ACCESSION: MSBNK-UFZ-WANA038013D9F1PH
RECORD_TITLE: 4,4`-Thiodianiline; 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$NAME: 4,4`-Thiodianiline
CH$NAME: 4-(4-aminophenyl)sulfanylaniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₂N₂S
CH$EXACT_MASS: 216.072119384
CH$SMILES: NC1=CC=C(SC2=CC=C(N)C=C2)C=C1
CH$IUPAC: InChI=1S/C12H12N2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2
CH$LINK: CAS 139-65-1
CH$LINK: CHEBI 82374
CH$LINK: KEGG C19303
CH$LINK: PUBCHEM CID:8765
CH$LINK: INCHIKEY ICNFHJVPAJKPHW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8435
CH$LINK: COMPTOX DTXSID9021344

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-230
AC$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 2.293 min

MS$FOCUSED_ION: BASE_PEAK 217.0797
MS$FOCUSED_ION: PRECURSOR_M/Z 217.0794
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 11624007
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$SPLASH: splash10-00xr-0890000000-c4bdc50e18e450894b7f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  80.0493 C5H6N+ 1 80.0495 -1.97
  93.0571 C6H7N+ 1 93.0573 -1.68
  94.0653 C6H8N+ 1 94.0651 1.73
  124.0213 C6H6NS+ 1 124.0215 -1.79
  125.0292 C6H7NS+ 1 125.0294 -1.6
  129.0698 C10H9+ 1 129.0699 -0.22
  134.0184 C8H6S+ 1 134.0185 -0.66
  139.0538 C11H7+ 1 139.0542 -3.41
  156.0807 C11H10N+ 1 156.0808 -0.47
  167.0727 C12H9N+ 1 167.073 -1.5
  171.0258 C11H7S+ 1 171.0263 -2.63
  173.0417 C11H9S+ 1 173.0419 -1.44
  183.0261 C12H7S+ 1 183.0263 -0.97
  184.0338 C12H8S+ 1 184.0341 -1.61
  184.099 C12H12N2+ 1 184.0995 -2.74
  199.0449 C12H9NS+ 1 199.045 -0.86
  200.0526 C12H10NS+ 1 200.0528 -1.23
  211.0323 C12H7N2S+ 1 211.0324 -0.81
  215.0639 C12H11N2S+ 1 215.0637 0.74
  216.0715 C12H12N2S+ 1 216.0716 -0.45
  217.0791 C12H13N2S+ 1 217.0794 -1.42
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  80.0493 7181.4 4
  93.0571 43653.9 25
  94.0653 3580.7 2
  124.0213 1736699.9 999
  125.0292 3811.7 2
  129.0698 5565 3
  134.0184 3365.4 1
  139.0538 5512.4 3
  156.0807 5002.1 2
  167.0727 73780.2 42
  171.0258 8931.3 5
  173.0417 9461.3 5
  183.0261 57205.6 32
  184.0338 63324.3 36
  184.099 5187.9 2
  199.0449 160265.4 92
  200.0526 780306.4 448
  211.0323 59539 34
  215.0639 2756.4 1
  216.0715 149214.2 85
  217.0791 1352305.8 777
//