ACCESSION: MSBNK-CASMI_2016-SM811101
RECORD_TITLE: 4,4`-Thiodianiline; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8111

CH$NAME: 4,4`-Thiodianiline
CH$NAME: 4-(4-aminophenyl)sulfanylaniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₂N₂S
CH$EXACT_MASS: 216.07212
CH$SMILES: C1=CC(=CC=C1N)SC2=CC=C(C=C2)N
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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.623 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 217.079
MS$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 2.3.1

PK$SPLASH: splash10-014i-0590000000-5072ba2a0959d316317b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  80.0494 C5H6N+ 1 80.0495 -0.47
  93.0572 C6H7N+ 1 93.0573 -0.75
  97.0107 C5H5S+ 1 97.0106 0.15
  114.9841 C2HN3OS+ 1 114.9835 4.93
  115.0542 C9H7+ 1 115.0542 -0.33
  124.0215 C6H6NS+ 1 124.0215 -0.48
  125.0295 C6H7NS+ 1 125.0294 0.93
  129.0698 C10H9+ 1 129.0699 -0.31
  134.0183 C8H6S+ 1 134.0185 -1.05
  139.0541 C11H7+ 1 139.0542 -0.72
  156.0809 C11H10N+ 1 156.0808 0.9
  159.0263 C10H7S+ 1 159.0263 -0.23
  166.065 C12H8N+ 1 166.0651 -0.88
  167.0729 C12H9N+ 1 167.073 -0.39
  171.026 C11H7S+ 1 171.0263 -1.84
  173.0416 C11H9S+ 1 173.0419 -1.77
  183.0262 C12H7S+ 1 183.0263 -0.41
  184.0341 C12H8S+ 1 184.0341 -0.14
  187.0212 C11H7OS+ 1 187.0212 0.13
  199.0449 C12H9NS+ 1 199.045 -0.36
  200.0528 C12H10NS+ 1 200.0528 -0.42
  201.037 C12H9OS+ 1 201.0369 0.47
  211.0323 C12H7N2S+ 1 211.0324 -0.51
  215.0634 C12H11N2S+ 1 215.0637 -1.82
  216.0718 C12H12N2S+ 1 216.0716 1.18
  217.0793 C12H13N2S+ 1 217.0794 -0.35
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  80.0494 1277521.5 17
  93.0572 1143156.8 15
  97.0107 130209.8 1
  114.9841 76194.9 1
  115.0542 81496.5 1
  124.0215 36968520 496
  125.0295 85806.1 1
  129.0698 138712.4 1
  134.0183 90374.4 1
  139.0541 473856.7 6
  156.0809 193594.7 2
  159.0263 107153.9 1
  166.065 82832.1 1
  167.0729 1759002.2 23
  171.026 312614 4
  173.0416 145965.3 1
  183.0262 1871903.9 25
  184.0341 1613935.4 21
  187.0212 78773.6 1
  199.0449 4417032 59
  200.0528 4770200.5 64
  201.037 378861.1 5
  211.0323 689938.2 9
  215.0634 122065.4 1
  216.0718 2525085.5 33
  217.0793 74399016 999
//