MassBank Record: SM878901



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


ACCESSION: 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, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
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$LINK: CHEMSPIDER 18156
AC$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$CHROMATOGRAPHY: RETENTION_TIME 9.862 min AC$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 //