ACCESSION: MSBNK-BAFG-CSL2311095493
RECORD_TITLE: Carbaryl; 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$NAME: Carbaryl
CH$COMPOUND_CLASS: Insecticide
CH$FORMULA: C₁₂H₁₁NO₂
CH$EXACT_MASS: 201.079
CH$SMILES: CNC(=O)Oc1cccc2ccccc12
CH$IUPAC: InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14)
CH$LINK: CAS 63-25-2
CH$LINK: INCHIKEY CVXBEEMKQHEXEN-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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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 10.147 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 202.0863
MS$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$SPLASH: splash10-00or-9800000000-4ff1790507898d423f16
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  51.028 4.2 122
  58.0328 1.5 43
  63.043 0.4 11
  65.0416 7.7 224
  74.0172 2 58
  75.0254 6.7 195
  76.0343 0.5 14
  77.041 30.2 879
  87.0259 0.6 17
  89.0394 3.9 113
  91.0552 22.4 652
  91.0853 0.6 17
  99.0243 0.6 17
  101.0382 6.5 189
  102.0482 0.5 14
  114.0536 0.6 17
  115.0536 34.3 999
  116.0605 2 58
  117.0691 1.1 32
  125.0386 0.7 20
  126.0452 13.4 390
  127.0533 19 553
  128.061 0.6 17
  129.0439 0.6 17
  144.0543 0.7 20
//