ACCESSION: MSBNK-BAFG-CSL2311095461
RECORD_TITLE: Carbofuran; 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$NAME: Carbofuran
CH$COMPOUND_CLASS: Insecticide; Transformation_product
CH$FORMULA: C₁₂H₁₅NO₃
CH$EXACT_MASS: 221.1052
CH$SMILES: CNC(=O)Oc1cccc2CC(C)(C)Oc12
CH$IUPAC: InChI=1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14)
CH$LINK: CAS 1563-66-2
CH$LINK: INCHIKEY DUEPRVBVGDRKAG-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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 9.746 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 222.1125
MS$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$SPLASH: splash10-00bc-9400000000-843e1fa58ceb04c67d56
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  55.0238 5.7 52
  55.0592 11.1 103
  58.0342 12.9 119
  65.0434 28.2 262
  67.0585 20.8 193
  77.0425 107.5 999
  78.0492 2.4 22
  79.0573 4.8 44
  81.037 2.9 26
  89.0408 1.2 11
  91.0564 57.2 531
  95.0506 19.1 177
  103.0553 6.8 63
  104.0623 2.8 26
  105.0342 18.5 171
  107.0497 3.2 29
  110.0361 2 18
  115.0542 2.9 26
  117.0706 2.2 20
  119.0482 2.1 19
  123.0448 92.4 858
  128.0633 2 18
  131.0496 5.1 47
//