MSBNK-CASMI_2016-SM878901.txt

ACCESSION: MSBNK-CASMI_2016-SM878901
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 8789
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 9.862 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$SPLASH: splash10-052f-5900000000-2fa472f57a904ec60c24
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0231 C4H3+ 1 51.0229 4.19
  53.0388 C4H5+ 1 53.0386 4.34
  55.018 C3H3O+ 1 55.0178 2.72
  57.0701 C4H9+ 1 57.0699 3.15
  72.0808 C4H10N+ 1 72.0808 0.87
  77.0386 C6H5+ 1 77.0386 0.42
  79.0543 C6H7+ 1 79.0542 0.53
  81.0335 C5H5O+ 1 81.0335 0.66
  81.0699 C6H9+ 1 81.0699 0.65
  94.0413 C6H6O+ 1 94.0413 -0.04
  95.0492 C6H7O+ 1 95.0491 0.28
  105.0448 C6H5N2+ 1 105.0447 0.24
  109.0648 C7H9O+ 1 109.0648 -0.35
  141.0004 C6H5O2S+ 1 141.0005 -0.36
  149.0234 C8H5O3+ 1 149.0233 0.81
  158.0271 C6H8NO2S+ 1 158.027 0.37
  173.0268 C7H9O3S+ 1 173.0267 0.68
  214.0896 C10H16NO2S+ 1 214.0896 -0.06
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  51.0231 695666.4 12
  53.0388 6683069 117
  55.018 342461 5
  57.0701 4449322.5 77
  72.0808 2021391.8 35
  77.0386 14576003 255
  79.0543 267017 4
  81.0335 862074.4 15
  81.0699 276327.7 4
  94.0413 1855146 32
  95.0492 27000330 473
  105.0448 9402063 164
  109.0648 359018.3 6
  141.0004 57023492 999
  149.0234 67949 1
  158.0271 38687440 677
  173.0268 207274.4 3
  214.0896 5499700 96
//