ACCESSION: MSBNK-Eawag-EQ345906
RECORD_TITLE: N-Methyl-N-nitrosotoluene-4-sulphonamide (NTOLS); LC-ESI-QFT; MS2; CE: 90; R=70000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3459
CH$NAME: N-Methyl-N-nitrosotoluene-4-sulphonamide (NTOLS)
CH$NAME: N,4-dimethyl-N-nitrosobenzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C8H10N2O3S
CH$EXACT_MASS: 214.04121
CH$SMILES: O=S(=O)(c1ccc(cc1)C)N(N=O)C
CH$IUPAC: InChI=1S/C8H10N2O3S/c1-7-3-5-8(6-4-7)14(12,13)10(2)9-11/h3-6H,1-2H3
CH$LINK: CAS
80-11-5
CH$LINK: PUBCHEM
CID:6628
CH$LINK: INCHIKEY
FFKZOUIEAHOBHW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
6376
CH$LINK: COMPTOX
DTXSID8058827
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 70000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 186.0583
MS$FOCUSED_ION: PRECURSOR_M/Z 215.0485
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 1.9.6
PK$SPLASH: splash10-052b-9300000000-54676296af35703ea7bb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 -0.13
53.0022 C3HO+ 1 53.0022 -0.4
53.0386 C4H5+ 1 53.0386 0.25
55.0178 C3H3O+ 1 55.0178 -0.75
55.0542 C4H7+ 1 55.0542 0.24
57.0335 C3H5O+ 1 57.0335 -0.02
57.0698 C4H9+ 1 57.0699 -0.64
59.0491 C3H7O+ 1 59.0491 -0.19
65.0386 C5H5+ 1 65.0386 0.21
67.0543 C5H7+ 1 67.0542 0.65
68.997 C3HO2+ 1 68.9971 -0.95
69.0335 C4H5O+ 1 69.0335 0.13
69.0699 C5H9+ 1 69.0699 0.34
71.049 C4H7O+ 1 71.0491 -1.28
72.0443 C3H6NO+ 1 72.0444 -0.56
77.0385 C6H5+ 1 77.0386 -0.99
79.0542 C6H7+ 1 79.0542 -0.46
81.0335 C5H5O+ 1 81.0335 0.23
81.0699 C6H9+ 1 81.0699 0.78
83.0491 C5H7O+ 1 83.0491 -0.74
83.0855 C6H11+ 1 83.0855 -0.08
88.0215 C3H6NS+ 1 88.0215 -0.53
91.0543 C7H7+ 1 91.0542 0.59
93.0699 C7H9+ 1 93.0699 0.25
95.0492 C6H7O+ 1 95.0491 0.3
95.0855 C7H11+ 1 95.0855 -0.49
96.0525 CH8N2O3+ 1 96.0529 -4.62
97.0077 C8H+ 1 97.0073 4.68
103.0542 C8H7+ 1 103.0542 -0.65
105.0448 C6H5N2+ 1 105.0447 0.43
105.0699 C8H9+ 1 105.0699 0.51
106.0481 CH6N4O2+ 1 106.0485 -3.93
111.0441 C6H7O2+ 1 111.0441 0.04
121.0285 C7H5O2+ 1 121.0284 0.53
121.0396 C6H5N2O+ 1 121.0396 -0.65
153.0573 C3H11N3O2S+ 1 153.0566 4.19
155.0116 C8HN3O+ 2 155.0114 1.21
171.0267 C5H5N3O4+ 1 171.0275 -4.37
173.0222 C8H3N3O2+ 1 173.022 1.11
175.0016 C7HN3O3+ 1 175.0012 1.87
179.0604 C4H11N4O2S+ 1 179.0597 3.89
198.05 C7H8N3O4+ 1 198.0509 -4.71
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
51.0229 1242.2 101
53.0022 848.5 69
53.0386 2806.7 229
55.0178 840.7 68
55.0542 11091.1 908
57.0335 282 23
57.0698 440.2 36
59.0491 1141.4 93
65.0386 5022.6 411
67.0543 3280.3 268
68.997 415.3 34
69.0335 225.5 18
69.0699 1426.4 116
71.049 250.1 20
72.0443 255.8 20
77.0385 1378.2 112
79.0542 2521.1 206
81.0335 415 33
81.0699 1864 152
83.0491 2060.2 168
83.0855 326.9 26
88.0215 218.3 17
91.0543 4531.2 371
93.0699 829 67
95.0492 12199 999
95.0855 976.5 79
96.0525 10324.5 845
97.0077 316.7 25
103.0542 347.5 28
105.0448 2766.7 226
105.0699 1652.3 135
106.0481 3452.2 282
111.0441 2128.3 174
121.0285 2036.6 166
121.0396 874.6 71
153.0573 557 45
155.0116 203.2 16
171.0267 282.7 23
173.0222 3607.3 295
175.0016 1179 96
179.0604 4464.2 365
198.05 1122.1 91
//
