ACCESSION: MSBNK-Eawag-EA294103
RECORD_TITLE: Thiamethoxam; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-03di-0590000000-e7d3cf37e86b439f4c80
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0448 C3H5N2+ 1 69.0447 0.66
  99.0011 C3H3N2S+ 1 99.0011 -0.16
  100.0631 C4H8N2O+ 1 100.0631 -0.34
  122.0713 C6H8N3+ 1 122.0713 0.63
  124.0866 C6H10N3+ 1 124.0869 -2.69
  125.0167 C5H5N2S+ 1 125.0168 -0.92
  131.9671 C4H3ClNS+ 2 131.9669 1.18
  138.0122 C5H4N3S+ 1 138.012 1.05
  139.0324 C6H7N2S+ 1 139.0324 -0.62
  144.0644 C4H8N4O2+ 2 144.0642 1.34
  146.9779 C4H4ClN2S+ 2 146.9778 0.52
  147.0668 C7H7N4+ 1 147.0665 1.75
  151.0197 C6H5N3S+ 1 151.0199 -1.12
  152.0279 C6H6N3S+ 1 152.0277 1.22
  155.0513 C6H9N3S+ 1 155.0512 0.52
  160.9933 C5H6ClN2S+ 2 160.9935 -1.08
  172.9811 C8HN2OS+ 2 172.9804 3.99
  174.9728 C5H4ClN2OS+ 2 174.9727 0.58
  179.039 C7H7N4S+ 1 179.0386 2.38
  180.0464 C7H8N4S+ 1 180.0464 0.06
  181.0543 C7H9N4S+ 1 181.0542 0.09
  185.0619 C7H11N3OS+ 1 185.0617 1.11
  186.9966 C6H6ClN3S+ 1 186.9965 0.44
  210.0571 C8H10N4OS+ 1 210.057 0.56
  211.0651 C8H11N4OS+ 1 211.0648 1.29
  215.0149 C7H8ClN4S+ 1 215.0153 -1.54
  216.0228 C7H9ClN4S+ 1 216.0231 -1.37
  245.026 C8H10ClN4OS+ 1 245.0258 0.71
  246.0337 C8H11ClN4OS+ 1 246.0337 0.04
  248.0254 C8H11ClN3O2S+ 1 248.0255 -0.29
  292.0254 C8H11ClN5O3S+ 1 292.0266 -3.99
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  69.0448 52151.6 10
  99.0011 19138 3
  100.0631 14798 2
  122.0713 211497.4 40
  124.0866 5733 1
  125.0167 17624 3
  131.9671 2084709.9 401
  138.0122 28270.9 5
  139.0324 18024.2 3
  144.0644 8192.9 1
  146.9779 6349 1
  147.0668 11340.1 2
  151.0197 39956.5 7
  152.0279 28456.7 5
  155.0513 7606.2 1
  160.9933 35138.4 6
  172.9811 19681.5 3
  174.9728 116366.7 22
  179.039 19250.5 3
  180.0464 316394.7 60
  181.0543 800272.6 154
  185.0619 20902.9 4
  186.9966 25806.8 4
  210.0571 731819.3 140
  211.0651 5189293.8 999
  215.0149 22900.4 4
  216.0228 19365.7 3
  245.026 41715.4 8
  246.0337 77995.9 15
  248.0254 40688.8 7
  292.0254 17843.4 3
//