ACCESSION: MSBNK-BAFG-CSL2311095483
RECORD_TITLE: Carbaryl; 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$NAME: Carbaryl
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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 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$SPLASH: splash10-00or-9600000000-8e3ac5d58f22b9b26063
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  58.0334 1.2 41
  58.042 0.6 20
  65.0423 9.6 331
  74.0177 3.5 120
  75.0261 11.4 394
  76.0346 0.6 20
  77.0415 23.2 801
  87.0254 0.6 20
  89.0405 5.5 190
  91.0557 12.1 418
  91.0839 0.5 17
  98.0154 0.5 17
  99.024 1 34
  100.0316 0.7 24
  101.0396 4.4 152
  102.047 1 34
  114.0465 0.5 17
  115.0548 28.9 999
  116.0609 0.9 31
  125.0437 0.5 17
  126.0461 9.4 324
  127.0547 5.1 176
  128.062 0.7 24
//