ACCESSION: MSBNK-Eawag-EA294112
RECORD_TITLE: Thiamethoxam; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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-1900000000-0ea5f1ebdcc071a34e37
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0446 C2H5N2+ 1 57.0447 -1.48
67.0416 C4H5N+ 1 67.0417 -0.46
68.0494 C4H6N+ 1 68.0495 -0.38
69.0447 C3H5N2+ 1 69.0447 -0.36
70.995 C3H3S+ 1 70.995 -0.53
71.9903 C2H2NS+ 1 71.9902 0.19
78.9403 CClS+ 1 78.9404 -1.2
79.029 C4H3N2+ 1 79.0291 -0.69
81.0447 C4H5N2+ 1 81.0447 -0.55
81.0573 C5H7N+ 1 81.0573 -0.38
82.0524 C4H6N2+ 1 82.0525 -1.34
82.9824 C3HNS+ 1 82.9824 -0.26
83.9902 C3H2NS+ 1 83.9902 -0.55
86.0059 C3H4NS+ 1 86.0059 -0.19
87.9949 C3H3ClN+ 1 87.9949 0.19
92.0367 C5H4N2+ 1 92.0369 -1.84
93.0446 C5H5N2+ 1 93.0447 -1.12
94.0524 C5H6N2+ 1 94.0525 -1.17
95.0604 C5H7N2+ 1 95.0604 -0.15
95.99 C4H2NS+ 1 95.9902 -2.57
96.0556 C4H6N3+ 1 96.0556 -0.14
97.0396 C4H5N2O+ 1 97.0396 -0.4
98.0058 C4H4NS+ 1 98.0059 -0.88
99.0011 C3H3N2S+ 1 99.0011 -0.76
99.0138 C4H5NS+ 1 99.0137 0.69
99.0554 C4H7N2O+ 2 99.0553 1.62
107.0475 C5H5N3+ 1 107.0478 -2.51
108.0556 C5H6N3+ 1 108.0556 -0.31
110.0711 C5H8N3+ 1 110.0713 -1.4
111.001 C4H3N2S+ 1 111.0011 -1.04
112.0087 C4H4N2S+ 1 112.009 -2.42
112.0215 C5H6NS+ 1 112.0215 -0.33
113.0167 C4H5N2S+ 1 113.0168 -0.93
116.0703 C5H10NO2+ 2 116.0706 -2.8
118.9591 C3H2ClNS+ 1 118.9591 -0.25
119.9668 C3H3ClNS+ 2 119.9669 -0.95
120.0556 C6H6N3+ 1 120.0556 0.22
121.0633 C6H7N3+ 1 121.0634 -1.39
122.0712 C6H8N3+ 1 122.0713 -0.85
123.079 C6H9N3+ 1 123.0791 -0.72
124.0088 C5H4N2S+ 1 124.009 -1.05
125.0167 C5H5N2S+ 1 125.0168 -0.68
126.0244 C5H6N2S+ 1 126.0246 -1.43
131.9668 C4H3ClNS+ 2 131.9669 -0.79
132.9746 C4H4ClNS+ 2 132.9747 -0.82
135.0664 C6H7N4+ 1 135.0665 -1.13
137.0822 C6H9N4+ 1 137.0822 0.27
138.0119 C5H4N3S+ 1 138.012 -0.83
138.0241 C6H6N2S+ 1 138.0246 -4.06
139.0197 C5H5N3S+ 1 139.0199 -1
139.0323 C6H7N2S+ 1 139.0324 -1.41
140.0275 C5H6N3S+ 1 140.0277 -1.53
144.9746 C5H4ClNS+ 2 144.9747 -0.68
145.9704 C4H3ClN2S+ 1 145.97 2.48
146.9778 C4H4ClN2S+ 2 146.9778 0.18
147.0664 C7H7N4+ 1 147.0665 -1.04
148.0745 C7H8N4+ 1 148.0743 0.76
151.0197 C6H5N3S+ 1 151.0199 -0.86
152.0276 C6H6N3S+ 1 152.0277 -0.62
154.0432 C6H8N3S+ 1 154.0433 -0.74
160.993 C5H6ClN2S+ 2 160.9935 -3.06
165.0228 C6H5N4S+ 1 165.0229 -0.69
165.0772 C7H9N4O+ 1 165.0771 0.8
166.0306 C6H6N4S+ 1 166.0308 -0.83
171.9732 C8N2OS+ 2 171.9726 3.63
172.9809 C8HN2OS+ 2 172.9804 2.95
172.9936 C6H6ClN2S+ 1 172.9935 0.79
174.9724 C8HNO2S+ 2 174.9723 0.91
179.0385 C7H7N4S+ 1 179.0386 -0.8
180.0465 C7H8N4S+ 1 180.0464 0.62
181.054 C7H9N4S+ 1 181.0542 -1.07
185.9882 C6H5ClN3S+ 1 185.9887 -2.59
211.0708 C7H9N5O3+ 1 211.07 3.88
215.0151 C7H8ClN4S+ 1 215.0153 -1.03
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
57.0446 5831.8 5
67.0416 46889.2 46
68.0494 2087 2
69.0447 134294.8 132
70.995 85925.5 84
71.9903 3616.9 3
78.9403 7572.2 7
79.029 3816.4 3
81.0447 17862.9 17
81.0573 8452.1 8
82.0524 2795.1 2
82.9824 8021.3 7
83.9902 6353.5 6
86.0059 3165.7 3
87.9949 8970.3 8
92.0367 1635 1
93.0446 5575.6 5
94.0524 8056.5 7
95.0604 9034.9 8
95.99 2519.3 2
96.0556 2211.2 2
97.0396 4464.3 4
98.0058 57703.9 56
99.0011 47370.6 46
99.0138 4721.5 4
99.0554 4595.3 4
107.0475 3064 3
108.0556 364226.9 358
110.0711 2538.1 2
111.001 8885.1 8
112.0087 2743.4 2
112.0215 24386 24
113.0167 24555.4 24
116.0703 1668.1 1
118.9591 3695.1 3
119.9668 2429.8 2
120.0556 1700.2 1
121.0633 2315 2
122.0712 214449.2 211
123.079 53123.5 52
124.0088 14768.5 14
125.0167 166125.3 163
126.0244 6599.6 6
131.9668 1014190.5 999
132.9746 16394.5 16
135.0664 1953.3 1
137.0822 3864.8 3
138.0119 55123.9 54
138.0241 2866.9 2
139.0197 4604.6 4
139.0323 10818.1 10
140.0275 3286.6 3
144.9746 4319.6 4
145.9704 3892.9 3
146.9778 5270.3 5
147.0664 14574.3 14
148.0745 4092 4
151.0197 103177.1 101
152.0276 482170.1 474
154.0432 19743.2 19
160.993 3628.3 3
165.0228 24717.9 24
165.0772 5098.4 5
166.0306 7942.4 7
171.9732 5019.7 4
172.9809 3096.3 3
172.9936 2744.5 2
174.9724 19142.8 18
179.0385 9333.8 9
180.0465 6249 6
181.054 178970.3 176
185.9882 4084.3 4
211.0708 5788.5 5
215.0151 8081.2 7
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