ACCESSION: MSBNK-Eawag-EA294102
RECORD_TITLE: Thiamethoxam; LC-ESI-ITFT; MS2; CE: 15%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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: splash10-03di-0190000000-cc9bbad76db88331a851
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0448 C3H5N2+ 1 69.0447 0.95
122.071 C6H8N3+ 1 122.0713 -2.32
131.9669 C4H3ClNS+ 2 131.9669 0.04
138.0118 C5H4N3S+ 1 138.012 -1.99
160.9938 C5H6ClN2S+ 2 160.9935 1.72
172.9801 C8HN2OS+ 2 172.9804 -2.02
174.9726 C5H4ClN2OS+ 2 174.9727 -0.62
179.0393 C7H7N4S+ 1 179.0386 3.89
180.0463 C7H8N4S+ 1 180.0464 -0.44
181.0541 C7H9N4S+ 1 181.0542 -1.01
182.0615 C7H10N4S+ 1 182.0621 -3.29
186.9968 C6H6ClN3S+ 1 186.9965 1.51
210.057 C8H10N4OS+ 1 210.057 0.17
211.065 C8H11N4OS+ 1 211.0648 0.81
215.0138 C8H3N6S+ 1 215.0134 1.76
216.0236 C7H9ClN4S+ 1 216.0231 2.47
245.0257 C8H10ClN4OS+ 1 245.0258 -0.68
246.0336 C8H11ClN4OS+ 1 246.0337 -0.09
248.0254 C8H11ClN3O2S+ 1 248.0255 -0.61
262.0155 C7H9ClN5O2S+ 1 262.016 -1.83
292.0264 C8H11ClN5O3S+ 1 292.0266 -0.43
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
69.0448 18593.7 3
122.071 19115.7 3
131.9669 711476.9 126
138.0118 12190.4 2
160.9938 11918.2 2
172.9801 5703.3 1
174.9726 27673.2 4
179.0393 6018.8 1
180.0463 122215.9 21
181.0541 243372.5 43
182.0615 7037.7 1
186.9968 8258.6 1
210.057 1465823.4 259
211.065 5638829.8 999
215.0138 7754.2 1
216.0236 8861.2 1
245.0257 86432.5 15
246.0336 542111 96
248.0254 160065.3 28
262.0155 13880.4 2
292.0264 1533577.7 271
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