ACCESSION: MSBNK-CASMI_2016-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, 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 8805
CH$NAME: p-Toluenesulfonamide
CH$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$LINK: CHEMSPIDER
6033
CH$LINK: COMPTOX
DTXSID8029105
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 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
//
