ACCESSION: MSBNK-UFZ-WANA131725AF82PH
RECORD_TITLE: Benzidine; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-014i-0900000000-96ca819e5109d99e87cc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 0.37
  92.0497 C6H6N+ 1 92.0495 2.03
  93.0575 C6H7N+ 1 93.0573 2
  115.0544 C9H7+ 1 115.0542 1.65
  118.0655 C8H8N+ 1 118.0651 3.19
  128.0624 C10H8+ 1 128.0621 3.01
  130.0651 C9H8N+ 1 130.0651 0.17
  140.0497 C10H6N+ 1 140.0495 1.67
  141.0701 C11H9+ 1 141.0699 1.63
  142.0653 C10H8N+ 1 142.0651 1.09
  143.0731 C10H9N+ 1 143.073 1.08
  144.0808 C10H10N+ 1 144.0808 0.11
  151.0544 C12H7+ 1 151.0542 1.17
  152.0624 C12H8+ 1 152.0621 2.26
  153.0576 C11H7N+ 1 153.0573 1.65
  155.0608 C10H7N2+ 1 155.0604 2.81
  158.0961 C11H12N+ 1 158.0964 -2.2
  166.0657 C12H8N+ 1 166.0651 3.61
  167.0732 C12H9N+ 1 167.073 1.68
  168.081 C12H10N+ 1 168.0808 1.58
  169.076 C11H9N2+ 1 169.076 0.06
  169.0888 C12H11N+ 1 169.0886 1.31
  179.0606 C12H7N2+ 1 179.0604 1.26
  183.092 C12H11N2+ 1 183.0917 1.91
  184.0999 C12H12N2+ 1 184.0995 1.91
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  65.0386 3521.3 18
  92.0497 6256 32
  93.0575 14834.9 78
  115.0544 9032.2 47
  118.0655 1319.5 6
  128.0624 2544.7 13
  130.0651 1134.7 5
  140.0497 1607.2 8
  141.0701 42269.4 222
  142.0653 1696.2 8
  143.0731 5442.3 28
  144.0808 1798.7 9
  151.0544 20664.6 108
  152.0624 11144.5 58
  153.0576 10231.2 53
  155.0608 2044.2 10
  158.0961 2092.2 11
  166.0657 4229 22
  167.0732 189810.7 999
  168.081 63732.2 335
  169.076 2091.2 11
  169.0888 20571.7 108
  179.0606 12361.4 65
  183.092 2643.4 13
  184.0999 42198.3 222
//