ACCESSION: MSBNK-BAFG-CSL23111019059
RECORD_TITLE: Icaridin acid; LC-ESI-QTOF; MS2; 110 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$NAME: Icaridin acid
CH$COMPOUND_CLASS:
CH$FORMULA: C₁₂H₂₁NO₄
CH$EXACT_MASS: 243.1471
CH$SMILES: CCC(C)OC(=O)N1CCCCC1CC(O)=O
CH$IUPAC: InChI=1S/C12H21NO4/c1-3-9(2)17-12(16)13-7-5-4-6-10(13)8-11(14)15/h9-10H,3-8H2,1-2H3,(H,14,15)
CH$LINK: CAS NA
CH$LINK: INCHIKEY OMRINPAHALFCIC-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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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 9.741 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 244.1543
MS$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$SPLASH: splash10-000i-9000000000-b6feb1531fffcd0c7b8e
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  30.0318 2.9 142
  35.9972 0.8 39
  37.0056 5.4 265
  38.0004 1.7 83
  38.0128 4.1 201
  39.0209 20.3 999
  40.0033 0.6 29
  41.0362 6.4 314
  42.0316 4.5 221
  43.0164 1 49
  43.0392 1.4 68
  44.9946 1 49
  51.0199 0.7 34
  52.0026 0.6 29
  53.0103 0.7 34
  53.0355 1.2 59
  54.0311 2.7 132
  55.0515 2.2 108
  56.0471 13.6 669
  65.0357 1.5 73
  67.0397 0.6 29
  67.0511 1.2 59
  68.0476 3 147
  69.055 1.4 68
  77.0353 0.9 44
  84.0789 2.8 137
//