ACCESSION: MSBNK-UFZ-WANA0380155BE0PH
RECORD_TITLE: 4,4`-Thiodianiline; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-00di-0940000000-ad7d87a522b1dc25c6b1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  80.0493 C5H6N+ 1 80.0495 -2.73
  93.0571 C6H7N+ 1 93.0573 -2.17
  94.065 C6H8N+ 1 94.0651 -1.19
  124.0213 C6H6NS+ 1 124.0215 -2.29
  125.029 C6H7NS+ 1 125.0294 -3.01
  129.0695 C10H9+ 1 129.0699 -2.94
  134.0182 C8H6S+ 1 134.0185 -1.69
  139.0539 C11H7+ 1 139.0542 -2.32
  156.0806 C11H10N+ 1 156.0808 -1.45
  167.0726 C12H9N+ 1 167.073 -1.96
  171.0259 C11H7S+ 1 171.0263 -2.46
  173.0416 C11H9S+ 1 173.0419 -2.06
  183.026 C12H7S+ 1 183.0263 -1.63
  184.0337 C12H8S+ 1 184.0341 -2.03
  184.0993 C12H12N2+ 1 184.0995 -0.83
  199.0447 C12H9NS+ 1 199.045 -1.4
  200.0525 C12H10NS+ 1 200.0528 -1.84
  211.0321 C12H7N2S+ 1 211.0324 -1.82
  215.0631 C12H11N2S+ 1 215.0637 -3.02
  216.0713 C12H12N2S+ 1 216.0716 -1.44
  217.079 C12H13N2S+ 1 217.0794 -1.63
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  80.0493 32612.1 19
  93.0571 91825.1 53
  94.065 3439 2
  124.0213 1707720.6 999
  125.029 3912.7 2
  129.0695 10558.8 6
  134.0182 6612.6 3
  139.0539 26870.5 15
  156.0806 17041.9 9
  167.0726 139233.1 81
  171.0259 18623 10
  173.0416 16665.1 9
  183.026 142511.8 83
  184.0337 123890.7 72
  184.0993 17087.2 9
  199.0447 327318.9 191
  200.0525 563296.9 329
  211.0321 95518.3 55
  215.0631 6198.1 3
  216.0713 153740.3 89
  217.079 369587.3 216
//