ACCESSION: MSBNK-Athens_Univ-AU242904
RECORD_TITLE: 4,4`-Thiodianiline; LC-ESI-QTOF; MS2; CE: 40 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$NAME: 4,4`-Thiodianiline
CH$NAME: 4-(4-aminophenyl)sulfanylaniline
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 6.189 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$FOCUSED_ION: BASE_PEAK 217.0788
MS$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$SPLASH: splash10-00ea-0900000000-3ae85d83a60d441b3f10
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0538 C9H7+ 1 115.0542 -4
  117.0564 C8H7N+ 1 117.0573 -7.81
  122.0054 C6H4NS+ 2 122.0059 -4.43
  123.0129 C6H5NS+ 2 123.0137 -6.44
  124.0206 C6H6NS+ 2 124.0215 -7.38
  125.0237 C5[13]CH6NS+ 1 125.0254 -13.98
  126.0169 C6H6N[34]S+ 1 126.0179 -7.57
  127.0542 C10H7+ 1 127.0542 -0.53
  128.0613 C10H8+ 1 128.0621 -6.2
  129.0688 C10H9+ 1 129.0699 -8.61
  130.0651 C9H8N+ 1 130.0651 -0.2
  134.017 C8H6S+ 2 134.0185 -10.83
  138.0468 C11H6+ 2 138.0464 3.15
  139.0532 C11H7+ 1 139.0542 -7.34
  140.0568 C10[13]CH7+ 1 140.0581 -9.29
  141.0576 C10H7N+ 2 141.0573 2.07
  143.0717 C10H9N+ 1 143.073 -8.64
  146.018 C9H6S+ 2 146.0185 -3.16
  147.0251 C9H7S+ 2 147.0263 -8.38
  150.0455 C12H6+ 1 150.0464 -5.8
  152.0601 C12H8+ 1 152.0621 -13.12
  154.0644 C11H8N+ 1 154.0651 -4.93
  155.0609 C10H7N2+ 2 155.0604 3.3
  156.0796 C11H10N+ 1 156.0808 -7.52
  157.0848 C10[13]CH10N+ 1 157.0847 0.98
  158.017 C10H6S+ 1 158.0185 -9.03
  158.0849 C10H10N2+ 1 158.0838 6.55
  159.0225 C10H7S+ 1 159.0263 -23.73
  165.0566 C12H7N+ 2 165.0573 -4.4
  166.0636 C12H8N+ 1 166.0651 -9.11
  167.0717 C12H9N+ 1 167.073 -7.7
  168.0759 C11[13]CH9N+ 1 168.0769 -5.64
  169.0758 C11H9N2+ 2 169.076 -1.15
  171.0252 C11H7S+ 1 171.0263 -6.58
  171.0904 C11H11N2+ 1 171.0917 -7.62
  172.0324 C11H8S+ 1 172.0341 -10.21
  173.0372 C10[13]CH8S+ 1 173.038 -4.64
  175.0418 C10H9NS+ 1 175.045 -18.58
  181.0758 C12H9N2+ 2 181.076 -0.99
  182.0183 C12H6S+ 1 182.0185 -1.09
  182.0824 C12H10N2+ 1 182.0838 -8.09
  183.0256 C12H7S+ 1 183.0263 -3.66
  183.0907 C12H11N2+ 1 183.0917 -5.24
  184.0327 C12H8S+ 1 184.0341 -7.85
  184.0985 C12H12N2+ 1 184.0995 -5.21
  185.0357 C11[13]CH8S+ 1 185.038 -12.67
  185.102 C11[13]CH12N2+ 1 185.1034 -7.76
  186.0291 C12H8[34]S+ 1 186.0305 -7.39
  198.0357 C12H8NS+ 1 198.0372 -7.52
  199.0441 C12H9NS+ 1 199.045 -4.45
  200.0481 C11[13]CH9NS+ 1 200.0489 -4
  201.0397 C12H9N[34]S+ 1 201.0414 -8.45
  211.0314 C12H7N2S+ 1 211.0324 -4.75
  214.0562 C12H10N2S+ 1 214.0559 1.2
  215.0629 C12H11N2S+ 1 215.0637 -3.82
  216.0696 C12H12N2S+ 1 216.0716 -9.33
  217.0747 C12H13N2S+ 1 217.0794 -21.86
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  115.0538 1088 16
  117.0564 724 10
  122.0054 492 7
  123.0129 4620 69
  124.0206 66700 999
  125.0237 4844 72
  126.0169 2940 44
  127.0542 456 6
  128.0613 3056 45
  129.0688 1676 25
  130.0651 2456 36
  134.017 1028 15
  138.0468 368 5
  139.0532 35860 537
  140.0568 6764 101
  141.0576 844 12
  143.0717 1128 16
  146.018 400 5
  147.0251 1600 23
  150.0455 380 5
  152.0601 2736 40
  154.0644 3064 45
  155.0609 752 11
  156.0796 11168 167
  157.0848 1960 29
  158.017 596 8
  158.0849 744 11
  159.0225 436 6
  165.0566 516 7
  166.0636 7852 117
  167.0717 18748 280
  168.0759 3032 45
  169.0758 784 11
  171.0252 9432 141
  171.0904 756 11
  172.0324 7604 113
  173.0372 1360 20
  175.0418 480 7
  181.0758 512 7
  182.0183 1968 29
  182.0824 2200 32
  183.0256 8636 129
  183.0907 6412 96
  184.0327 18036 270
  184.0985 22168 332
  185.0357 2500 37
  185.102 3152 47
  186.0291 992 14
  198.0357 8308 124
  199.0441 40464 606
  200.0481 7300 109
  201.0397 2564 38
  211.0314 2160 32
  214.0562 2572 38
  215.0629 3384 50
  216.0696 2124 31
  217.0747 512 7
//