ACCESSION: MSBNK-BAFG-CSL23111017881
RECORD_TITLE: Icaridin; LC-ESI-QTOF; MS2; 70 V
DATE: 2023.11.10
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$NAME: Icaridin
CH$COMPOUND_CLASS: Insecticide
CH$FORMULA: C₁₂H₂₃NO₃
CH$EXACT_MASS: 229.1678
CH$SMILES: CCC(C)OC(=O)N1CCCCC1CCO
CH$IUPAC: InChI=1S/C12H23NO3/c1-3-10(2)16-12(15)13-8-5-4-6-11(13)7-9-14/h10-11,14H,3-9H2,1-2H3
CH$LINK: CAS 119515-38-7
CH$LINK: INCHIKEY QLHULAHOXSSASE-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$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 10.188 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 230.1751
MS$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$SPLASH: splash10-0aor-9000000000-e4bc591b810d468cb527
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  30.033 0.6 77
  37.0067 0.8 103
  38.0138 0.4 51
  39.022 4.4 570
  41.0374 5.2 674
  43.0528 0.5 64
  44.0479 0.7 90
  51.0217 0.4 51
  53.0375 1.2 155
  55.0528 6.6 856
  56.0482 5.6 726
  65.0371 2.3 298
  67.0526 7.7 999
  68.0488 0.4 51
  70.0634 1.8 233
  71.047 0.7 90
  77.037 2.1 272
  79.0521 0.8 103
  82.0626 0.9 116
  84.0791 3.3 428
  91.0518 0.8 103
  93.068 0.5 64
//