MassBank Record: SM880502



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


ACCESSION: SM880502
RECORD_TITLE: p-Toluenesulfonamide; 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 8805

CH$NAME: p-Toluenesulfonamide CH$NAME: 4-methylbenzenesulfonimidic acid CH$NAME: 4-methylbenzenesulfonimidic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C7H9NO2S CH$EXACT_MASS: 171.03540 CH$SMILES: CC1=CC=C(C=C1)S(N)(=O)=O CH$IUPAC: InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10) CH$LINK: CAS 70-55-3 CH$LINK: CHEBI 34435 CH$LINK: KEGG C14412 CH$LINK: PUBCHEM CID:6269 CH$LINK: INCHIKEY LMYRWZFENFIFIT-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 6033
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 4.079 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 172.0427 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$SPLASH: splash10-0aou-4900000000-53a56385dc8890cb1a94 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0181 C3H3O+ 1 55.0178 4.32 55.0544 C4H7+ 1 55.0542 3.95 65.0387 C5H5+ 1 65.0386 1.92 67.0543 C5H7+ 1 67.0542 1.64 72.0444 C3H6NO+ 1 72.0444 0.56 79.0542 C6H7+ 1 79.0542 -0.15 81.0698 C6H9+ 1 81.0699 -1.32 89.0708 C3H9N2O+ 1 89.0709 -1.57 91.0542 C7H7+ 1 91.0542 0.08 93.0698 C7H9+ 1 93.0699 -0.86 95.0492 C6H7O+ 1 95.0491 0.2 109.0648 C7H9O+ 1 109.0648 0.07 111.0441 C6H7O2+ 1 111.0441 0.71 119.0604 C7H7N2+ 1 119.0604 0.2 130.9819 C7HNS+ 1 130.9824 -3.82 155.0161 C7H7O2S+ 1 155.0161 -0.1 158.9883 C7HN3S+ 1 158.9886 -1.61 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 55.0181 10838 15 55.0544 3158.1 4 65.0387 74591 104 67.0543 39554.7 55 72.0444 4496.1 6 79.0542 3310.5 4 81.0698 3236.2 4 89.0708 5835.8 8 91.0542 711463.6 999 93.0698 3215.3 4 95.0492 19717 27 109.0648 543505.6 763 111.0441 2915.7 4 119.0604 638932.1 897 130.9819 3552.6 4 155.0161 457794.2 642 158.9883 3678.1 5 //