ACCESSION: MSBNK-LCSB-LU093606
RECORD_TITLE: 4,4`-Thiodianiline; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 936
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 6267
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6266
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 4,4'-Thiodianiline
CH$NAME: 4-(4-aminophenyl)sulfanylaniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₂N₂S
CH$EXACT_MASS: 216.0721
CH$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

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.268 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 217.0794
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8043859.46875
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 2.99.2

PK$SPLASH: splash10-00e9-6900000000-0b46496bb9f47a27ad58
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 1.38
  53.0386 C4H5+ 1 53.0386 -0.19
  55.0542 C4H7+ 1 55.0542 0.18
  61.0106 C2H5S+ 1 61.0106 0.02
  80.0495 C5H6N+ 1 80.0495 -0.16
  93.0574 C6H7N+ 1 93.0573 0.56
  97.0107 C5H5S+ 1 97.0106 0.69
  111.0234 C9H3+ 1 111.0229 4.16
  124.0216 C6H6NS+ 1 124.0215 0.53
  141.9875 C9H2S+ 1 141.9872 2.14
  157.0111 C10H5S+ 1 157.0106 3.06
  171.0264 C11H7S+ 1 171.0263 0.37
  199.0451 C12H9NS+ 1 199.045 0.55
  215.0639 C12H11N2S+ 1 215.0637 0.76
  216.0712 C12H12N2S+ 1 216.0716 -1.9
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  51.023 2696.6 1
  53.0386 30517.4 16
  55.0542 14008.9 7
  61.0106 75711.8 39
  80.0495 1259041.1 664
  93.0574 191653.1 101
  97.0107 128354.9 67
  111.0234 24966.5 13
  124.0216 1893268.9 999
  141.9875 30017.8 15
  157.0111 6367.9 3
  171.0264 95790.2 50
  199.0451 403343.8 212
  215.0639 20927.9 11
  216.0712 10260.9 5
//