ACCESSION: MSBNK-Athens_Univ-AU259504
RECORD_TITLE: Thiamethoxam; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 4.187 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$SPLASH: splash10-0f89-0900000000-d3b0ce5101ea1889fa63
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  108.0552 C5H6N3+ 4 108.0556 -3.46
  122.0703 C6H8N3+ 4 122.0713 -8.19
  123.0772 C3H11N2O3+ 3 123.0764 6.37
  124.0073 C7H5Cl+ 5 124.0074 -0.92
  125.0156 C5H5N2S+ 6 125.0168 -9.52
  126.0195 C4[13]CH5N2S+ 1 126.0207 -9.41
  127.0118 C5H5N2[34]S+ 1 127.0131 -10.59
  131.9658 C4H3ClNS+ 3 131.9669 -8.49
  132.9695 C3[13]CH3ClNS+ 1 132.9708 -10.18
  133.9625 C4H3[37]ClNS+ 1 133.9645 -14.91
  134.9661 C4H4ClOS+ 3 134.9666 -3.54
  137.0817 C6H9N4+ 3 137.0822 -3.72
  138.0108 C7H5ClN+ 9 138.0105 2.22
  139.0164 C8HN3+ 8 139.0165 -0.6
  139.0314 C8H8Cl+ 4 139.0309 3.32
  140.0268 C7H7ClN+ 8 140.0262 4.65
  145.9685 C7NOS+ 4 145.9695 -7.09
  146.9741 C7ClN2+ 5 146.9745 -2.08
  147.0651 C4H9N3O3+ 2 147.0638 8.56
  148.0729 C4H10N3O3+ 2 148.0717 8.62
  151.0185 C8H6ClN+ 8 151.0183 1.43
  152.0265 C6H6N3S+ 8 152.0277 -7.92
  153.0291 C5[13]CH6N3S+ 1 153.0316 -16.5
  154.0226 C6H6N3[34]S+ 1 154.024 -9.45
  154.0416 C8H9ClN+ 7 154.0418 -1.3
  160.9922 C6HN4S+ 7 160.9916 3.25
  165.0215 C8H6ClN2+ 7 165.0214 0.84
  165.0755 C7H9N4O+ 1 165.0771 -9.46
  166.0288 ClH11N4O2S+ 9 166.0286 1.41
  171.9723 C8N2OS+ 6 171.9726 -1.56
  172.9791 C2H6ClN2O3S+ 8 172.9782 5.12
  172.9902 C3H8ClNO3S+ 7 172.9908 -3.66
  174.9721 C8ClN2O+ 5 174.9694 15.44
  176.9678 C8[37]ClN2O+ 1 176.967 4.44
  179.0374 C7H7N4S+ 4 179.0386 -6.83
  180.0454 C7H8N4S+ 3 180.0464 -5.48
  181.053 C7H9N4S+ 3 181.0542 -6.86
  182.0553 C6[13]CH9N4S+ 1 182.0581 -15.74
  183.0485 C7H9N4[34]S+ 1 183.0506 -11.61
  199.0637 C7H11N4OS+ 2 199.0648 -5.57
  211.0639 C8H10ClN5+ 2 211.0619 9.19
  212.0664 C7[13]CH10ClN5+ 1 212.0658 2.53
  215.0144 C4H10ClN3O3S+ 4 215.0126 8.25
  217.011 C4H10[37]ClN3O3S+ 1 217.0102 3.77
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  108.0552 1048 5
  122.0703 37872 187
  123.0772 8884 43
  124.0073 4608 22
  125.0156 25660 126
  126.0195 1984 9
  127.0118 1420 7
  131.9658 92548 457
  132.9695 4796 23
  133.9625 34020 168
  134.9661 1444 7
  137.0817 1164 5
  138.0108 12092 59
  139.0164 1700 8
  139.0314 2708 13
  140.0268 1580 7
  145.9685 1660 8
  146.9741 1080 5
  147.0651 4780 23
  148.0729 2320 11
  151.0185 31548 155
  152.0265 202052 999
  153.0291 14172 70
  154.0226 5472 27
  154.0416 5340 26
  160.9922 1312 6
  165.0215 8024 39
  165.0755 4020 19
  166.0288 3420 16
  171.9723 1072 5
  172.9791 1584 7
  172.9902 1272 6
  174.9721 4424 21
  176.9678 1192 5
  179.0374 4012 19
  180.0454 9816 48
  181.053 159128 786
  182.0553 12256 60
  183.0485 4684 23
  199.0637 6596 32
  211.0639 14084 69
  212.0664 1484 7
  215.0144 3460 17
  217.011 1416 7
//