ACCESSION: MSBNK-CASMI_2016-SM823401
RECORD_TITLE: N-Butylbenzenesulfonamide; 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 8234

CH$NAME: N-Butylbenzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₅NO₂S
CH$EXACT_MASS: 213.08235
CH$SMILES: CCCCNS(=O)(=O)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C10H15NO2S/c1-2-3-9-11-14(12,13)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3
CH$LINK: CAS 3622-84-2
CH$LINK: CHEBI 44237
CH$LINK: PUBCHEM CID:19241
CH$LINK: INCHIKEY IPRJXAGUEGOFGG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 18156
CH$LINK: COMPTOX DTXSID7027540

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 9.859 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 214.0894
MS$FOCUSED_ION: PRECURSOR_M/Z 214.0896
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$SPLASH: splash10-052g-5900000000-5d23dc1ef544f9511251
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0153 C4H2+ 1 50.0151 4.62
  51.0232 C4H3+ 1 51.0229 4.79
  53.0388 C4H5+ 1 53.0386 4.63
  55.0181 C3H3O+ 1 55.0178 4.39
  57.0701 C4H9+ 1 57.0699 3.48
  72.0809 C4H10N+ 1 72.0808 1.29
  77.0386 C6H5+ 1 77.0386 0.72
  79.0543 C6H7+ 1 79.0542 1.3
  79.9802 H2NO2S+ 1 79.9801 1.08
  81.0335 C5H5O+ 1 81.0335 0.66
  81.0699 C6H9+ 1 81.0699 0.75
  94.0414 C6H6O+ 1 94.0413 0.44
  95.0492 C6H7O+ 1 95.0491 0.52
  105.0448 C6H5N2+ 1 105.0447 0.53
  109.0648 C7H9O+ 1 109.0648 0.07
  141.0005 C6H5O2S+ 1 141.0005 -0.03
  149.0235 C8H5O3+ 1 149.0233 1.32
  158.0271 C6H8NO2S+ 1 158.027 0.66
  159.011 C6H7O3S+ 1 159.011 0.05
  173.0269 C7H9O3S+ 1 173.0267 1.48
  214.0897 C10H16NO2S+ 1 214.0896 0.37
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  50.0153 370799.1 5
  51.0232 516392.7 7
  53.0388 7668317 113
  55.0181 272054.4 4
  57.0701 4781676 70
  72.0809 2344503 34
  77.0386 18292406 271
  79.0543 280566.5 4
  79.9802 239159 3
  81.0335 1254267.6 18
  81.0699 335887.4 4
  94.0414 2596836 38
  95.0492 34894380 517
  105.0448 11853565 175
  109.0648 456667.8 6
  141.0005 67324984 999
  149.0235 68129.9 1
  158.0271 46743468 693
  159.011 71264 1
  173.0269 287520.6 4
  214.0897 7323520.5 108
//