ACCESSION: MSBNK-Athens_Univ-AU259505
RECORD_TITLE: Thiamethoxam; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2019.05.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2595

CH$NAME: Thiamethoxam
CH$NAME: Actara
CH$NAME: (NE)-N-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₁₀ClN₅O₃S
CH$EXACT_MASS: 291.0192879
CH$SMILES: CN1COCN(CC2=CN=C(Cl)S2)\C1=N\[N+]([O-])=O
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: KEGG C18513
CH$LINK: PUBCHEM CID:5821911
CH$LINK: INCHIKEY NWWZPOKUUAIXIW-DHZHZOJOSA-N
CH$LINK: CHEMSPIDER 4712649

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.227 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 292.0262
MS$FOCUSED_ION: PRECURSOR_M/Z 292.0266
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0ue9-0900000000-eface9ac53af87053b12
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  108.055 C5H6N3+ 4 108.0556 -5.66
  113.0153 C6H6Cl+ 4 113.0153 0.83
  118.9574 ClH4O3S+ 2 118.9564 8.64
  120.0564 C8H8O+ 5 120.057 -4.63
  122.0702 C6H8N3+ 4 122.0713 -8.75
  122.9984 C2H5NO3S+ 5 122.9985 -0.38
  123.0778 C6H9N3+ 4 123.0791 -10.31
  124.0075 C7H5Cl+ 5 124.0074 0.81
  124.0821 C5[13]CH9N3+ 1 124.083 -7.3
  125.0156 C5H5N2S+ 6 125.0168 -9.69
  126.0054 C4H2N2O3+ 4 126.006 -4.8
  126.0183 C4[13]CH5N2S+ 1 126.0207 -19.08
  127.0112 C5H5N2[34]S+ 1 127.0131 -15.19
  131.9656 C7OS+ 4 131.9664 -6.49
  132.9701 C6[13]COS+ 1 132.9703 -2.05
  133.9623 C3HClNO3+ 2 133.9639 -12.37
  134.968 C4H4ClOS+ 3 134.9666 10.8
  135.0665 C6H7N4+ 3 135.0665 -0.45
  137.0817 C6H9N4+ 3 137.0822 -3.75
  138.0107 CH11ClO3S+ 9 138.0112 -3.65
  139.0173 C2H7N2O3S+ 7 139.0172 0.75
  139.0314 C8H8Cl+ 4 139.0309 3.48
  140.0078 CH11ClO3[34]S+ 1 140.0075 1.54
  140.0259 C7H7ClN+ 7 140.0262 -1.84
  144.9623 C4H2ClN2S+ 2 144.9622 0.73
  145.9666 CH5ClNO3S+ 5 145.9673 -4.63
  146.9749 CH6ClNO3S+ 6 146.9751 -1.97
  147.0649 C4H9N3O3+ 2 147.0638 7.12
  147.9645 C3HClN2O3+ 3 147.967 -16.93
  148.0734 C7H8N4+ 2 148.0743 -6.2
  149.0803 C4H11N3O3+ 2 149.0795 5.36
  150.0096 C3H6N2O3S+ 9 150.0094 1.38
  151.0181 C8H6ClN+ 8 151.0183 -1.24
  152.0262 C6H6N3S+ 8 152.0277 -10.03
  153.0281 C5[13]CH6N3S+ 1 153.0316 -23.17
  154.0231 C6H6N3[34]S+ 1 154.024 -6.28
  154.0418 C8H9ClN+ 6 154.0418 -0.12
  155.0452 C6H7N2O3+ 5 155.0451 0.22
  165.0216 C8H6ClN2+ 7 165.0214 1.35
  165.0755 C7H9N4O+ 1 165.0771 -9.82
  166.0284 ClH11N4O2S+ 8 166.0286 -1.09
  171.9712 C2H5ClN2O3S+ 7 171.9704 4.86
  172.9914 C7HN4S+ 6 172.9916 -1.44
  174.9711 C3H2ClN5S+ 5 174.9714 -1.52
  179.0368 C4H9N3O3S+ 5 179.0359 5.14
  180.0449 C4H10N3O3S+ 4 180.0437 6.63
  181.0526 C7H9N4S+ 4 181.0542 -8.81
  182.0545 C6[13]CH9N4S+ 1 182.0581 -20.05
  183.0495 C7H9N4[34]S+ 1 183.0506 -6.01
  185.9863 C3H7ClN2O3S+ 7 185.986 1.52
  199.0625 C7H10ClN5+ 2 199.0619 2.69
  211.0618 C8H10ClN5+ 2 211.0619 -0.49
  215.0156 C7H8ClN4S+ 4 215.0153 1.72
  217.0124 C6H6ClN4O3+ 3 217.0123 0.29
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  108.055 1176 15
  113.0153 448 5
  118.9574 768 9
  120.0564 492 6
  122.0702 15888 205
  122.9984 1416 18
  123.0778 5024 64
  124.0075 6980 90
  124.0821 444 5
  125.0156 15044 194
  126.0054 576 7
  126.0183 1208 15
  127.0112 780 10
  131.9656 40224 519
  132.9701 3068 39
  133.9623 15228 196
  134.968 1008 13
  135.0665 568 7
  137.0817 548 7
  138.0107 9652 124
  139.0173 1464 18
  139.0314 960 12
  140.0078 524 6
  140.0259 1012 13
  144.9623 452 5
  145.9666 388 5
  146.9749 712 9
  147.0649 1828 23
  147.9645 396 5
  148.0734 600 7
  149.0803 412 5
  150.0096 488 6
  151.0181 12636 163
  152.0262 77292 999
  153.0281 6384 82
  154.0231 3092 39
  154.0418 2288 29
  155.0452 640 8
  165.0216 5952 76
  165.0755 1512 19
  166.0284 2928 37
  171.9712 716 9
  172.9914 460 5
  174.9711 1300 16
  179.0368 1292 16
  180.0449 1296 16
  181.0526 13832 178
  182.0545 1048 13
  183.0495 504 6
  185.9863 524 6
  199.0625 524 6
  211.0618 576 7
  215.0156 820 10
  217.0124 520 6
//