ACCESSION: MSBNK-BAFG-CSL2311093431
RECORD_TITLE: Thiamethoxam; LC-ESI-QTOF; MS2; 40 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Thiamethoxam
CH$COMPOUND_CLASS: Insecticide
CH$FORMULA: C₈H₁₀ClN₅O₃S
CH$EXACT_MASS: 291.0193
CH$SMILES: CN1COCN(Cc2sc(Cl)nc2)/C1=N/[N+]([O-])=O
CH$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: INCHIKEY NWWZPOKUUAIXIW-DHZHZOJOSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.188 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 292.0266
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-001i-1910000000-aa091a236c70e780127b
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  67.0463 0.8 37
  69.0479 3.1 146
  69.0649 0.5 23
  70.9976 1.4 65
  81.0473 0.5 23
  83.9944 0.4 18
  87.9974 0.4 18
  94.0543 0.5 23
  95.0598 0.4 18
  98.0085 1.1 51
  99.0029 1 47
  108.0542 6.5 306
  112.0207 0.6 28
  113.0163 0.4 18
  122.0693 6.5 306
  123.0764 0.5 23
  123.0859 0.4 18
  124.0091 0.4 18
  125.0168 2.9 136
  131.9665 21.2 999
  138.0116 1 47
  139.0333 0.7 32
  147.0669 0.8 37
  151.0184 2.4 113
  152.0279 9.6 452
  152.0617 0.4 18
  154.0424 0.6 28
  165.0243 0.8 37
  174.972 0.9 42
  180.0449 2.3 108
  180.0584 0.6 28
  181.0537 20.2 951
  210.0547 1.2 56
  211.0629 11.4 537
//