ACCESSION: MSBNK-Eawag-EA294109
RECORD_TITLE: Thiamethoxam; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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: splash10-03e9-0590000000-9f69e9a5eaecf3a5799c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0447 C3H5N2+ 1 69.0447 0.22
99.0012 C3H3N2S+ 1 99.0011 0.25
99.0552 C4H7N2O+ 1 99.0553 -1.3
100.0631 C4H8N2O+ 1 100.0631 -0.24
108.0566 C7H8O+ 1 108.057 -3.3
122.0712 C6H8N3+ 1 122.0713 -0.28
125.0166 C5H5N2S+ 1 125.0168 -1.8
131.9669 C4H3ClNS+ 2 131.9669 -0.26
138.012 C5H4N3S+ 1 138.012 -0.69
139.0324 C6H7N2S+ 1 139.0324 -0.4
147.0666 C7H7N4+ 1 147.0665 0.53
151.0198 C6H5N3S+ 1 151.0199 -0.59
152.0276 C6H6N3S+ 1 152.0277 -0.75
155.0512 C6H9N3S+ 1 155.0512 0.32
160.9934 C5H6ClN2S+ 2 160.9935 -0.33
172.9809 C8HN2OS+ 2 172.9804 2.95
174.9727 C5H4ClN2OS+ 2 174.9727 -0.16
179.0386 C7H7N4S+ 1 179.0386 0.09
180.0464 C7H8N4S+ 1 180.0464 -0.16
181.0542 C7H9N4S+ 1 181.0542 0.03
185.0618 C7H11N3OS+ 1 185.0617 0.41
186.9964 C6H6ClN3S+ 1 186.9965 -0.79
210.057 C8H10N4OS+ 1 210.057 0.22
211.0646 C8H11N4OS+ 1 211.0648 -0.8
215.0152 C7H8ClN4S+ 1 215.0153 -0.47
216.0236 C7H9ClN4S+ 1 216.0231 2.15
245.0259 C8H10ClN4OS+ 1 245.0258 0.42
246.0337 C8H11ClN4OS+ 1 246.0337 0.2
248.0254 C8H11ClN3O2S+ 1 248.0255 -0.33
292.0271 C8H11ClN5O3S+ 1 292.0266 1.8
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
69.0447 27816.3 10
99.0012 11178.5 4
99.0552 4104.3 1
100.0631 8302.3 3
108.0566 3477.4 1
122.0712 113228.4 41
125.0166 5798.6 2
131.9669 1133244.7 416
138.012 16892.7 6
139.0324 7884.1 2
147.0666 4317 1
151.0198 22035.1 8
152.0276 16750.9 6
155.0512 4937.7 1
160.9934 17971.9 6
172.9809 7379.7 2
174.9727 62442.6 22
179.0386 8542.1 3
180.0464 168926.1 62
181.0542 450846.3 165
185.0618 8727.1 3
186.9964 13843.6 5
210.057 399149.5 146
211.0646 2716298.8 999
215.0152 15960.6 5
216.0236 9492.6 3
245.0259 25192.5 9
246.0337 45093 16
248.0254 20064.7 7
292.0271 11626.4 4
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