ACCESSION: MSBNK-UFZ-WANA1317237762PH
RECORD_TITLE: Benzidine; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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$SPLASH: splash10-014i-0900000000-eb8ad5a4608078cda534
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -1.5
  92.0496 C6H6N+ 1 92.0495 1.53
  93.0574 C6H7N+ 1 93.0573 1.34
  115.0544 C9H7+ 1 115.0542 1.59
  117.0574 C8H7N+ 1 117.0573 0.74
  118.0653 C8H8N+ 1 118.0651 1.12
  128.0623 C10H8+ 1 128.0621 1.58
  130.0651 C9H8N+ 1 130.0651 -0.06
  132.0814 C9H10N+ 1 132.0808 4.8
  140.0498 C10H6N+ 1 140.0495 2.43
  141.07 C11H9+ 1 141.0699 1.2
  142.0647 C10H8N+ 1 142.0651 -2.88
  143.073 C10H9N+ 1 143.073 0.44
  144.0807 C10H10N+ 1 144.0808 -0.63
  151.0543 C12H7+ 1 151.0542 0.77
  152.0623 C12H8+ 1 152.0621 1.35
  153.0575 C11H7N+ 1 153.0573 1.45
  155.0603 C10H7N2+ 1 155.0604 -0.34
  156.0805 C11H10N+ 1 156.0808 -1.83
  158.0958 C11H12N+ 1 158.0964 -3.75
  166.0653 C12H8N+ 1 166.0651 1.13
  167.0732 C12H9N+ 1 167.073 1.4
  168.081 C12H10N+ 1 168.0808 1.04
  169.0759 C11H9N2+ 1 169.076 -0.57
  169.0887 C12H11N+ 1 169.0886 0.76
  170.0834 C11H10N2+ 1 170.0838 -2.63
  179.0605 C12H7N2+ 1 179.0604 0.83
  183.0909 C12H11N2+ 1 183.0917 -4.34
  184.0998 C12H12N2+ 1 184.0995 1.66
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  65.0385 3401.6 15
  92.0496 11808 53
  93.0574 27284.3 122
  115.0544 4101.7 18
  117.0574 1915 8
  118.0653 3439.7 15
  128.0623 1886.6 8
  130.0651 2470.9 11
  132.0814 1580 7
  140.0498 1134.8 5
  141.07 60051.1 270
  142.0647 1303.8 5
  143.073 8319 37
  144.0807 5981.4 26
  151.0543 24579.7 110
  152.0623 10616.9 47
  153.0575 10998.5 49
  155.0603 1667.8 7
  156.0805 1883.1 8
  158.0958 5654.5 25
  166.0653 2938.7 13
  167.0732 221831.9 999
  168.081 178849.1 805
  169.0759 3267.2 14
  169.0887 35988.7 162
  170.0834 2628.6 11
  179.0605 12956.2 58
  183.0909 1753.4 7
  184.0998 65409.4 294
//