ACCESSION: MSBNK-UFZ-WANA038011C9CFPH
RECORD_TITLE: 4,4`-Thiodianiline; LC-ESI-ITFT; MS2; CE: 40%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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$SPLASH: splash10-014i-0390000000-ccb616a129b21286da7c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  93.0571 C6H7N+ 1 93.0573 -1.76
  124.0213 C6H6NS+ 1 124.0215 -1.73
  167.0728 C12H9N+ 1 167.073 -1.14
  183.0259 C12H7S+ 1 183.0263 -2.22
  184.0337 C12H8S+ 1 184.0341 -2.2
  199.0449 C12H9NS+ 1 199.045 -0.71
  200.0526 C12H10NS+ 1 200.0528 -1.07
  211.0326 C12H7N2S+ 1 211.0324 0.78
  216.0716 C12H12N2S+ 1 216.0716 -0.03
  217.0791 C12H13N2S+ 1 217.0794 -1.49
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  93.0571 13195.6 4
  124.0213 1220170.6 376
  167.0728 17898.7 5
  183.0259 9925.1 3
  184.0337 12554.2 3
  199.0449 32389 9
  200.0526 484959.6 149
  211.0326 12673.5 3
  216.0716 76304.6 23
  217.0791 3237199.2 999
//