ACCESSION: MSBNK-BAFG-CSL23111019056
RECORD_TITLE: Icaridin acid; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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 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$SPLASH: splash10-0a59-9000000000-b582af8a70df22d5d460
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  30.0322 4.4 46
  37.005 1.8 19
  38.0002 1 10
  38.0127 2.1 22
  39.0208 14.5 153
  41.0361 14 148
  42.0313 8.8 93
  43.0155 1.4 14
  43.0392 2.1 22
  53.0367 2.3 24
  54.0315 1.4 14
  55.0515 16.4 173
  56.0474 94.3 999
  57.0688 1.9 20
  65.0364 4.4 46
  67.0514 11.1 117
  68.0465 4.7 49
  69.0544 7.2 76
  77.0356 2 21
  79.0512 2.1 22
  80.046 1.1 11
  82.0625 4.9 51
  84.0782 92.4 978
//