ACCESSION: MSBNK-Eawag-EA294110
RECORD_TITLE: Thiamethoxam; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2941
CH$NAME: Thiamethoxam
CH$NAME: 3-((2-Chloro-5-thiazolyl)methyl)tetrahydro-5-methyl-N-nitro-4H-1,3,5-oxadiazin-4-imine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C8H10ClN5O3S
CH$EXACT_MASS: 291.0193
CH$SMILES: Clc1ncc(s1)CN2\C(=N\[N+]([O-])=O)N(C)COC2
CH$IUPAC: InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3/b11-8+
CH$LINK: CAS
153719-23-4
CH$LINK: CHEBI
39186
CH$LINK: PUBCHEM
CID:107646
CH$LINK: INCHIKEY
NWWZPOKUUAIXIW-DHZHZOJOSA-N
CH$LINK: CHEMSPIDER
96828
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
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 15000
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 4.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 292.0274
MS$FOCUSED_ION: PRECURSOR_M/Z 292.0266
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-001i-0920000000-4a84e23ca7d2358b8c1a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0446 C2H5N2+ 1 57.0447 -2.36
67.0415 C4H5N+ 1 67.0417 -2.84
69.0447 C3H5N2+ 1 69.0447 -0.07
70.0527 C3H6N2+ 1 70.0525 1.58
70.995 C3H3S+ 1 70.995 0.32
81.0445 C4H5N2+ 1 81.0447 -3.02
95.0603 C5H7N2+ 1 95.0604 -0.89
96.0555 C4H6N3+ 1 96.0556 -1.08
97.0393 C4H5N2O+ 1 97.0396 -3.6
98.0058 C4H4NS+ 1 98.0059 -1.5
99.0011 C3H3N2S+ 1 99.0011 -0.46
100.063 C4H8N2O+ 1 100.0631 -1.14
108.0555 C5H6N3+ 1 108.0556 -0.77
110.0712 C5H8N3+ 1 110.0713 -1.03
112.0215 C5H6NS+ 1 112.0215 -0.15
113.0168 C4H5N2S+ 1 113.0168 0.13
116.0705 C5H10NO2+ 1 116.0706 -1.25
118.9592 C3H2ClNS+ 1 118.9591 1.1
121.0636 C6H7N3+ 1 121.0634 0.92
122.0712 C6H8N3+ 1 122.0713 -0.6
123.079 C6H9N3+ 1 123.0791 -1.21
124.0869 C6H10N3+ 1 124.0869 0.13
125.0167 C5H5N2S+ 1 125.0168 -0.68
126.0248 C5H6N2S+ 1 126.0246 1.34
131.9668 C4H3ClNS+ 2 131.9669 -0.94
138.0119 C5H4N3S+ 1 138.012 -1.12
139.0197 C5H5N3S+ 1 139.0199 -1.51
139.0323 C6H7N2S+ 1 139.0324 -0.9
140.0274 C5H6N3S+ 1 140.0277 -1.75
144.9747 C5H4ClNS+ 2 144.9747 -0.27
145.97 C4H3ClN2S+ 2 145.97 -0.33
146.9777 C4H4ClN2S+ 2 146.9778 -0.7
147.0664 C7H7N4+ 1 147.0665 -1.11
151.0198 C6H5N3S+ 1 151.0199 -0.73
152.0276 C6H6N3S+ 1 152.0277 -0.82
154.0432 C6H8N3S+ 1 154.0433 -0.74
155.051 C6H9N3S+ 1 155.0512 -1.09
160.9934 C5H6ClN2S+ 2 160.9935 -0.7
165.023 C6H5N4S+ 1 165.0229 0.46
172.9807 C8HN2OS+ 2 172.9804 1.68
174.9726 C5H4ClN2OS+ 2 174.9727 -0.5
179.0385 C7H7N4S+ 1 179.0386 -0.24
180.0463 C7H8N4S+ 1 180.0464 -0.6
181.0542 C7H9N4S+ 1 181.0542 -0.41
185.0614 C7H11N3OS+ 1 185.0617 -1.7
185.989 C6H5ClN3S+ 1 185.9887 1.55
186.9963 C6H6ClN3S+ 1 186.9965 -1.59
199.0646 C7H11N4OS+ 1 199.0648 -0.85
210.0569 C8H10N4OS+ 1 210.057 -0.54
211.0648 C8H11N4OS+ 1 211.0648 -0.04
215.0151 C7H8ClN4S+ 1 215.0153 -1.03
245.0253 C8H10ClN4OS+ 1 245.0258 -2.23
246.0346 C8H11ClN4OS+ 1 246.0337 4.02
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
57.0446 4905.5 3
67.0415 3584.9 2
69.0447 153342.3 116
70.0527 1697.7 1
70.995 3363.6 2
81.0445 2299.7 1
95.0603 1911.5 1
96.0555 3007.9 2
97.0393 1411.6 1
98.0058 4324.4 3
99.0011 82367 62
100.063 4367.8 3
108.0555 25661.1 19
110.0712 2452.9 1
112.0215 12277.8 9
113.0168 5357.9 4
116.0705 2922.6 2
118.9592 1641.4 1
121.0636 1897.3 1
122.0712 280550.9 212
123.079 5335.4 4
124.0869 2742.1 2
125.0167 47445.5 35
126.0248 3291.9 2
131.9668 1319153.5 999
138.0119 34120.3 25
139.0197 2643.4 2
139.0323 30242.2 22
140.0274 2896.6 2
144.9747 9120.7 6
145.97 3987.5 3
146.9777 4535.3 3
147.0664 11770.3 8
151.0198 68319.2 51
152.0276 157521.9 119
154.0432 10695.1 8
155.051 9098.2 6
160.9934 17801.3 13
165.023 3904.9 2
172.9807 10764.6 8
174.9726 64257.8 48
179.0385 16203 12
180.0463 158841.1 120
181.0542 1070212.5 810
185.0614 5066.5 3
185.989 4201.5 3
186.9963 13213.6 10
199.0646 7906 5
210.0569 55921.2 42
211.0648 968485.5 733
215.0151 21778.7 16
245.0253 4710.3 3
246.0346 2236.8 1
//
