ACCESSION: MSBNK-Athens_Univ-AU259501
RECORD_TITLE: Thiamethoxam; LC-ESI-QTOF; MS2; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 4.273 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$FOCUSED_ION: BASE_PEAK 292.0261
MS$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$SPLASH: splash10-03di-0090000000-964cd69b4cb9c612472f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  131.9658 CH5ClO3S+ 3 131.9642 11.49
  133.9623 CH5[37]ClO3S+ 1 133.9618 3.46
  180.0451 C7H8N4S+ 4 180.0464 -7.3
  181.0529 C4H11N3O3S+ 3 181.0516 7.21
  210.056 C8H10N4OS+ 3 210.057 -4.7
  211.0639 C8H11N4OS+ 2 211.0648 -4.26
  212.0661 C7[13]CH11N4OS+ 1 212.0687 -12.48
  213.0598 C8H11N4O[34]S+ 1 213.0612 -6.43
  245.0254 C8H10ClN4OS+ 2 245.0258 -1.84
  246.0324 C8H11ClN4OS+ 1 246.0337 -5.02
  247.0338 C7[13]CH11ClN4OS+ 1 247.0376 -15.05
  248.0276 C8H11[37]ClN4OS+ 1 248.0313 -14.55
  292.0263 C8H11ClN5O3S+ 1 292.0266 -0.82
  293.0282 C7[13]CH11ClN5O3S+ 1 293.0305 -7.61
  294.023 C8H11[37]ClN5O3S+ 1 294.0242 -3.83
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  131.9658 37468 46
  133.9623 11948 14
  180.0451 11016 13
  181.0529 17800 21
  210.056 192720 237
  211.0639 810020 999
  212.0661 60396 74
  213.0598 19064 23
  245.0254 5504 6
  246.0324 40116 49
  247.0338 4080 5
  248.0276 15972 19
  292.0263 128856 158
  293.0282 14544 17
  294.023 39680 48
//