ACCESSION: MSBNK-BAFG-CSL23111017867
RECORD_TITLE: Icaridin; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-001i-9500000000-1be58cf0f575c1a0944a
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  30.0328 0.9 22
  39.0219 1.1 27
  41.0375 2.8 70
  43.053 1 25
  44.0481 1.7 42
  53.0367 0.5 12
  55.0529 9.3 233
  56.0482 4 100
  57.0321 0.9 22
  57.0686 1.8 45
  65.037 1.5 37
  67.0528 25 627
  69.0683 2.9 72
  70.0634 4.1 102
  71.0476 10.8 271
  77.0368 0.9 22
  80.06 0.5 12
  83.0829 0.9 22
  84.0793 15.4 386
  91.0521 0.9 22
  93.0679 3.9 97
  95.0838 20.4 512
  112.1101 14.1 353
  113.0939 3.8 95
  128.0685 6.1 153
  130.121 39.8 999
  156.0986 1 25
//