MassBank Record: MSBNK-BAFG-CSL2311096253
ACCESSION: MSBNK-BAFG-CSL2311096253
RECORD_TITLE: Clothianidin; 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$NAME: Clothianidin
CH$COMPOUND_CLASS: Insecticide
CH$FORMULA: C6H8ClN5O2S
CH$EXACT_MASS: 249.0087
CH$SMILES: CN=C(NCc1sc(Cl)nc1)N[N+]([O-])=O
CH$IUPAC: InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)
CH$LINK: CAS
210880-92-5
CH$LINK: INCHIKEY
PGOOBECODWQEAB-UHFFFAOYSA-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 6.736 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 250.016
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: splash10-03e9-0900000000-321108fdf8e302780549
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
69.052 0.5 30
70.9983 1.5 91
83.0647 0.5 30
86.0075 2.1 128
96.0549 1.2 73
108.052 0.6 36
110.0708 6 367
111.0776 4.7 288
113.0157 10.4 637
113.0433 0.7 42
119.9659 0.5 30
126.0112 0.6 36
131.966 16.3 999
132.0026 0.4 24
132.9735 0.5 30
142.0439 0.6 36
146.9761 1.4 85
147.984 0.5 30
167.038 1 61
168.0458 1.5 91
169.0533 8.7 533
174.9737 0.6 36
//