ACCESSION: MSBNK-CASMI_2016-SM823601
RECORD_TITLE: N-Ethyl-o-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, 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 8236
CH$NAME: N-Ethyl-o-toluenesulfonamide
CH$NAME: N-ethyl-2-methylbenzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C9H13NO2S
CH$EXACT_MASS: 199.06670
CH$SMILES: CCNS(=O)(=O)C1=C(C)C=CC=C1
CH$IUPAC: InChI=1S/C9H13NO2S/c1-3-10-13(11,12)9-7-5-4-6-8(9)2/h4-7,10H,3H2,1-2H3
CH$LINK: CAS
8047-99-2
CH$LINK: PUBCHEM
CID:14110
CH$LINK: INCHIKEY
NATWUQFQFMZVMT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
13488
CH$LINK: COMPTOX
DTXSID5052416
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 8.719 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 200.0738
MS$FOCUSED_ION: PRECURSOR_M/Z 200.074
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$SPLASH: splash10-0a4i-3900000000-ffc8e448ac3e7859c8ee
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0388 C4H5+ 1 53.0386 4.99
55.018 C3H3O+ 1 55.0178 3.7
55.0544 C4H7+ 1 55.0542 3.26
65.0387 C5H5+ 1 65.0386 1.8
67.0543 C5H7+ 1 67.0542 1.64
77.0387 C6H5+ 1 77.0386 2
91.0543 C7H7+ 1 91.0542 0.42
94.0413 C6H6O+ 1 94.0413 -0.21
95.0492 C6H7O+ 1 95.0491 0.52
105.0448 C6H5N2+ 1 105.0447 0.39
108.057 C7H8O+ 1 108.057 0.21
109.0648 C7H9O+ 1 109.0648 0.49
119.0604 C7H7N2+ 1 119.0604 0.46
120.0575 C8H8O+ 1 120.057 4.17
123.0805 C8H11O+ 1 123.0804 0.74
155.0162 C7H7O2S+ 1 155.0161 0.2
173.0265 C7H9O3S+ 1 173.0267 -1.17
187.0425 C8H11O3S+ 1 187.0423 0.64
200.0741 C9H14NO2S+ 1 200.074 0.44
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
53.0388 132993.8 1
55.018 983948.7 8
55.0544 137240.9 1
65.0387 9235211 76
67.0543 4494833.5 37
77.0387 603094.5 4
91.0543 82058816 676
94.0413 167466.8 1
95.0492 1712699.1 14
105.0448 165513.5 1
108.057 2011840 16
109.0648 60789192 501
119.0604 78684312 648
120.0575 721943.5 5
123.0805 266880.8 2
155.0162 121191912 999
173.0265 136347.2 1
187.0425 151262 1
200.0741 9541785 78
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