MassBank Record: SM823401



 N-Butylbenzenesulfonamide; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: 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, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
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$LINK: CHEMSPIDER 18156
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE 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 //