ACCESSION: MSBNK-BAFG-CSL2311095463
RECORD_TITLE: Carbofuran; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-004i-9100000000-7bee93902993c5a2ff53
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  53.0443 1.1 19
  55.0226 2.9 50
  55.0598 4.5 77
  58.0339 11.3 195
  63.0373 0.8 13
  64.0345 0.8 13
  65.043 24.2 418
  67.0575 5.3 91
  75.0265 0.7 12
  77.0416 57.8 999
  78.0492 4.2 72
  79.0576 2 34
  81.0359 1.2 20
  89.0405 2.1 36
  91.0554 20.5 354
  95.0515 1.7 29
  102.0464 1.4 24
  103.0539 7.2 124
  104.0612 0.6 10
  105.0326 2.5 43
  107.0484 0.8 13
  110.0363 0.7 12
  115.0539 2.2 38
  123.0444 4.4 76
  127.0526 0.7 12
  128.0617 1 17
  131.0489 2.2 38
//