ACCESSION: MSBNK-Athens_Univ-AU242905
RECORD_TITLE: 4,4`-Thiodianiline; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 6.216 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: splash10-00dr-0900000000-42ee1ed21edab7093f2d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0528 C9H7+ 1 115.0542 -12.11
117.0563 C8H7N+ 1 117.0573 -8.35
122.0053 C6H4NS+ 2 122.0059 -4.89
123.013 C6H5NS+ 2 123.0137 -6.06
124.0204 C6H6NS+ 2 124.0215 -8.87
125.0241 C5[13]CH6NS+ 1 125.0254 -10.86
126.0161 C6H6N[34]S+ 1 126.0179 -14.09
126.0451 C10H6+ 1 126.0464 -9.94
127.0532 C10H7+ 1 127.0542 -8.33
128.061 C10H8+ 1 128.0621 -8.47
129.0679 C10H9+ 1 129.0699 -15.52
130.0641 C9H8N+ 1 130.0651 -7.57
131.0671 C8[13]CH8N+ 1 131.069 -14.96
134.0169 C8H6S+ 2 134.0185 -11.61
136.0198 C10H2N+ 2 136.0182 11.95
137.0381 C11H5+ 1 137.0386 -3.69
138.0443 C11H6+ 1 138.0464 -15.51
139.0529 C11H7+ 1 139.0542 -9.3
140.0561 C10[13]CH7+ 1 140.0581 -14.45
141.0584 C10H7N+ 2 141.0573 7.62
142.0629 C10H8N+ 1 142.0651 -15.49
143.072 C10H9N+ 1 143.073 -6.81
144.0808 C10H10N+ 1 144.0808 0.03
146.0166 C12H2+ 2 146.0151 10.56
147.0244 C12H3+ 2 147.0229 9.93
149.0287 C8H7NS+ 2 149.0294 -4.22
150.0446 C12H6+ 1 150.0464 -12.14
151.0525 C12H7+ 1 151.0542 -11.23
152.0607 C12H8+ 1 152.0621 -8.62
153.0575 C11H7N+ 2 153.0573 1.46
153.0656 C11[13]CH8+ 1 153.066 -2.28
154.0632 C11H8N+ 1 154.0651 -12.37
155.059 C10H7N2+ 1 155.0604 -8.84
156.0789 C11H10N+ 1 156.0808 -11.8
157.0839 C10[13]CH10N+ 1 157.0847 -5.26
158.0158 C10H6S+ 1 158.0185 -16.66
158.0836 C10H10N2+ 1 158.0838 -1.73
162.0361 C9H8NS+ 2 162.0372 -6.57
164.0519 C9H10NS+ 2 164.0528 -5.57
165.0559 C12H7N+ 1 165.0573 -8.59
166.0637 C12H8N+ 1 166.0651 -8.86
167.0711 C12H9N+ 1 167.073 -10.96
168.075 C11[13]CH9N+ 1 168.0769 -10.86
170.0165 C11H6S+ 1 170.0185 -11.71
171.0246 C11H7S+ 1 171.0263 -9.87
172.0317 C11H8S+ 1 172.0341 -14.27
173.0201 C11H7[34]S+ 1 173.0226 -14.55
173.0348 C10[13]CH8S+ 1 173.038 -18.37
174.0336 C11H8[34]S+ 1 174.0305 17.77
179.0612 C12H7N2+ 2 179.0604 4.75
181.0751 C12H9N2+ 2 181.076 -5.03
182.0173 C12H6S+ 1 182.0185 -6.46
182.081 C12H10N2+ 1 182.0838 -15.85
183.0246 C12H7S+ 1 183.0263 -9.23
183.0902 C12H11N2+ 1 183.0917 -7.99
184.0325 C12H8S+ 1 184.0341 -8.56
184.0979 C12H12N2+ 1 184.0995 -8.68
185.0197 C10H5N2S+ 1 185.0168 15.53
185.036 C11[13]CH8S+ 1 185.038 -11.15
185.101 C11[13]CH12N2+ 1 185.1034 -12.99
187.0414 C11H9NS+ 1 187.045 -19.3
196.0203 C12H6NS+ 1 196.0215 -6.14
197.0277 C12H7NS+ 1 197.0294 -8.73
198.0357 C12H8NS+ 1 198.0372 -7.5
199.0433 C12H9NS+ 1 199.045 -8.53
200.0461 C11[13]CH9NS+ 1 200.0489 -14.15
201.0397 C12H9N[34]S+ 1 201.0414 -8.35
213.0476 C12H9N2S+ 1 213.0481 -2.54
214.0537 C12H10N2S+ 1 214.0559 -10.57
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
115.0528 900 24
117.0563 800 21
122.0053 444 12
123.013 5340 146
124.0204 33276 910
125.0241 2940 80
126.0161 1480 40
126.0451 372 10
127.0532 1164 31
128.061 5084 139
129.0679 1784 48
130.0641 3960 108
131.0671 476 13
134.0169 700 19
136.0198 360 9
137.0381 400 10
138.0443 968 26
139.0529 36500 999
140.0561 6960 190
141.0584 680 18
142.0629 520 14
143.072 1212 33
144.0808 320 8
146.0166 700 19
147.0244 1788 48
149.0287 976 26
150.0446 912 24
151.0525 496 13
152.0607 4692 128
153.0575 588 16
153.0656 832 22
154.0632 4356 119
155.059 1640 44
156.0789 7860 215
157.0839 1332 36
158.0158 808 22
158.0836 524 14
162.0361 320 8
164.0519 336 9
165.0559 876 23
166.0637 7700 210
167.0711 10156 277
168.075 1480 40
170.0165 336 9
171.0246 19304 528
172.0317 6864 187
173.0201 836 22
173.0348 1192 32
174.0336 352 9
179.0612 348 9
181.0751 1396 38
182.0173 3508 96
182.081 2116 57
183.0246 2956 80
183.0902 3340 91
184.0325 8188 224
184.0979 9380 256
185.0197 320 8
185.036 1348 36
185.101 1260 34
187.0414 324 8
196.0203 508 13
197.0277 868 23
198.0357 7280 199
199.0433 12536 343
200.0461 2352 64
201.0397 720 19
213.0476 328 8
214.0537 1784 48
//
