ACCESSION: MSBNK-Eawag-EA294104
RECORD_TITLE: Thiamethoxam; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-001i-0920000000-5960c14acded8d44d088
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0447 C2H5N2+ 1 57.0447 -0.96
  67.0415 C4H5N+ 1 67.0417 -2.69
  69.0448 C3H5N2+ 1 69.0447 0.95
  70.9951 C3H3S+ 1 70.995 1.3
  81.0444 C4H5N2+ 1 81.0447 -3.63
  98.0061 C4H4NS+ 1 98.0059 2.28
  99.0012 C3H3N2S+ 1 99.0011 0.75
  99.0554 C4H7N2O+ 2 99.0553 0.82
  100.0633 C4H8N2O+ 2 100.0631 1.96
  108.0557 C5H6N3+ 1 108.0556 1.08
  112.0216 C5H6NS+ 1 112.0215 0.3
  113.017 C4H5N2S+ 1 113.0168 1.9
  122.0714 C6H8N3+ 1 122.0713 0.71
  123.0793 C6H9N3+ 1 123.0791 1.64
  125.0169 C5H5N2S+ 1 125.0168 0.52
  126.0246 C5H6N2S+ 1 126.0246 0.07
  131.9671 C4H3ClNS+ 2 131.9669 0.95
  138.0122 C5H4N3S+ 1 138.012 1.27
  139.0325 C6H7N2S+ 1 139.0324 0.75
  140.0272 C5H6N3S+ 1 140.0277 -3.75
  144.9749 C5H4ClNS+ 2 144.9747 0.76
  145.9707 C4H3ClN2S+ 1 145.97 4.53
  146.9779 C4H4ClN2S+ 2 146.9778 0.79
  147.0667 C7H7N4+ 1 147.0665 1.27
  151.0199 C6H5N3S+ 1 151.0199 0.27
  152.0277 C6H6N3S+ 1 152.0277 0.3
  154.0432 C6H8N3S+ 1 154.0433 -1.07
  155.051 C6H9N3S+ 1 155.0512 -1.03
  160.9935 C5H6ClN2S+ 2 160.9935 0.1
  165.0222 C6H5N4S+ 2 165.0229 -4.69
  171.9718 C8N2OS+ 1 171.9726 -4.33
  172.9811 C8HN2OS+ 2 172.9804 3.82
  174.9729 C5H4ClN2OS+ 2 174.9727 1.04
  179.0387 C7H7N4S+ 1 179.0386 0.71
  180.0465 C7H8N4S+ 1 180.0464 0.29
  181.0544 C7H9N4S+ 1 181.0542 0.64
  185.0609 C7H11N3OS+ 1 185.0617 -4.29
  186.9966 C6H6ClN3S+ 1 186.9965 0.44
  199.0647 C7H11N4OS+ 1 199.0648 -0.7
  210.0571 C8H10N4OS+ 1 210.057 0.41
  211.0651 C8H11N4OS+ 1 211.0648 1.57
  215.0151 C7H8ClN4S+ 1 215.0153 -0.98
  245.0252 C8H10ClN4OS+ 1 245.0258 -2.68
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  57.0447 6572.3 2
  67.0415 5176.3 2
  69.0448 294382.6 126
  70.9951 5874.9 2
  81.0444 4695.5 2
  98.0061 6541.4 2
  99.0012 140299 60
  99.0554 9408 4
  100.0633 8354.6 3
  108.0557 49732.4 21
  112.0216 20811.3 8
  113.017 10406.9 4
  122.0714 509865.5 219
  123.0793 9682.1 4
  125.0169 73020 31
  126.0246 9256.5 3
  131.9671 2316568.3 999
  138.0122 59306.9 25
  139.0325 50114.3 21
  140.0272 5248.3 2
  144.9749 12065.8 5
  145.9707 6048.1 2
  146.9779 10299.8 4
  147.0667 29152.5 12
  151.0199 130608.9 56
  152.0277 243150.2 104
  154.0432 20496 8
  155.051 14202.4 6
  160.9935 29889.9 12
  165.0222 5314.1 2
  171.9718 4434 1
  172.9811 23438.6 10
  174.9729 96139 41
  179.0387 25416.9 10
  180.0465 268837.9 115
  181.0544 1931168.3 832
  185.0609 5367.6 2
  186.9966 21534 9
  199.0647 15828.5 6
  210.0571 107734.6 46
  211.0651 1710275.9 737
  215.0151 36886.9 15
  245.0252 5751.9 2
//