000000-d749654166859d0eae29
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  92.0496 C6H6N+ 1 92.0495 1.79
  93.0575 C6H7N+ 1 93.0573 1.68
  118.0657 C8H8N+ 1 118.0651 4.99
  132.0804 C9H10N+ 1 132.0808 -3.07
  141.0701 C11H9+ 1 141.0699 1.71
  143.0732 C10H9N+ 1 143.073 1.59
  144.0811 C10H10N+ 1 144.0808 2.43
  151.0546 C12H7+ 1 151.0542 2.26
  158.0966 C11H12N+ 1 158.0964 1.26
  167.0733 C12H9N+ 1 167.073 2.06
  168.0811 C12H10N+ 1 168.0808 1.68
  169.0888 C12H11N+ 1 169.0886 1.32
  170.0841 C11H10N2+ 1 170.0838 1.33
  184.0999 C12H12N2+ 1 184.0995 2.15
  185.1078 C12H13N2+ 1 185.1073 2.48
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  92.0496 4743.5 9
  93.0575 25786.5 51
  118.0657 2505.3 5
  132.0804 1359.1 2
  141.0701 6581.3 13
  143.0732 1650 3
  144.0811 7540.3 15
  151.0546 1846.3 3
  158.0966 8135.5 16
  167.0733 18221.9 36
  168.0811 320496.2 641
  169.0888 13729.9 27
  170.0841 2308.2 4
  184.0999 51157.6 102
  185.1078 499361.4 999
//