ACCESSION: MSBNK-Eawag-EA294106
RECORD_TITLE: Thiamethoxam; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [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 7500
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-a5e39b0c0787507d7687
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0446 C2H5N2+ 1 57.0447 -1.83
61.9791 CHClN+ 1 61.9792 -1.34
66.0339 C4H4N+ 1 66.0338 0.37
67.0417 C4H5N+ 1 67.0417 0.44
68.0495 C4H6N+ 1 68.0495 0.36
69.0447 C3H5N2+ 1 69.0447 0.37
70.995 C3H3S+ 1 70.995 0.18
71.9903 C2H2NS+ 1 71.9902 1.3
78.9404 CClS+ 1 78.9404 -0.06
79.0292 C4H3N2+ 1 79.0291 0.96
81.0448 C4H5N2+ 1 81.0447 0.44
81.0573 C5H7N+ 1 81.0573 -0.5
82.0525 C4H6N2+ 1 82.0525 -0.6
82.9824 C3HNS+ 1 82.9824 0.22
83.99 C3H2NS+ 1 83.9902 -2.82
86.0055 C3H4NS+ 1 86.0059 -4.84
87.9949 C3H3ClN+ 1 87.9949 0.3
93.0445 C5H5N2+ 1 93.0447 -1.98
94.0527 C5H6N2+ 1 94.0525 1.28
95.0603 C5H7N2+ 1 95.0604 -0.36
95.9902 C4H2NS+ 1 95.9902 -0.28
96.0555 C4H6N3+ 1 96.0556 -1.6
97.0397 C4H5N2O+ 2 97.0396 0.42
98.0059 C4H4NS+ 1 98.0059 -0.27
99.0012 C3H3N2S+ 1 99.0011 0.15
99.055 C4H7N2O+ 1 99.0553 -2.82
106.04 C5H4N3+ 1 106.04 0.16
107.0478 C5H5N3+ 1 107.0478 -0.36
108.0557 C5H6N3+ 1 108.0556 0.43
110.0714 C5H8N3+ 1 110.0713 0.97
111.0012 C4H3N2S+ 1 111.0011 0.31
112.0216 C5H6NS+ 1 112.0215 0.48
113.0168 C4H5N2S+ 1 113.0168 -0.31
118.9589 C3H2ClNS+ 1 118.9591 -1.42
119.9674 C3H3ClNS+ 1 119.9669 4.05
120.0556 C6H6N3+ 1 120.0556 0.05
121.0636 C6H7N3+ 1 121.0634 1.58
122.0713 C6H8N3+ 1 122.0713 0.13
123.0006 C5H3N2S+ 1 123.0011 -4.76
123.0791 C6H9N3+ 1 123.0791 -0.15
124.009 C5H4N2S+ 1 124.009 0.32
125.0168 C5H5N2S+ 1 125.0168 -0.04
126.0244 C5H6N2S+ 1 126.0246 -1.75
127.0331 C5H7N2S+ 1 127.0324 4.84
131.967 C4H3ClNS+ 2 131.9669 0.65
132.9747 C4H4ClNS+ 2 132.9747 -0.6
137.0817 C6H9N4+ 1 137.0822 -3.74
138.012 C5H4N3S+ 1 138.012 -0.4
138.025 C6H6N2S+ 1 138.0246 2.6
139.0196 C5H5N3S+ 1 139.0199 -2.01
139.0322 C6H7N2S+ 1 139.0324 -1.69
140.0275 C5H6N3S+ 1 140.0277 -1.03
144.9751 C5H4ClNS+ 1 144.9747 2.56
145.9704 C4H3ClN2S+ 1 145.97 2.89
146.978 C4H4ClN2S+ 2 146.9778 1.34
147.0664 C7H7N4+ 1 147.0665 -1.04
148.0736 C7H8N4+ 1 148.0743 -4.85
151.0198 C6H5N3S+ 1 151.0199 -0.26
152.0277 C6H6N3S+ 1 152.0277 0.17
154.0431 C6H8N3S+ 1 154.0433 -1.65
165.0229 C6H5N4S+ 1 165.0229 -0.57
165.0771 C7H9N4O+ 1 165.0771 -0.17
166.0306 C6H6N4S+ 1 166.0308 -1.14
171.973 C8N2OS+ 2 171.9726 2.41
172.9796 C8HN2OS+ 1 172.9804 -4.45
172.994 C6H6ClN2S+ 1 172.9935 2.76
174.9729 C5H4ClN2OS+ 2 174.9727 1.1
179.0381 C7H7N4S+ 1 179.0386 -2.92
180.0456 C7H8N4S+ 1 180.0464 -4.66
181.0541 C7H9N4S+ 1 181.0542 -0.79
185.9881 C6H5ClN3S+ 1 185.9887 -3.18
211.0658 C8H11N4OS+ 1 211.0648 4.84
215.0153 C7H8ClN4S+ 1 215.0153 0.04
292.028 C8H11ClN5O3S+ 1 292.0266 4.95
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
57.0446 9787.1 5
61.9791 4273.9 2
66.0339 3634.4 2
67.0417 77391.3 47
68.0495 6373.6 3
69.0447 207819 127
70.995 141280.6 86
71.9903 5227.3 3
78.9404 10043.4 6
79.0292 8327.8 5
81.0448 36152.4 22
81.0573 17865.6 10
82.0525 5248 3
82.9824 14326.8 8
83.99 10207.3 6
86.0055 2991.3 1
87.9949 20778.8 12
93.0445 11602.5 7
94.0527 15077.6 9
95.0603 18949 11
95.9902 3299.7 2
96.0555 2724.9 1
97.0397 6102.6 3
98.0059 104169.4 63
99.0012 79187.5 48
99.055 4201.3 2
106.04 3371.1 2
107.0478 4881.8 2
108.0557 610090.6 373
110.0714 6436.8 3
111.0012 12480.1 7
112.0216 40490.4 24
113.0168 40492 24
118.9589 7181.2 4
119.9674 3947.2 2
120.0556 4399.4 2
121.0636 5398.4 3
122.0713 349688.6 214
123.0006 5796.1 3
123.0791 87243.6 53
124.009 23557 14
125.0168 266732.6 163
126.0244 13647.7 8
127.0331 3070.8 1
131.967 1630971.8 999
132.9747 29128.5 17
137.0817 6025 3
138.012 89428.3 54
138.025 4974.6 3
139.0196 5594.3 3
139.0322 14522.4 8
140.0275 9366.2 5
144.9751 6327.6 3
145.9704 12221.2 7
146.978 10274.3 6
147.0664 20652 12
148.0736 3369.6 2
151.0198 169377.2 103
152.0277 772578.8 473
154.0431 28521.4 17
165.0229 39718.1 24
165.0771 9348.2 5
166.0306 11771.1 7
171.973 11659 7
172.9796 3510.5 2
172.994 5826.4 3
174.9729 33497.3 20
179.0381 22421.6 13
180.0456 10498.6 6
181.0541 275085.7 168
185.9881 6525.7 3
211.0658 19671.3 12
215.0153 16581.1 10
292.028 3597.2 2
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