ACCESSION: MSBNK-Athens_Univ-AU242903
RECORD_TITLE: 4,4`-Thiodianiline; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2019.04.05
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$NAME: 4,4`-Thiodianiline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₂N₂S
CH$EXACT_MASS: 216.0721194
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 6.223 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$FOCUSED_ION: BASE_PEAK 217.0786
MS$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$SPLASH: splash10-00ea-0910000000-307d58d7234b19160494
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  123.0123 C6H5NS+ 2 123.0137 -11.43
  124.0206 C6H6NS+ 2 124.0215 -7.92
  125.0235 C5[13]CH6NS+ 1 125.0254 -15.75
  126.016 C6H6N[34]S+ 1 126.0179 -14.71
  128.0612 C10H8+ 1 128.0621 -6.85
  129.069 C10H9+ 1 129.0699 -6.88
  130.0659 C9H8N+ 2 130.0651 6.18
  134.0167 C11H2+ 2 134.0151 11.82
  139.0527 C11H7+ 1 139.0542 -10.96
  140.0567 C10[13]CH7+ 1 140.0581 -10.55
  143.0711 C10H9N+ 1 143.073 -12.84
  154.0627 C11H8N+ 1 154.0651 -15.76
  156.0791 C11H10N+ 1 156.0808 -10.5
  157.083 C10[13]CH10N+ 1 157.0847 -10.6
  159.0252 C10H7S+ 1 159.0263 -6.89
  166.0633 C12H8N+ 1 166.0651 -11.22
  167.0716 C12H9N+ 1 167.073 -8.28
  168.0749 C11[13]CH9N+ 1 168.0769 -11.59
  171.0245 C11H7S+ 1 171.0263 -10.37
  171.0904 C11H11N2+ 1 171.0917 -7.22
  172.0317 C11H8S+ 1 172.0341 -13.82
  173.0389 C11H9S+ 1 173.0419 -17.39
  181.0746 C12H9N2+ 1 181.076 -7.83
  182.0829 C12H10N2+ 1 182.0838 -5.28
  183.0246 C12H7S+ 1 183.0263 -9.25
  183.0899 C12H11N2+ 1 183.0917 -9.58
  184.0323 C12H8S+ 1 184.0341 -9.68
  184.0979 C12H12N2+ 1 184.0995 -8.8
  185.0352 C11[13]CH8S+ 1 185.038 -15.22
  185.1012 C11[13]CH12N2+ 1 185.1034 -11.83
  186.0288 C12H8[34]S+ 1 186.0305 -9.21
  188.0512 C11H10NS+ 1 188.0528 -8.97
  198.0363 C12H8NS+ 1 198.0372 -4.63
  199.0438 C12H9NS+ 1 199.045 -5.99
  200.0505 C12H10NS+ 1 200.0528 -11.95
  202.0443 C12H10N[34]S+ 1 202.0492 -24.45
  211.0313 C12H7N2S+ 1 211.0324 -5.54
  212.0344 C11[13]CH7N2S+ 1 212.0363 -9.18
  213.0315 C12H7N2[34]S+ 1 213.0288 12.83
  214.0545 C12H10N2S+ 1 214.0559 -6.59
  215.0624 C12H11N2S+ 1 215.0637 -6.43
  216.0703 C12H12N2S+ 1 216.0716 -5.81
  217.0773 C12H13N2S+ 1 217.0794 -9.82
  218.0801 C11[13]CH13N2S+ 1 218.0833 -14.53
  219.0769 C12H13N2[34]S+ 1 219.0757 5.24
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  123.0123 2572 28
  124.0206 90408 999
  125.0235 6900 76
  126.016 4084 45
  128.0612 744 8
  129.069 2076 22
  130.0659 760 8
  134.0167 1020 11
  139.0527 18080 199
  140.0567 1996 22
  143.0711 460 5
  154.0627 920 10
  156.0791 8260 91
  157.083 1108 12
  159.0252 576 6
  166.0633 2392 26
  167.0716 21296 235
  168.0749 3128 34
  171.0245 3956 43
  171.0904 776 8
  172.0317 2612 28
  173.0389 1396 15
  181.0746 472 5
  182.0829 2136 23
  183.0246 18748 207
  183.0899 7292 80
  184.0323 21472 237
  184.0979 31372 346
  185.0352 3072 33
  185.1012 4340 47
  186.0288 1076 11
  188.0512 568 6
  198.0363 3144 34
  199.0438 54064 597
  200.0505 21424 236
  202.0443 1036 11
  211.0313 7804 86
  212.0344 1572 17
  213.0315 500 5
  214.0545 1284 14
  215.0624 9612 106
  216.0703 12348 136
  217.0773 8520 94
  218.0801 1412 15
  219.0769 484 5
//