ACCESSION: MSBNK-Eawag-EQ345905
RECORD_TITLE: N-Methyl-N-nitrosotoluene-4-sulphonamide (NTOLS); LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-052b-9300000000-9aea3bb6729c54d0cd75
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 0.46
53.0022 C3HO+ 1 53.0022 -0.77
53.0386 C4H5+ 1 53.0386 -0.31
55.0178 C3H3O+ 1 55.0178 -0.2
55.0542 C4H7+ 1 55.0542 0.06
57.0335 C3H5O+ 1 57.0335 -0.55
57.0699 C4H9+ 1 57.0699 -0.47
59.0491 C3H7O+ 1 59.0491 -0.02
65.0386 C5H5+ 1 65.0386 -0.25
67.0542 C5H7+ 1 67.0542 0.35
69.0699 C5H9+ 1 69.0699 0.19
71.0491 C4H7O+ 1 71.0491 -0.44
72.0444 C3H6NO+ 1 72.0444 0.27
77.0385 C6H5+ 1 77.0386 -1.25
79.0542 C6H7+ 1 79.0542 0.17
81.0335 C5H5O+ 1 81.0335 0.23
81.0699 C6H9+ 1 81.0699 -0.21
83.0491 C5H7O+ 1 83.0491 -0.38
83.0854 C6H11+ 1 83.0855 -1.16
88.0215 C3H6NS+ 1 88.0215 -0.19
91.0543 C7H7+ 1 91.0542 0.37
93.0699 C7H9+ 1 93.0699 -0.07
95.0492 C6H7O+ 1 95.0491 0.2
95.0855 C7H11+ 1 95.0855 -0.07
96.0525 CH8N2O3+ 1 96.0529 -4.72
97.0077 C8H+ 1 97.0073 4.06
99.0805 C6H11O+ 1 99.0804 0.79
101.0598 C5H9O2+ 1 101.0597 0.53
103.0543 C8H7+ 1 103.0542 0.81
105.0448 C6H5N2+ 1 105.0447 0.53
105.0699 C8H9+ 1 105.0699 -0.06
106.0481 CH6N4O2+ 1 106.0485 -4.5
109.0649 C7H9O+ 1 109.0648 0.72
111.044 C6H7O2+ 1 111.0441 -0.23
121.0284 C7H5O2+ 1 121.0284 -0.05
121.0396 C6H5N2O+ 1 121.0396 -0.08
123.0806 C8H11O+ 1 123.0804 1.13
129.0546 C6H9O3+ 1 129.0546 -0.31
130.9819 C7HNS+ 1 130.9824 -4.21
142.0037 C7N3O+ 2 142.0036 1.14
153.0574 C3H11N3O2S+ 1 153.0566 4.84
155.0116 C8HN3O+ 2 155.0114 1.21
173.0222 C8H3N3O2+ 1 173.022 1.17
175.0014 C7HN3O3+ 1 175.0012 1.13
179.0605 C4H11N4O2S+ 1 179.0597 4.23
189.0171 C8H3N3O3+ 1 189.0169 1.15
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
51.023 775.2 64
53.0022 324.9 26
53.0386 2982.9 246
55.0178 939.2 77
55.0542 11209.9 926
57.0335 437.8 36
57.0699 1500.9 124
59.0491 2393.4 197
65.0386 1397.6 115
67.0542 4798.6 396
69.0699 3072.4 254
71.0491 851.4 70
72.0444 312.3 25
77.0385 919.5 76
79.0542 2407.3 199
81.0335 776.8 64
81.0699 2284.8 188
83.0491 4800.4 396
83.0854 862.9 71
88.0215 351.2 29
91.0543 5009.9 414
93.0699 1087.5 89
95.0492 11829.3 977
95.0855 2161.3 178
96.0525 12083.6 999
97.0077 337.9 27
99.0805 240.5 19
101.0598 1166.9 96
103.0543 272.2 22
105.0448 3175.9 262
105.0699 1956 161
106.0481 2887.8 238
109.0649 466.9 38
111.044 1852.5 153
121.0284 5179.7 428
121.0396 886.2 73
123.0806 384.1 31
129.0546 393.3 32
130.9819 433.4 35
142.0037 224 18
153.0574 352.2 29
155.0116 387.9 32
173.0222 4496.5 371
175.0014 1012.2 83
179.0605 5989.7 495
189.0171 353.2 29
//
