ACCESSION: MSBNK-Eawag-EA294113
RECORD_TITLE: Thiamethoxam; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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 30000
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-2900000000-f694a7ae4299946ead4d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
54.0337 C3H4N+ 1 54.0338 -1.58
57.0446 C2H5N2+ 1 57.0447 -1.48
61.9793 CHClN+ 1 61.9792 1.08
66.0338 C4H4N+ 1 66.0338 0.07
67.029 C3H3N2+ 1 67.0291 -0.37
67.0416 C4H5N+ 1 67.0417 -0.75
68.0494 C4H6N+ 1 68.0495 -0.52
69.0447 C3H5N2+ 1 69.0447 -0.65
69.9873 C3H2S+ 1 69.9872 1.25
70.995 C3H3S+ 1 70.995 -0.53
71.9902 C2H2NS+ 1 71.9902 -0.51
78.9403 CClS+ 1 78.9404 -0.7
79.029 C4H3N2+ 1 79.0291 -0.56
80.0495 C5H6N+ 1 80.0495 0.3
81.0447 C4H5N2+ 1 81.0447 -0.55
81.0572 C5H7N+ 1 81.0573 -0.87
82.0525 C4H6N2+ 1 82.0525 -1.09
82.9823 C3HNS+ 1 82.9824 -0.86
83.9902 C3H2NS+ 1 83.9902 -0.79
86.0061 C3H4NS+ 1 86.0059 2.48
87.9948 C3H3ClN+ 2 87.9949 -0.83
92.0367 C5H4N2+ 1 92.0369 -2.49
93.0446 C5H5N2+ 1 93.0447 -1.02
94.0399 C4H4N3+ 1 94.04 -0.57
94.0525 C5H6N2+ 1 94.0525 -0.95
95.0603 C5H7N2+ 1 95.0604 -0.57
95.9902 C4H2NS+ 1 95.9902 -0.17
96.0553 C4H6N3+ 1 96.0556 -3.89
97.0396 C4H5N2O+ 1 97.0396 -0.82
98.0058 C4H4NS+ 1 98.0059 -0.78
99.001 C3H3N2S+ 1 99.0011 -1.07
99.0134 C4H5NS+ 1 99.0137 -3.15
106.0398 C5H4N3+ 1 106.04 -1.26
107.0476 C5H5N3+ 1 107.0478 -1.48
108.0556 C5H6N3+ 1 108.0556 -0.4
110.0713 C5H8N3+ 1 110.0713 0.24
111.0011 C4H3N2S+ 1 111.0011 -0.68
112.0088 C4H4N2S+ 1 112.009 -1.79
112.0214 C5H6NS+ 1 112.0215 -1.4
113.0168 C4H5N2S+ 1 113.0168 -0.4
116.0704 C5H10NO2+ 1 116.0706 -1.42
118.959 C3H2ClNS+ 1 118.9591 -0.83
120.0554 C6H6N3+ 1 120.0556 -1.78
121.0632 C6H7N3+ 1 121.0634 -1.97
122.0712 C6H8N3+ 1 122.0713 -0.93
123.001 C5H3N2S+ 1 123.0011 -1.51
123.079 C6H9N3+ 1 123.0791 -1.05
124.0088 C5H4N2S+ 1 124.009 -1.21
125.0167 C5H5N2S+ 1 125.0168 -0.92
126.0246 C5H6N2S+ 1 126.0246 -0.32
131.9669 C4H3ClNS+ 2 131.9669 -0.49
132.9746 C4H4ClNS+ 2 132.9747 -0.75
138.0119 C5H4N3S+ 1 138.012 -1.05
138.0242 C6H6N2S+ 1 138.0246 -3.05
139.0195 C5H5N3S+ 1 139.0199 -2.87
139.0325 C6H7N2S+ 1 139.0324 0.25
140.0275 C5H6N3S+ 1 140.0277 -1.39
145.9698 C4H3ClN2S+ 2 145.97 -1.36
147.0663 C7H7N4+ 1 147.0665 -1.79
148.0737 C7H8N4+ 1 148.0743 -4.58
151.0197 C6H5N3S+ 1 151.0199 -0.86
152.0275 C6H6N3S+ 1 152.0277 -1.02
154.0431 C6H8N3S+ 1 154.0433 -1.65
165.0228 C6H5N4S+ 1 165.0229 -1.05
166.0305 C6H6N4S+ 1 166.0308 -1.38
171.9723 C8N2OS+ 2 171.9726 -1.77
174.9725 C8HNO2S+ 2 174.9723 1.14
179.0383 C7H7N4S+ 1 179.0386 -1.81
181.054 C7H9N4S+ 1 181.0542 -1.24
211.0695 C7H9N5O3+ 1 211.07 -2.51
215.0148 C7H8ClN4S+ 1 215.0153 -2.01
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
54.0337 5715.3 8
57.0446 7074.6 10
61.9793 2819.2 4
66.0338 2846.3 4
67.029 9026.8 13
67.0416 49249.8 71
68.0494 3720.7 5
69.0447 66269.1 95
69.9873 1667 2
70.995 137727.6 199
71.9902 7459 10
78.9403 9799.8 14
79.029 11044.6 15
80.0495 3096.3 4
81.0447 42426.2 61
81.0572 13964.3 20
82.0525 7067.1 10
82.9823 16529.8 23
83.9902 27674.7 40
86.0061 3197.4 4
87.9948 19808.4 28
92.0367 3954 5
93.0446 13824.6 20
94.0399 2379.1 3
94.0525 16720.3 24
95.0603 18196.3 26
95.9902 7592.6 10
96.0553 2782.8 4
97.0396 9490.6 13
98.0058 108003.6 156
99.001 23898.1 34
99.0134 2905.4 4
106.0398 5874.8 8
107.0476 7488.7 10
108.0556 453466.8 656
110.0713 3507.4 5
111.0011 32446.8 46
112.0088 3095.1 4
112.0214 16809.7 24
113.0168 17934.5 25
116.0704 1790.3 2
118.959 4610.1 6
120.0554 3460.4 5
121.0632 2491.3 3
122.0712 117349.3 169
123.001 6282.1 9
123.079 43387.3 62
124.0088 33326.9 48
125.0167 111576.1 161
126.0246 4489.7 6
131.9669 689840.6 999
132.9746 23308.2 33
138.0119 49254.6 71
138.0242 6233.6 9
139.0195 3131.8 4
139.0325 2473.3 3
140.0275 2423.3 3
145.9698 2467.2 3
147.0663 6715.4 9
148.0737 2905.8 4
151.0197 50814.1 73
152.0275 239949.9 347
154.0431 7157.4 10
165.0228 18803.4 27
166.0305 7691.4 11
171.9723 3617.1 5
174.9725 7364.6 10
179.0383 6090 8
181.054 25353.2 36
211.0695 5528.3 8
215.0148 1976.2 2
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