ACCESSION: MSBNK-UFZ-WANA0380237762PH
RECORD_TITLE: 4,4`-Thiodianiline; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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$SPLASH: splash10-00di-1900000000-0f522f93cff4b1f3291e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
66.0461 C5H6+ 1 66.0464 -4.19
76.0305 C6H4+ 1 76.0308 -2.85
80.0493 C5H6N+ 1 80.0495 -2.49
93.0571 C6H7N+ 1 93.0573 -2.1
97.0105 C5H5S+ 1 97.0106 -1.3
106.9947 C6H3S+ 1 106.995 -2.59
115.0538 C9H7+ 1 115.0542 -3.72
123.0138 C6H5NS+ 1 123.0137 0.25
124.0213 C6H6NS+ 1 124.0215 -2.09
125.029 C6H7NS+ 1 125.0294 -3.17
128.0619 C10H8+ 1 128.0621 -1.04
129.0696 C10H9+ 1 129.0699 -2.21
134.0182 C8H6S+ 1 134.0185 -1.66
139.0539 C11H7+ 1 139.0542 -2.17
140.0614 C11H8+ 1 140.0621 -4.67
143.0724 C10H9N+ 1 143.073 -3.72
147.0258 C9H7S+ 1 147.0263 -3.34
149.0292 C8H7NS+ 1 149.0294 -1.03
154.0656 C11H8N+ 1 154.0651 2.82
156.0806 C11H10N+ 1 156.0808 -1.44
166.0649 C12H8N+ 1 166.0651 -1.17
167.0727 C12H9N+ 1 167.073 -1.79
168.0805 C12H10N+ 1 168.0808 -1.5
171.0259 C11H7S+ 1 171.0263 -2.11
172.0339 C11H8S+ 1 172.0341 -1.48
173.0416 C11H9S+ 1 173.0419 -1.99
183.026 C12H7S+ 1 183.0263 -1.46
183.0915 C12H11N2+ 1 183.0917 -0.84
184.0338 C12H8S+ 1 184.0341 -1.86
184.0992 C12H12N2+ 1 184.0995 -1.41
185.029 C11H7NS+ 1 185.0294 -2.07
198.0368 C12H8NS+ 1 198.0372 -1.88
199.0447 C12H9NS+ 1 199.045 -1.55
200.0526 C12H10NS+ 1 200.0528 -1.39
211.0321 C12H7N2S+ 1 211.0324 -1.8
215.0633 C12H11N2S+ 1 215.0637 -1.95
216.0712 C12H12N2S+ 1 216.0716 -1.51
217.0791 C12H13N2S+ 1 217.0794 -1.28
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
66.0461 9480.7 3
76.0305 12237.3 4
80.0493 391723.9 140
93.0571 382364.8 136
97.0105 39932.6 14
106.9947 6081.2 2
115.0538 7880 2
123.0138 8677.4 3
124.0213 2792207.8 999
125.029 9745.6 3
128.0619 5523.9 1
129.0696 42242.9 15
134.0182 16360 5
139.0539 386638.7 138
140.0614 7400.1 2
143.0724 4062.2 1
147.0258 3996.4 1
149.0292 3768.1 1
154.0656 3793.6 1
156.0806 84155.8 30
166.0649 36906.4 13
167.0727 361157.4 129
168.0805 6728.7 2
171.0259 48447.1 17
172.0339 33280.8 11
173.0416 18525 6
183.026 345922 123
183.0915 25083.4 8
184.0338 355381.2 127
184.0992 113078.7 40
185.029 4562.5 1
198.0368 20744.4 7
199.0447 879933.1 314
200.0526 171644.9 61
211.0321 104961.3 37
215.0633 50777 18
216.0712 112503.2 40
217.0791 23014.9 8
//
