ACCESSION: MSBNK-UFZ-UF414301
RECORD_TITLE: 4,4`-Thiodianiline; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4143

CH$NAME: 4,4`-Thiodianiline
CH$NAME: 4-(4-Aminophenyl)sulfanylaniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₂N₂S
CH$EXACT_MASS: 216.0721
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.228 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 217.0801
MS$FOCUSED_ION: PRECURSOR_M/Z 217.0794
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1

PK$SPLASH: splash10-00di-0950000000-212a9b6624d7a4023da4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  80.0498 C5H6N+ 1 80.0495 3.87
  93.0577 C6H7N+ 1 93.0573 4.44
  124.022 C6H6NS+ 1 124.0215 3.88
  129.0705 C10H9+ 1 129.0699 4.64
  134.0187 C8H6S+ 1 134.0185 1.96
  143.0732 C10H9N+ 1 143.073 2.08
  156.0814 C11H10N+ 1 156.0808 3.76
  167.0737 C12H9N+ 1 167.073 4.61
  183.0272 C12H7S+ 1 183.0263 4.67
  184.0349 C12H8S+ 1 184.0341 4.45
  199.0459 C12H9NS+ 1 199.045 4.36
  200.0537 C12H10NS+ 1 200.0528 4.39
  201.0376 C12H9OS+ 1 201.0369 3.47
  211.0334 C12H7N2S+ 1 211.0324 4.51
  217.0803 C12H13N2S+ 1 217.0794 4.29
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  80.0498 19174.9 15
  93.0577 41406.7 32
  124.022 1253934.9 999
  129.0705 8405.1 6
  134.0187 4771.2 3
  143.0732 1731.2 1
  156.0814 10583.8 8
  167.0737 113020.4 90
  183.0272 96324.7 76
  184.0349 92710.5 73
  199.0459 264574.1 210
  200.0537 512901.8 408
  201.0376 3698.3 2
  211.0334 95366.1 75
  217.0803 473827.8 377
//