ACCESSION: MSBNK-UFZ-WANA0380213166PH
RECORD_TITLE: 4,4`-Thiodianiline; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2023.08.13
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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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 2.187 min

MS$FOCUSED_ION: BASE_PEAK 217.0796
MS$FOCUSED_ION: PRECURSOR_M/Z 217.0794
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 11636274
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$SPLASH: splash10-00di-0910000000-ecebd5085ca1a7283a4e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  66.0461 C5H6+ 1 66.0464 -4.77
  76.0305 C6H4+ 1 76.0308 -3.55
  80.0493 C5H6N+ 1 80.0495 -2.68
  93.0571 C6H7N+ 1 93.0573 -2.1
  94.0651 C6H8N+ 1 94.0651 0.02
  97.0104 C5H5S+ 1 97.0106 -2.72
  123.0135 C6H5NS+ 1 123.0137 -2.11
  124.0213 C6H6NS+ 1 124.0215 -2.21
  125.029 C6H7NS+ 1 125.0294 -2.62
  129.0696 C10H9+ 1 129.0699 -2.21
  134.0181 C8H6S+ 1 134.0185 -2.69
  139.0539 C11H7+ 1 139.0542 -2.17
  143.0732 C10H9N+ 1 143.073 1.61
  154.0655 C11H8N+ 1 154.0651 2.52
  156.0805 C11H10N+ 1 156.0808 -1.92
  166.0646 C12H8N+ 1 166.0651 -3
  167.0726 C12H9N+ 1 167.073 -1.88
  168.0804 C12H10N+ 1 168.0808 -2.14
  171.026 C11H7S+ 1 171.0263 -1.67
  172.0342 C11H8S+ 1 172.0341 0.47
  173.0416 C11H9S+ 1 173.0419 -2.08
  183.026 C12H7S+ 1 183.0263 -1.62
  184.0338 C12H8S+ 1 184.0341 -1.94
  184.0992 C12H12N2+ 1 184.0995 -1.57
  185.0294 C11H7NS+ 1 185.0294 0.15
  198.0371 C12H8NS+ 1 198.0372 -0.49
  199.0447 C12H9NS+ 1 199.045 -1.55
  200.0525 C12H10NS+ 1 200.0528 -1.84
  201.0472 C11H9N2S+ 1 201.0481 -4.7
  211.0321 C12H7N2S+ 1 211.0324 -1.8
  215.0634 C12H11N2S+ 1 215.0637 -1.74
  216.0712 C12H12N2S+ 1 216.0716 -1.79
  217.0791 C12H13N2S+ 1 217.0794 -1.42
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  66.0461 4492 1
  76.0305 2997.2 1
  80.0493 168336.3 62
  93.0571 263709.1 97
  94.0651 5277.3 1
  97.0104 17175.4 6
  123.0135 3378.6 1
  124.0213 2697951 999
  125.029 9206.7 3
  129.0696 30928.4 11
  134.0181 17400.7 6
  139.0539 164616 60
  143.0732 4569 1
  154.0655 3142.4 1
  156.0805 59296.3 21
  166.0646 14695.3 5
  167.0726 319890 118
  168.0804 5575.1 2
  171.026 39032.9 14
  172.0342 11636.3 4
  173.0416 23532.7 8
  183.026 339363.4 125
  184.0338 290617.2 107
  184.0992 65377.6 24
  185.0294 4346.1 1
  198.0371 4549.1 1
  199.0447 768439 284
  200.0525 450829.6 166
  201.0472 2821.3 1
  211.0321 159477.4 59
  215.0634 35114.7 13
  216.0712 195702.6 72
  217.0791 129545.2 47
//