MSBNK-CASMI_2016-SM878401.txt

ACCESSION: MSBNK-CASMI_2016-SM878401
RECORD_TITLE: 4-Amino-N,N-dimethylbenzenesulfonamide; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8784
CH$NAME: 4-Amino-N,N-dimethylbenzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C8H12N2O2S
CH$EXACT_MASS: 200.06195
CH$SMILES: CN(C)S(=O)(=O)C1=CC=C(N)C=C1
CH$IUPAC: InChI=1S/C8H12N2O2S/c1-10(2)13(11,12)8-5-3-7(9)4-6-8/h3-6H,9H2,1-2H3
CH$LINK: CAS 1709-59-7
CH$LINK: PUBCHEM CID:74369
CH$LINK: INCHIKEY BABGMPQXLCJMSK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 66962
CH$LINK: COMPTOX DTXSID5061902
AC$INSTRUMENT: Q Exactive Plus 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 35  (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.230 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 201.069
MS$FOCUSED_ION: PRECURSOR_M/Z 201.0692
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0a4i-2900000000-6c9137873d8cfb45366b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0388 C4H5+ 1 53.0386 4.48
  55.0181 C3H3O+ 1 55.0178 3.97
  65.0387 C5H5+ 1 65.0386 1.45
  68.0496 C4H6N+ 1 68.0495 1.27
  69.0336 C4H5O+ 1 69.0335 1.07
  78.0339 C5H4N+ 1 78.0338 0.46
  79.0178 C5H3O+ 1 79.0178 -0.62
  80.0495 C5H6N+ 1 80.0495 0.1
  92.0495 C6H6N+ 1 92.0495 0.01
  95.0366 C5H5NO+ 1 95.0366 0.38
  96.0443 C5H6NO+ 1 96.0444 -1.29
  108.0444 C6H6NO+ 1 108.0444 0.02
  110.0601 C6H8NO+ 1 110.06 0.17
  120.0556 C6H6N3+ 1 120.0556 0.1
  130.982 C7HNS+ 1 130.9824 -3.59
  144.9975 C8H3NS+ 1 144.9981 -4.15
  156.0113 C6H6NO2S+ 1 156.0114 -0.35
  201.0692 C8H13N2O2S+ 1 201.0692 0.02
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  53.0388 81803.2 1
  55.0181 83800.8 1
  65.0387 2070017.8 29
  68.0496 2125812.5 30
  69.0336 95160.9 1
  78.0339 231924.1 3
  79.0178 323731.1 4
  80.0495 248804.6 3
  92.0495 23534666 332
  95.0366 89778.1 1
  96.0443 299572.7 4
  108.0444 26327126 371
  110.0601 2363322.2 33
  120.0556 441535.6 6
  130.982 90284.3 1
  144.9975 81986.3 1
  156.0113 70716040 999
  201.0692 3943650.5 55
//