ACCESSION: MSBNK-BAFG-CSL23111019058
RECORD_TITLE: Icaridin acid; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0a4r-9000000000-df777589272eb9f13212
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  30.0318 3.7 142
  35.9971 0.7 27
  37.0052 4.4 169
  38.0005 1.6 61
  38.0128 4 154
  39.0209 20.2 779
  41.0363 8.4 324
  42.0315 5.4 208
  43.0154 0.9 34
  43.0397 2 77
  44.9953 0.9 34
  52.0025 0.5 19
  53.011 0.4 15
  53.0366 1.3 50
  54.0308 2.4 92
  55.0519 4.8 185
  56.0468 25.9 999
  65.0361 2.1 81
  67.0388 1 38
  67.0515 2.2 84
  68.0466 4.7 181
  69.0546 2.3 88
  77.0361 1.6 61
  80.0467 0.5 19
  82.0622 0.9 34
  84.0776 7.8 300
//