ACCESSION: MSBNK-BAFG-CSL23111019057
RECORD_TITLE: Icaridin acid; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0a4i-9000000000-ebff675d35c05a5cb1aa
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  30.0318 4.5 86
  35.997 0.5 9
  37.0054 3.5 67
  37.9996 1.4 27
  38.0127 2.7 52
  39.0208 19.2 370
  41.0366 10.4 200
  42.032 6.2 119
  43.0157 1.3 25
  43.0398 2.2 42
  44.9948 0.7 13
  51.021 0.6 11
  53.0109 0.8 15
  53.0363 2.3 44
  54.0318 1.4 27
  55.0518 9.2 177
  56.0472 51.8 999
  65.0357 3 57
  67.0392 1.1 21
  67.0514 5.7 109
  68.0468 5.2 100
  69.0553 4.5 86
  77.0364 1.4 27
  79.0509 1.1 21
  82.0623 1.9 36
  84.0784 29 559
//