ACCESSION: MSBNK-Athens_Univ-AU259502
RECORD_TITLE: Thiamethoxam; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 4.245 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$FOCUSED_ION: BASE_PEAK 292.0264
MS$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$SPLASH: splash10-03di-0590000000-d7519b2855440c755445
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  122.0703 C6H8N3+ 4 122.0713 -8.3
  131.9658 C4H3ClNS+ 3 131.9669 -8.27
  132.9687 C3[13]CH3ClNS+ 1 132.9708 -15.77
  133.9626 C4H3[37]ClNS+ 1 133.9645 -14.14
  151.0183 C8H6ClN+ 8 151.0183 -0.21
  152.0262 C8H7ClN+ 8 152.0262 0.32
  174.9718 C3H2ClN5S+ 5 174.9714 2.39
  180.0452 C7H8N4S+ 4 180.0464 -6.72
  181.0531 C4H11N3O3S+ 3 181.0516 8.63
  182.0553 C3[13]CH11N3O3S+ 1 182.0555 -0.93
  183.0489 C4H11N3O3[34]S+ 1 183.0479 5.43
  199.0637 C7H11N4OS+ 2 199.0648 -5.65
  210.056 C8H10N4OS+ 3 210.057 -4.65
  211.064 C8H11N4OS+ 2 211.0648 -3.82
  212.0663 C7[13]CH11N4OS+ 1 212.0687 -11.53
  213.0598 C8H11N4O[34]S+ 1 213.0612 -6.37
  215.0147 C7H8ClN4S+ 3 215.0153 -2.66
  246.032 C8H11ClN4OS+ 1 246.0337 -6.9
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  122.0703 17684 19
  131.9658 123536 138
  132.9687 6488 7
  133.9626 38960 43
  151.0183 8840 9
  152.0262 19456 21
  174.9718 9796 10
  180.0452 87828 98
  181.0531 308208 344
  182.0553 22536 25
  183.0489 7640 8
  199.0637 9312 10
  210.056 86880 97
  211.064 892536 999
  212.0663 67740 75
  213.0598 18420 20
  215.0147 4628 5
  246.032 4952 5
//