ACCESSION: MSBNK-Athens_Univ-AU242906
RECORD_TITLE: 4,4`-Thiodianiline; LC-ESI-QTOF; MS2; CE: Ramp 18.6-27.9 eV; R=35000; [M+H]+
DATE: 2019.04.08
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2429

CH$NAME: 4,4`-Thiodianiline
CH$NAME: 4-(4-aminophenyl)sulfanylaniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₂N₂S
CH$EXACT_MASS: 216.07211938
CH$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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 18.6-27.9 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.208 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 217.0789
MS$FOCUSED_ION: PRECURSOR_M/Z 217.0794
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-01b9-0890000000-fa0befcad819c1bf84d0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  80.0493 C5H6N+ 1 80.0495 -2.7
  93.0572 C6H7N+ 1 93.0573 -1.19
  123.0137 C6H5NS+ 1 123.0137 -0.52
  124.0212 C6H6NS+ 2 124.0215 -2.9
  125.0242 C5[13]CH6NS+ 1 125.0254 -10.01
  126.0171 C6H6N[34]S+ 1 126.0179 -5.91
  129.0692 C10H9+ 1 129.0699 -5.1
  139.0537 C11H7+ 1 139.0542 -3.46
  156.0799 C11H10N+ 1 156.0808 -5.46
  166.0664 C12H8N+ 2 166.0651 7.84
  167.072 C12H9N+ 1 167.073 -5.78
  168.0759 C11[13]CH9N+ 1 168.0769 -5.53
  171.0256 C11H7S+ 1 171.0263 -4.12
  173.0421 C11H9S+ 1 173.0419 0.66
  182.0834 C12H10N2+ 1 182.0838 -2.26
  183.0255 C12H7S+ 1 183.0263 -4.4
  183.0908 C12H11N2+ 1 183.0917 -4.83
  184.0333 C12H8S+ 1 184.0341 -4.68
  184.0989 C12H12N2+ 1 184.0995 -3.01
  185.0364 C11[13]CH8S+ 1 185.038 -8.76
  185.1018 C11[13]CH12N2+ 1 185.1034 -8.42
  198.0373 C12H8NS+ 1 198.0372 0.37
  199.0445 C12H9NS+ 1 199.045 -2.4
  200.0514 C12H10NS+ 1 200.0528 -7.34
  201.0392 C12H9N[34]S+ 1 201.0414 -10.89
  201.0531 C11[13]CH10NS+ 1 201.0567 -18.35
  202.0457 C12H10N[34]S+ 1 202.0492 -17.11
  211.0319 C12H7N2S+ 1 211.0324 -2.58
  212.0351 C11[13]CH7N2S+ 1 212.0363 -5.99
  215.0635 C12H11N2S+ 1 215.0637 -1.14
  216.0713 C12H12N2S+ 1 216.0716 -1.03
  217.0792 C12H13N2S+ 1 217.0794 -0.78
  218.0823 C11[13]CH13N2S+ 1 218.0833 -4.46
  219.0765 C12H13N2[34]S+ 1 219.0757 3.25
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  80.0493 2156 14
  93.0572 1156 7
  123.0137 1032 6
  124.0212 109860 731
  125.0242 7352 48
  126.0171 3816 25
  129.0692 992 6
  139.0537 5508 36
  156.0799 3520 23
  166.0664 1284 8
  167.072 14012 93
  168.0759 1304 8
  171.0256 1776 11
  173.0421 1396 9
  182.0834 1176 7
  183.0255 11392 75
  183.0908 6168 41
  184.0333 12496 83
  184.0989 25536 170
  185.0364 1636 10
  185.1018 3452 22
  198.0373 1016 6
  199.0445 43388 288
  200.0514 25572 170
  201.0392 3080 20
  201.0531 3312 22
  202.0457 928 6
  211.0319 7468 49
  212.0351 960 6
  215.0635 12276 81
  216.0713 48124 320
  217.0792 150012 999
  218.0823 16196 107
  219.0765 4504 29
//