ACCESSION: MSBNK-Eawag-EQ345902
RECORD_TITLE: N-Methyl-N-nitrosotoluene-4-sulphonamide (NTOLS); LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-052g-4900000000-bd20cb1f5fe3ae6ef05a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 -0.31
55.0178 C3H3O+ 1 55.0178 -0.57
55.0542 C4H7+ 1 55.0542 -0.3
57.0699 C4H9+ 1 57.0699 -0.29
59.0491 C3H7O+ 1 59.0491 -0.7
67.0542 C5H7+ 1 67.0542 -0.25
69.0699 C5H9+ 1 69.0699 0.19
71.0491 C4H7O+ 1 71.0491 -0.44
71.0855 C5H11+ 1 71.0855 -0.94
73.0647 C4H9O+ 1 73.0648 -0.98
81.0699 C6H9+ 1 81.0699 0.29
83.049 C5H7O+ 1 83.0491 -1.46
83.0854 C6H11+ 1 83.0855 -1.04
85.0648 C5H9O+ 1 85.0648 -0.37
87.044 C4H7O2+ 1 87.0441 -0.53
91.0542 C7H7+ 1 91.0542 -0.4
93.0698 C7H9+ 1 93.0699 -0.61
95.0492 C6H7O+ 1 95.0491 0.41
95.0855 C7H11+ 1 95.0855 0.24
96.0525 CH8N2O3+ 1 96.0529 -4.51
97.0648 C6H9O+ 1 97.0648 -0.32
99.044 C5H7O2+ 1 99.0441 -0.06
99.0804 C6H11O+ 1 99.0804 -0.22
101.0597 C5H9O2+ 1 101.0597 0.44
103.0753 C5H11O2+ 1 103.0754 -0.93
105.0446 C6H5N2+ 1 105.0447 -1
105.0698 C8H9+ 1 105.0699 -0.44
106.048 CH6N4O2+ 1 106.0485 -4.59
107.0855 C8H11+ 1 107.0855 -0.16
109.0648 C7H9O+ 1 109.0648 -0.2
111.0441 C6H7O2+ 1 111.0441 0.31
111.0804 C7H11O+ 1 111.0804 -0.01
113.0597 C6H9O2+ 1 113.0597 0.04
116.0528 C5H10NS+ 1 116.0528 -0.66
121.0284 C7H5O2+ 1 121.0284 0.12
123.0805 C8H11O+ 1 123.0804 0.15
125.0598 C7H9O2+ 1 125.0597 0.75
127.0752 C7H11O2+ 1 127.0754 -0.91
129.0546 C6H9O3+ 1 129.0546 0.15
137.0598 C8H9O2+ 1 137.0597 0.61
141.0005 C6H5O2S+ 1 141.0005 0.38
142.0039 C7N3O+ 2 142.0036 2.41
147.0653 C6H11O4+ 1 147.0652 0.71
155.0702 C8H11O3+ 1 155.0703 -0.26
158.0271 C6H8NO2S+ 1 158.027 0.34
159.0305 C7H3N4O+ 2 159.0301 1.97
169.0272 C3H9N2O4S+ 1 169.0278 -3.16
183.0224 C7H7N2O2S+ 1 183.0223 0.85
189.0169 C8H3N3O3+ 1 189.0169 -0.22
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
53.0386 248.2 20
55.0178 248.6 20
55.0542 1745 146
57.0699 3366.4 283
59.0491 517.2 43
67.0542 1232.6 103
69.0699 7111.6 598
71.0491 977.4 82
71.0855 1221.5 102
73.0647 222.4 18
81.0699 2660.8 224
83.049 1456 122
83.0854 1016.8 85
85.0648 969.9 81
87.044 391.2 32
91.0542 482.2 40
93.0698 489.8 41
95.0492 3294.3 277
95.0855 6887.8 580
96.0525 3106.2 261
97.0648 785.3 66
99.044 531.5 44
99.0804 923.3 77
101.0597 5953.9 501
103.0753 375.3 31
105.0446 489.5 41
105.0698 828.9 69
106.048 413.7 34
107.0855 862.9 72
109.0648 1314.6 110
111.0441 4647.5 391
111.0804 409.9 34
113.0597 396.3 33
116.0528 355.5 29
121.0284 5986.2 504
123.0805 900.2 75
125.0598 399.9 33
127.0752 445.3 37
129.0546 7096.3 597
137.0598 255.9 21
141.0005 9478.8 798
142.0039 11863.1 999
147.0653 4654.5 391
155.0702 1339.6 112
158.0271 5228.8 440
159.0305 8412.3 708
169.0272 247.9 20
183.0224 286.8 24
189.0169 994.7 83
//
