ACCESSION: MSBNK-Eawag-EA294111
RECORD_TITLE: Thiamethoxam; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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-0900000000-37d274a67e104a263831
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0448 C2H5N2+ 1 57.0447 0.45
67.0417 C4H5N+ 1 67.0417 -0.01
69.0447 C3H5N2+ 1 69.0447 0.22
70.995 C3H3S+ 1 70.995 -0.25
81.0447 C4H5N2+ 1 81.0447 0.31
81.057 C5H7N+ 1 81.0573 -3.96
82.9822 C3HNS+ 1 82.9824 -2.79
87.9948 C3H3ClN+ 2 87.9949 -1.06
94.0525 C5H6N2+ 1 94.0525 -0.95
95.0603 C5H7N2+ 1 95.0604 -0.79
96.0555 C4H6N3+ 1 96.0556 -1.6
98.0059 C4H4NS+ 1 98.0059 -0.27
99.0011 C3H3N2S+ 1 99.0011 -0.26
100.0636 C4H8N2O+ 2 100.0631 4.65
108.0556 C5H6N3+ 1 108.0556 -0.22
110.0712 C5H8N3+ 1 110.0713 -0.94
112.0089 C4H4N2S+ 1 112.009 -0.81
112.0215 C5H6NS+ 1 112.0215 -0.59
113.0168 C4H5N2S+ 1 113.0168 0.13
116.0707 C5H10NO2+ 1 116.0706 0.73
118.9588 C3H2ClNS+ 1 118.9591 -2.6
121.0633 C6H7N3+ 1 121.0634 -1.06
122.0712 C6H8N3+ 1 122.0713 -0.28
123.079 C6H9N3+ 1 123.0791 -0.48
124.0089 C5H4N2S+ 1 124.009 -0.89
124.0871 C6H10N3+ 1 124.0869 1.82
125.0167 C5H5N2S+ 1 125.0168 -0.6
126.0245 C5H6N2S+ 1 126.0246 -0.96
127.0321 C5H7N2S+ 1 127.0324 -2.64
131.9668 C4H3ClNS+ 2 131.9669 -0.56
132.9746 C4H4ClNS+ 2 132.9747 -0.97
137.0822 C6H9N4+ 1 137.0822 0.34
138.012 C5H4N3S+ 1 138.012 -0.47
139.0199 C5H5N3S+ 1 139.0199 0.36
139.0324 C6H7N2S+ 1 139.0324 -0.18
140.0274 C5H6N3S+ 1 140.0277 -1.75
144.9747 C5H4ClNS+ 2 144.9747 -0.41
145.9699 C4H3ClN2S+ 2 145.97 -0.54
146.9778 C4H4ClN2S+ 2 146.9778 -0.23
147.0665 C7H7N4+ 1 147.0665 -0.43
148.0743 C7H8N4+ 1 148.0743 -0.19
151.0198 C6H5N3S+ 1 151.0199 -0.46
152.0277 C6H6N3S+ 1 152.0277 -0.23
154.0433 C6H8N3S+ 1 154.0433 -0.23
155.0517 C6H9N3S+ 1 155.0512 3.48
160.9935 C5H6ClN2S+ 2 160.9935 0.23
165.023 C6H5N4S+ 1 165.0229 0.1
165.0769 C7H9N4O+ 1 165.0771 -1.44
166.0308 C6H6N4S+ 1 166.0308 -0.11
171.9729 C8N2OS+ 2 171.9726 1.77
172.9808 C8HN2OS+ 2 172.9804 2.08
174.9727 C5H4ClN2OS+ 2 174.9727 -0.44
179.0386 C7H7N4S+ 1 179.0386 -0.13
180.0464 C7H8N4S+ 1 180.0464 -0.16
181.0542 C7H9N4S+ 1 181.0542 0.03
185.9885 C6H5ClN3S+ 1 185.9887 -1.36
186.9968 C6H6ClN3S+ 1 186.9965 1.19
199.0647 C7H11N4OS+ 1 199.0648 -0.7
210.0576 C8H10N4OS+ 1 210.057 2.79
211.0647 C8H11N4OS+ 1 211.0648 -0.32
215.0152 C7H8ClN4S+ 1 215.0153 -0.29
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
57.0448 4861.1 3
67.0417 27769.8 22
69.0447 204079.8 163
70.995 19386.6 15
81.0447 7221.1 5
81.057 1753.4 1
82.9822 1771.2 1
87.9948 2854.5 2
94.0525 1811.8 1
95.0603 3929 3
96.0555 1625.4 1
98.0059 23281.2 18
99.0011 88298.5 70
100.0636 2787.8 2
108.0556 145226.4 116
110.0712 3813.8 3
112.0089 2629.2 2
112.0215 19826.3 15
113.0168 17656.4 14
116.0707 2152.4 1
118.9588 1946.8 1
121.0633 2104 1
122.0712 301226.1 241
123.079 35708.5 28
124.0089 2285.8 1
124.0871 2023.8 1
125.0167 120999.3 97
126.0245 5585.6 4
127.0321 1831.1 1
131.9668 1243632.2 999
132.9746 7028.1 5
137.0822 3267.7 2
138.012 50018.8 40
139.0199 2116.7 1
139.0324 21139.3 16
140.0274 4045.9 3
144.9747 8043 6
145.9699 7715.6 6
146.9778 8439 6
147.0665 14333.8 11
148.0743 3425.7 2
151.0198 121897 97
152.0277 445291.8 357
154.0433 21291 17
155.0517 2326.1 1
160.9935 9284.8 7
165.023 15266.5 12
165.0769 6163.4 4
166.0308 3293.2 2
171.9729 6050.8 4
172.9808 8468.9 6
174.9727 38573.3 30
179.0386 16296.3 13
180.0464 45192.8 36
181.0542 729985 586
185.9885 4261.2 3
186.9968 2528.1 2
199.0647 5835.5 4
210.0576 5841.7 4
211.0647 117127.5 94
215.0152 15904 12
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