ACCESSION: MSBNK-Eawag-EA294107
RECORD_TITLE: Thiamethoxam; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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: splash10-053r-3900000000-7f2390a01ffa08482660
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
54.0337 C3H4N+ 1 54.0338 -2.14
57.0448 C2H5N2+ 1 57.0447 1.32
61.9793 CHClN+ 1 61.9792 1.08
66.0339 C4H4N+ 1 66.0338 1.43
67.029 C3H3N2+ 1 67.0291 -1.41
67.0416 C4H5N+ 1 67.0417 -0.31
68.0494 C4H6N+ 1 68.0495 -1.26
69.0447 C3H5N2+ 1 69.0447 -0.07
69.987 C3H2S+ 1 69.9872 -1.75
70.995 C3H3S+ 1 70.995 -0.11
71.9902 C2H2NS+ 1 71.9902 -1.2
78.9403 CClS+ 1 78.9404 -1.2
79.0291 C4H3N2+ 1 79.0291 -0.18
80.0495 C5H6N+ 1 80.0495 0.3
81.0447 C4H5N2+ 1 81.0447 0.07
81.0573 C5H7N+ 1 81.0573 -0.01
82.0526 C4H6N2+ 1 82.0525 0.86
82.9823 C3HNS+ 1 82.9824 -1.22
83.9902 C3H2NS+ 1 83.9902 -0.43
86.0059 C3H4NS+ 1 86.0059 -0.31
87.9949 C3H3ClN+ 1 87.9949 0.19
92.0369 C5H4N2+ 1 92.0369 -0.1
93.0447 C5H5N2+ 1 93.0447 -0.05
94.04 C4H4N3+ 1 94.04 0.71
94.0524 C5H6N2+ 1 94.0525 -1.48
95.0603 C5H7N2+ 1 95.0604 -0.47
95.99 C4H2NS+ 1 95.9902 -2.15
96.0557 C4H6N3+ 1 96.0556 0.59
97.0395 C4H5N2O+ 1 97.0396 -1.23
98.0058 C4H4NS+ 1 98.0059 -0.47
99.0011 C3H3N2S+ 1 99.0011 -0.36
99.0136 C4H5NS+ 1 99.0137 -1.03
106.04 C5H4N3+ 1 106.04 -0.22
107.048 C5H5N3+ 1 107.0478 1.51
108.0556 C5H6N3+ 1 108.0556 0.24
110.0712 C5H8N3+ 1 110.0713 -0.85
111.0011 C4H3N2S+ 1 111.0011 -0.41
112.0086 C4H4N2S+ 1 112.009 -3.67
112.0214 C5H6NS+ 1 112.0215 -0.95
113.0168 C4H5N2S+ 1 113.0168 -0.14
118.9593 C3H2ClNS+ 1 118.9591 1.77
119.9668 C3H3ClNS+ 2 119.9669 -1.04
120.0553 C6H6N3+ 1 120.0556 -2.53
122.0712 C6H8N3+ 1 122.0713 -0.36
123.0011 C5H3N2S+ 1 123.0011 -0.29
123.079 C6H9N3+ 1 123.0791 -0.4
124.0089 C5H4N2S+ 1 124.009 -0.73
125.0167 C5H5N2S+ 1 125.0168 -0.52
126.0245 C5H6N2S+ 1 126.0246 -1.04
131.9669 C4H3ClNS+ 2 131.9669 -0.26
132.9747 C4H4ClNS+ 2 132.9747 -0.45
135.0662 C6H7N4+ 1 135.0665 -2.17
138.012 C5H4N3S+ 1 138.012 -0.32
138.025 C6H6N2S+ 1 138.0246 2.6
139.0197 C5H5N3S+ 1 139.0199 -1
139.0328 C6H7N2S+ 1 139.0324 2.91
140.0276 C5H6N3S+ 1 140.0277 -0.75
145.9699 C4H3ClN2S+ 2 145.97 -0.67
147.0665 C7H7N4+ 1 147.0665 -0.15
151.0198 C6H5N3S+ 1 151.0199 -0.46
152.0276 C6H6N3S+ 1 152.0277 -0.75
154.0433 C6H8N3S+ 1 154.0433 -0.35
165.023 C6H5N4S+ 1 165.0229 0.28
165.0776 C7H9N4O+ 1 165.0771 3.29
166.0309 C6H6N4S+ 1 166.0308 0.79
171.9732 C8N2OS+ 2 171.9726 3.29
174.9724 C8HNO2S+ 2 174.9723 0.57
179.0388 C7H7N4S+ 1 179.0386 1.26
180.0464 C7H8N4S+ 1 180.0464 -0.33
181.0535 C7H9N4S+ 1 181.0542 -4.11
185.9892 C6H5ClN3S+ 2 185.9887 2.84
215.014 C8H3N6S+ 1 215.0134 2.78
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
54.0337 6876 6
57.0448 9440.9 9
61.9793 4133.9 4
66.0339 5419.3 5
67.029 14724.6 14
67.0416 81304.1 79
68.0494 7418.2 7
69.0447 110410.2 108
69.987 3725.1 3
70.995 211024.3 207
71.9902 9431.2 9
78.9403 20677.8 20
79.0291 18086.2 17
80.0495 5505.5 5
81.0447 62132 61
81.0573 20088.6 19
82.0526 11258.3 11
82.9823 24880.6 24
83.9902 51698.2 50
86.0059 6206.9 6
87.9949 32101.4 31
92.0369 6264 6
93.0447 21280 20
94.04 5538.1 5
94.0524 29183.6 28
95.0603 31810.7 31
95.99 7860.8 7
96.0557 4178.8 4
97.0395 11055.1 10
98.0058 160979.5 158
99.0011 34753.8 34
99.0136 5235.3 5
106.04 6506.9 6
107.048 9455.4 9
108.0556 708301.7 696
110.0712 5146.6 5
111.0011 46298.1 45
112.0086 4668.9 4
112.0214 22578.9 22
113.0168 31399.3 30
118.9593 6716.7 6
119.9668 4615.2 4
120.0553 4929.1 4
122.0712 182258.5 179
123.0011 11930.8 11
123.079 66726.3 65
124.0089 60466.2 59
125.0167 162699.5 160
126.0245 6343.2 6
131.9669 1015542.9 999
132.9747 37730.5 37
135.0662 2426.3 2
138.012 82754.5 81
138.025 9715.3 9
139.0197 5116.6 5
139.0328 3533.9 3
140.0276 4271.3 4
145.9699 4589.9 4
147.0665 12613.6 12
151.0198 80176.8 78
152.0276 355954 350
154.0433 15094.5 14
165.023 36930.9 36
165.0776 4814 4
166.0309 12319.5 12
171.9732 6684.5 6
174.9724 12816.2 12
179.0388 9860.9 9
180.0464 3782.6 3
181.0535 37825.9 37
185.9892 3435.9 3
215.014 4371.1 4
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