ACCESSION: MSBNK-BAFG-CSL2311093425
RECORD_TITLE: Thiamethoxam; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-053r-3900000000-eaa64dba4f822de24dca
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  54.0414 0.4 23
  67.0457 2.4 141
  69.0487 3.1 183
  70.9972 5.1 301
  79.0315 0.5 29
  81.048 1.8 106
  81.0591 0.5 29
  82.9854 0.8 47
  83.9919 1.2 70
  87.9965 0.7 41
  94.0521 0.8 47
  95.0607 0.5 29
  98.0062 2.8 165
  99.0007 0.6 35
  108.0559 12.6 744
  111.0011 0.9 53
  112.0128 0.6 35
  113.0171 0.5 29
  118.9596 0.6 35
  122.0716 2.9 171
  123.0773 0.8 47
  124.0087 1.8 106
  125.016 2.6 153
  131.9669 16.9 999
  132.9744 0.7 41
  138.0127 1.4 82
  151.0195 1.5 88
  152.0267 4.7 277
  154.0427 0.4 23
  165.0269 0.6 35
  181.0517 1 59
//