ACCESSION: MSBNK-BAFG-CSL2311093420
RECORD_TITLE: Thiamethoxam; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-05ai-8900000000-3aaf3b32518a258eb3af
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  54.04 0.7 74
  61.9862 0.5 53
  67.0325 0.5 53
  67.0443 1 106
  69.0487 1.5 159
  70.9983 5.1 542
  71.0244 0.6 63
  71.9936 1.1 116
  78.9423 0.6 63
  79.0304 0.5 53
  81.0468 2 212
  83.992 2.7 286
  87.9979 0.6 63
  93.0446 0.5 53
  94.0552 1 106
  95.0629 0.8 85
  95.993 0.4 42
  98.0077 2.1 223
  108.0556 7.4 786
  111.0014 1.2 127
  122.0693 1.6 170
  124.0083 1.3 138
  125.0176 1.2 127
  131.9671 9.4 999
  138.0118 0.8 85
  151.0193 0.4 42
  152.0277 1.3 138
//