ACCESSION: MSBNK-BAFG-CSL2311093435
RECORD_TITLE: Thiamethoxam; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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: splash10-0f89-2900000000-7c86180de1b8e208cee6
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  67.0462 1.5 71
  69.0484 5.4 256
  70.9981 3.9 185
  71.0279 0.5 23
  78.9416 0.6 28
  79.0328 0.4 19
  81.0466 0.8 38
  82.9853 0.5 23
  83.9924 0.7 33
  87.9963 0.6 28
  94.0544 1 47
  95.0619 0.5 23
  98.0054 2.5 118
  99.0011 1.4 66
  108.0555 12.4 589
  112.0207 0.7 33
  113.0157 0.6 28
  118.9601 0.6 28
  122.0707 7.2 342
  123.0786 1.4 66
  124.0095 1.1 52
  125.0159 5.9 280
  131.9663 21 999
  132.9786 0.7 33
  138.0115 2.1 99
  139.0237 0.7 33
  147.0652 1.1 52
  151.0192 2.6 123
  152.028 12.8 608
  152.0591 0.5 23
  165.0228 0.7 33
  174.9728 0.6 28
  179.0416 0.5 23
  181.0529 5.5 261
  211.0643 0.7 33
//
