ACCESSION: MSBNK-UFZ-WANA1317213166PH
RECORD_TITLE: Benzidine; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2023.08.13
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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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 0.598 min

MS$FOCUSED_ION: BASE_PEAK 94.0651
MS$FOCUSED_ION: PRECURSOR_M/Z 185.1073
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4330923.5
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$SPLASH: splash10-014i-0900000000-68faf0fd6787a0f285d6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0384 C5H5+ 1 65.0386 -2.32
  92.0495 C6H6N+ 1 92.0495 0.29
  93.0573 C6H7N+ 1 93.0573 -0.05
  107.0608 C6H7N2+ 1 107.0604 4.39
  115.054 C9H7+ 1 115.0542 -2.06
  117.0573 C8H7N+ 1 117.0573 -0.24
  118.0652 C8H8N+ 1 118.0651 0.6
  128.062 C10H8+ 1 128.0621 -0.21
  130.0652 C9H8N+ 1 130.0651 0.29
  132.0807 C9H10N+ 1 132.0808 -0.51
  140.0496 C10H6N+ 1 140.0495 0.58
  141.0699 C11H9+ 1 141.0699 0.01
  142.0651 C10H8N+ 1 142.0651 -0.09
  143.0729 C10H9N+ 1 143.073 -0.09
  144.0807 C10H10N+ 1 144.0808 -0.52
  151.0542 C12H7+ 1 151.0542 -0.14
  152.062 C12H8+ 1 152.0621 -0.25
  153.0573 C11H7N+ 1 153.0573 0.16
  155.0604 C10H7N2+ 1 155.0604 0.45
  156.0809 C11H10N+ 1 156.0808 0.62
  158.0964 C11H12N+ 1 158.0964 -0.37
  166.0653 C12H8N+ 1 166.0651 1.04
  167.073 C12H9N+ 1 167.073 0.58
  168.0808 C12H10N+ 1 168.0808 -0.05
  169.0759 C11H9N2+ 1 169.076 -0.93
  169.0885 C12H11N+ 1 169.0886 -0.77
  170.0836 C11H10N2+ 1 170.0838 -1.19
  179.0604 C12H7N2+ 1 179.0604 -0.11
  183.0916 C12H11N2+ 1 183.0917 -0.34
  184.0996 C12H12N2+ 1 184.0995 0.33
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  65.0384 2844.7 4
  92.0495 24945.3 40
  93.0573 70179.2 113
  107.0608 1067.9 1
  115.054 2313.3 3
  117.0573 1847.2 2
  118.0652 6962.8 11
  128.062 3481.6 5
  130.0652 3777.3 6
  132.0807 3846.1 6
  140.0496 3297.2 5
  141.0699 94593.1 153
  142.0651 1842.8 2
  143.0729 14215.5 23
  144.0807 15299 24
  151.0542 38295.7 62
  152.062 11738.5 19
  153.0573 12400.7 20
  155.0604 3042.4 4
  156.0809 3148.5 5
  158.0964 18726.5 30
  166.0653 2397.6 3
  167.073 306246.2 496
  168.0808 616095.6 999
  169.0759 4675.9 7
  169.0885 74328 120
  170.0836 5842 9
  179.0604 20164.9 32
  183.0916 2154.5 3
  184.0996 149920.4 243
//