ACCESSION: MSBNK-Eawag-EQ345903
RECORD_TITLE: N-Methyl-N-nitrosotoluene-4-sulphonamide (NTOLS); LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-0005-9600000000-764134f92aa078df7690
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.63
55.0542 C4H7+ 1 55.0542 0.24
57.0335 C3H5O+ 1 57.0335 -0.02
57.0699 C4H9+ 1 57.0699 0.23
59.0491 C3H7O+ 1 59.0491 -0.7
65.0385 C5H5+ 1 65.0386 -1.02
67.0542 C5H7+ 1 67.0542 0.35
69.0699 C5H9+ 1 69.0699 -0.1
71.0491 C4H7O+ 1 71.0491 -0.44
71.0855 C5H11+ 1 71.0855 -0.52
72.0444 C3H6NO+ 1 72.0444 0.27
73.0648 C4H9O+ 1 73.0648 0.39
77.0385 C6H5+ 1 77.0386 -1.25
79.0542 C6H7+ 1 79.0542 -0.72
81.0335 C5H5O+ 1 81.0335 -0.26
81.0699 C6H9+ 1 81.0699 0.66
83.0491 C5H7O+ 1 83.0491 -0.38
83.0855 C6H11+ 1 83.0855 -0.2
85.0648 C5H9O+ 1 85.0648 0.34
87.044 C4H7O2+ 1 87.0441 -0.07
88.0216 C3H6NS+ 1 88.0215 0.04
91.0542 C7H7+ 1 91.0542 0.15
93.0699 C7H9+ 1 93.0699 -0.07
95.0492 C6H7O+ 1 95.0491 0.3
95.0856 C7H11+ 1 95.0855 0.35
96.0525 CH8N2O3+ 1 96.0529 -4.62
97.0649 C6H9O+ 1 97.0648 1.22
99.0441 C5H7O2+ 1 99.0441 0.34
99.0805 C6H11O+ 1 99.0804 0.59
101.0597 C5H9O2+ 1 101.0597 0.24
103.0753 C5H11O2+ 1 103.0754 -0.74
105.0447 C6H5N2+ 1 105.0447 0.24
105.0699 C8H9+ 1 105.0699 0.13
106.0481 CH6N4O2+ 1 106.0485 -4.21
107.0855 C8H11+ 1 107.0855 -0.25
109.0648 C7H9O+ 1 109.0648 -0.29
111.0441 C6H7O2+ 1 111.0441 0.4
111.0805 C7H11O+ 1 111.0804 0.44
113.0597 C6H9O2+ 1 113.0597 0.21
116.0528 C5H10NS+ 1 116.0528 -0.32
121.0285 C7H5O2+ 1 121.0284 0.37
123.0804 C8H11O+ 1 123.0804 -0.01
127.0755 C7H11O2+ 1 127.0754 1.13
129.0546 C6H9O3+ 1 129.0546 -0.08
130.982 C7HNS+ 1 130.9824 -3.14
137.0599 C8H9O2+ 1 137.0597 1.27
141.0005 C6H5O2S+ 1 141.0005 0.24
142.0039 C7N3O+ 2 142.0036 2.41
145.0511 C7H5N4+ 2 145.0509 1.84
147.0653 C6H11O4+ 1 147.0652 0.71
155.0703 C8H11O3+ 1 155.0703 0.12
158.0271 C6H8NO2S+ 1 158.027 0.34
169.0274 C3H9N2O4S+ 1 169.0278 -2.1
171.0266 C5H5N3O4+ 1 171.0275 -4.72
173.0223 C8H3N3O2+ 1 173.022 1.75
189.0171 C8H3N3O3+ 1 189.0169 0.99
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
53.0386 1908 184
55.0542 4099.7 396
57.0335 437.2 42
57.0699 3866.5 373
59.0491 433.7 41
65.0385 279.5 27
67.0542 2895.1 280
69.0699 6931 670
71.0491 1052.5 101
71.0855 1184.3 114
72.0444 452.3 43
73.0648 319.7 30
77.0385 425 41
79.0542 815.9 78
81.0335 969.3 93
81.0699 2576.7 249
83.0491 4922.7 476
83.0855 2801.7 270
85.0648 840.4 81
87.044 340.9 32
88.0216 293.5 28
91.0542 1649 159
93.0699 1124.4 108
95.0492 10328.8 999
95.0856 5458.3 527
96.0525 8850.9 856
97.0649 640.4 61
99.0441 1007.2 97
99.0805 315.5 30
101.0597 7310.2 707
103.0753 200.1 19
105.0447 1707.4 165
105.0699 261.6 25
106.0481 3411.2 329
107.0855 999.7 96
109.0648 1236.4 119
111.0441 2440 235
111.0805 304.2 29
113.0597 288 27
116.0528 213.4 20
121.0285 8320.7 804
123.0804 515.2 49
127.0755 340.8 32
129.0546 4979.8 481
130.982 274 26
137.0599 302.7 29
141.0005 5096.1 492
142.0039 7384.7 714
145.0511 788 76
147.0653 782.2 75
155.0703 382 36
158.0271 421 40
169.0274 446.9 43
171.0266 198.4 19
173.0223 979.4 94
189.0171 1375.1 132
//
