ACCESSION: MSBNK-Eawag-EQ345904
RECORD_TITLE: N-Methyl-N-nitrosotoluene-4-sulphonamide (NTOLS); LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-0002-9500000000-9d28b9e167ef6695f4d3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.06
55.0178 C3H3O+ 1 55.0178 -0.38
55.0542 C4H7+ 1 55.0542 0.06
57.0335 C3H5O+ 1 57.0335 -0.2
57.0699 C4H9+ 1 57.0699 0.06
59.0491 C3H7O+ 1 59.0491 0.15
65.0386 C5H5+ 1 65.0386 -0.25
67.0542 C5H7+ 1 67.0542 0.05
68.9971 C3HO2+ 1 68.9971 0.5
69.0335 C4H5O+ 1 69.0335 -0.31
69.0699 C5H9+ 1 69.0699 0.05
71.0491 C4H7O+ 1 71.0491 -0.02
71.0855 C5H11+ 1 71.0855 -0.24
72.0445 C3H6NO+ 1 72.0444 1.25
77.0385 C6H5+ 1 77.0386 -1.38
79.0542 C6H7+ 1 79.0542 0.17
81.0335 C5H5O+ 1 81.0335 -0.01
81.0699 C6H9+ 1 81.0699 0.04
83.0491 C5H7O+ 1 83.0491 -0.14
83.0855 C6H11+ 1 83.0855 -0.2
85.0648 C5H9O+ 1 85.0648 -0.25
88.0215 C3H6NS+ 1 88.0215 -0.19
88.0756 C4H10NO+ 1 88.0757 -0.57
91.0542 C7H7+ 1 91.0542 0.15
93.0699 C7H9+ 1 93.0699 0.04
95.0492 C6H7O+ 1 95.0491 0.2
95.0855 C7H11+ 1 95.0855 0.03
96.0525 CH8N2O3+ 1 96.0529 -4.51
101.0597 C5H9O2+ 1 101.0597 0.44
105.0448 C6H5N2+ 1 105.0447 0.43
105.07 C8H9+ 1 105.0699 1.36
106.0481 CH6N4O2+ 1 106.0485 -4.12
107.0854 C8H11+ 1 107.0855 -0.72
109.0648 C7H9O+ 1 109.0648 0.17
111.044 C6H7O2+ 1 111.0441 -0.14
121.0284 C7H5O2+ 1 121.0284 0.28
121.0397 C6H5N2O+ 1 121.0396 0.34
123.0803 C8H11O+ 1 123.0804 -1.56
125.0598 C7H9O2+ 1 125.0597 0.67
129.0546 C6H9O3+ 1 129.0546 0
130.9818 C7HNS+ 1 130.9824 -4.52
141.0006 C6H5O2S+ 1 141.0005 0.66
142.0038 C7N3O+ 2 142.0036 1.77
145.0511 C7H5N4+ 2 145.0509 1.84
155.0116 C8HN3O+ 2 155.0114 1.4
169.0272 C3H9N2O4S+ 1 169.0278 -3.16
171.0266 C5H5N3O4+ 1 171.0275 -4.78
173.0221 C8H3N3O2+ 1 173.022 0.48
175.0013 C7HN3O3+ 1 175.0012 0.22
179.0603 C4H11N4O2S+ 1 179.0597 3
189.017 C8H3N3O3+ 1 189.0169 0.52
198.0499 C7H8N3O4+ 1 198.0509 -4.96
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
53.0386 2661.9 213
55.0178 1379.6 110
55.0542 9165.1 736
57.0335 405.1 32
57.0699 2533.9 203
59.0491 1500.7 120
65.0386 810 65
67.0542 4413.9 354
68.9971 272 21
69.0335 438.6 35
69.0699 5023 403
71.0491 878.7 70
71.0855 250.6 20
72.0445 295.6 23
77.0385 320.9 25
79.0542 2065.2 165
81.0335 314.4 25
81.0699 3210.9 257
83.0491 4759.4 382
83.0855 1675 134
85.0648 1098.6 88
88.0215 253.6 20
88.0756 327.6 26
91.0542 3306.4 265
93.0699 1417.8 113
95.0492 12438 999
95.0855 4536 364
96.0525 11036.3 886
101.0597 4019.5 322
105.0448 2986.1 239
105.07 1949.3 156
106.0481 2651 212
107.0854 789.9 63
109.0648 1304.1 104
111.044 2022.1 162
121.0284 9049.2 726
121.0397 489 39
123.0803 366.8 29
125.0598 246.5 19
129.0546 2637.9 211
130.9818 323 25
141.0006 1028.9 82
142.0038 1347.7 108
145.0511 258.6 20
155.0116 307.8 24
169.0272 281 22
171.0266 217.3 17
173.0221 3023 242
175.0013 906.9 72
179.0603 1704.2 136
189.017 325.2 26
198.0499 6091.4 489
//
