ACCESSION: MSBNK-Eawag-EA294105
RECORD_TITLE: Thiamethoxam; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-001i-1900000000-186240a372df7ecd08cc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0447 C2H5N2+ 1 57.0447 -0.61
  67.0417 C4H5N+ 1 67.0417 0.74
  69.0448 C3H5N2+ 1 69.0447 0.66
  70.995 C3H3S+ 1 70.995 0.03
  78.9405 CClS+ 1 78.9404 1.58
  79.029 C4H3N2+ 1 79.0291 -0.94
  81.0448 C4H5N2+ 1 81.0447 1.55
  81.0572 C5H7N+ 1 81.0573 -1.61
  83.99 C3H2NS+ 1 83.9902 -2.82
  87.9949 C3H3ClN+ 1 87.9949 0.76
  95.0607 C5H7N2+ 1 95.0604 3
  96.0558 C4H6N3+ 1 96.0556 2.25
  98.006 C4H4NS+ 1 98.0059 0.85
  99.0012 C3H3N2S+ 1 99.0011 0.55
  100.0628 C4H8N2O+ 1 100.0631 -2.74
  108.0557 C5H6N3+ 1 108.0556 0.34
  112.0216 C5H6NS+ 1 112.0215 0.3
  113.0168 C4H5N2S+ 1 113.0168 0.13
  118.9593 C3H2ClNS+ 1 118.9591 1.77
  122.0713 C6H8N3+ 1 122.0713 0.38
  123.0791 C6H9N3+ 1 123.0791 0.25
  124.0084 C5H4N2S+ 1 124.009 -4.2
  124.0864 C6H10N3+ 1 124.0869 -4.14
  125.0168 C5H5N2S+ 1 125.0168 0.28
  126.0246 C5H6N2S+ 1 126.0246 -0.32
  127.0327 C5H7N2S+ 1 127.0324 1.77
  131.967 C4H3ClNS+ 2 131.9669 0.57
  132.9748 C4H4ClNS+ 2 132.9747 0.08
  138.0121 C5H4N3S+ 1 138.012 0.4
  139.0205 C5H5N3S+ 1 139.0199 4.25
  139.0325 C6H7N2S+ 1 139.0324 0.1
  140.0271 C5H6N3S+ 1 140.0277 -4.1
  144.975 C5H4ClNS+ 1 144.9747 1.94
  145.9703 C4H3ClN2S+ 1 145.97 2.07
  146.9782 C4H4ClN2S+ 1 146.9778 2.43
  147.0665 C7H7N4+ 1 147.0665 0.05
  151.0199 C6H5N3S+ 1 151.0199 -0.06
  152.0277 C6H6N3S+ 1 152.0277 0.36
  154.0431 C6H8N3S+ 1 154.0433 -1.52
  155.0507 C6H9N3S+ 1 155.0512 -2.84
  160.9937 C5H6ClN2S+ 2 160.9935 1.47
  165.0229 C6H5N4S+ 1 165.0229 -0.32
  165.077 C7H9N4O+ 1 165.0771 -0.59
  166.0304 C6H6N4S+ 1 166.0308 -2.1
  171.9729 C8N2OS+ 2 171.9726 2.01
  172.981 C8HN2OS+ 2 172.9804 3.18
  174.9728 C5H4ClN2OS+ 2 174.9727 0.24
  179.0385 C7H7N4S+ 1 179.0386 -0.24
  180.0463 C7H8N4S+ 1 180.0464 -0.38
  181.0542 C7H9N4S+ 1 181.0542 -0.19
  185.9886 C6H5ClN3S+ 1 185.9887 -0.71
  186.9968 C6H6ClN3S+ 1 186.9965 1.4
  199.0644 C7H11N4OS+ 1 199.0648 -2
  211.0644 C8H11N4OS+ 1 211.0648 -1.89
  215.0152 C7H8ClN4S+ 1 215.0153 -0.52
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  57.0447 9806.9 4
  67.0417 45069.1 21
  69.0448 323887.3 152
  70.995 45950.3 21
  78.9405 3771.7 1
  79.029 3120.5 1
  81.0448 12176.4 5
  81.0572 5059.4 2
  83.99 3880.9 1
  87.9949 3817.3 1
  95.0607 9708.3 4
  96.0558 5128.9 2
  98.006 37417.1 17
  99.0012 152535.5 72
  100.0628 6034.9 2
  108.0557 254550.2 120
  112.0216 33765.4 15
  113.0168 26142.6 12
  118.9593 5871 2
  122.0713 482709.1 228
  123.0791 53735.3 25
  124.0084 4500.3 2
  124.0864 3447.2 1
  125.0168 193928.6 91
  126.0246 13759.7 6
  127.0327 6241.6 2
  131.967 2114891.3 999
  132.9748 13091.9 6
  138.0121 79730.2 37
  139.0205 4979.7 2
  139.0325 46388.2 21
  140.0271 7527.3 3
  144.975 11846 5
  145.9703 12078.9 5
  146.9782 9057.4 4
  147.0665 30056.4 14
  151.0199 194885.6 92
  152.0277 772112.2 364
  154.0431 35204.7 16
  155.0507 9099.2 4
  160.9937 14697 6
  165.0229 25778.7 12
  165.077 8248.5 3
  166.0304 7805.6 3
  171.9729 8232.6 3
  172.981 16237.5 7
  174.9728 66750.3 31
  179.0385 25504.5 12
  180.0463 81381.5 38
  181.0542 1145344.9 541
  185.9886 8173.5 3
  186.9968 7525 3
  199.0644 6718.3 3
  211.0644 185994.8 87
  215.0152 28550.1 13
//