ACCESSION: MSBNK-UFZ-WANA038025AF82PH
RECORD_TITLE: 4,4`-Thiodianiline; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-00di-1900000000-0ba792b0019ec6c60465
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
66.0462 C5H6+ 1 66.0464 -3.73
76.0306 C6H4+ 1 76.0308 -2.05
80.0493 C5H6N+ 1 80.0495 -1.73
93.0572 C6H7N+ 1 93.0573 -1.36
97.0105 C5H5S+ 1 97.0106 -1.22
106.9949 C6H3S+ 1 106.995 -1.23
115.0542 C9H7+ 1 115.0542 -0.53
123.0137 C6H5NS+ 1 123.0137 -0.25
124.0214 C6H6NS+ 1 124.0215 -1.48
125.0292 C6H7NS+ 1 125.0294 -1.04
128.062 C10H8+ 1 128.0621 -0.32
129.0696 C10H9+ 1 129.0699 -1.86
134.0182 C8H6S+ 1 134.0185 -1.89
139.054 C11H7+ 1 139.0542 -1.3
140.0617 C11H8+ 1 140.0621 -2.71
143.0728 C10H9N+ 1 143.073 -1.16
147.0261 C9H7S+ 1 147.0263 -1.16
149.029 C8H7NS+ 1 149.0294 -2.46
154.065 C11H8N+ 1 154.0651 -0.64
156.0806 C11H10N+ 1 156.0808 -1.14
166.065 C12H8N+ 1 166.0651 -0.89
167.0728 C12H9N+ 1 167.073 -1.06
171.0261 C11H7S+ 1 171.0263 -1.04
172.034 C11H8S+ 1 172.0341 -0.94
173.0414 C11H9S+ 1 173.0419 -3.05
182.0836 C12H10N2+ 1 182.0838 -1.6
183.0262 C12H7S+ 1 183.0263 -0.79
183.0916 C12H11N2+ 1 183.0917 -0.5
184.0339 C12H8S+ 1 184.0341 -1.03
184.0993 C12H12N2+ 1 184.0995 -1.07
185.0286 C11H7NS+ 1 185.0294 -4.05
198.0371 C12H8NS+ 1 198.0372 -0.57
199.0448 C12H9NS+ 1 199.045 -0.94
200.0529 C12H10NS+ 1 200.0528 0.37
201.0475 C11H9N2S+ 1 201.0481 -2.8
211.0324 C12H7N2S+ 1 211.0324 -0.36
215.0636 C12H11N2S+ 1 215.0637 -0.67
216.0715 C12H12N2S+ 1 216.0716 -0.1
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
66.0462 22589.6 8
76.0306 37072.2 13
80.0493 666235.2 240
93.0572 466398 168
97.0105 76718.4 27
106.9949 11236.8 4
115.0542 12468.8 4
123.0137 28869.4 10
124.0214 2770069.5 999
125.0292 13370.3 4
128.062 11805.2 4
129.0696 49751.9 17
134.0182 17509.8 6
139.054 588804.6 212
140.0617 22072.5 7
143.0728 8262.1 2
147.0261 11148.3 4
149.029 8613.1 3
154.065 14097.7 5
156.0806 110001.9 39
166.065 58373.9 21
167.0728 353186.5 127
171.0261 71707.4 25
172.034 83866.1 30
173.0414 10230.2 3
182.0836 5205.6 1
183.0262 244109.8 88
183.0916 31391.8 11
184.0339 347296.8 125
184.0993 147482.4 53
185.0286 5594.7 2
198.0371 58837.6 21
199.0448 833151.7 300
200.0529 53323.7 19
201.0475 5068.2 1
211.0324 55553.7 20
215.0636 48035.6 17
216.0715 56416.9 20
//
