ACCESSION: MSBNK-Athens_Univ-AU287201
RECORD_TITLE: Icaridin; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2872

CH$NAME: Icaridin
CH$NAME: butan-2-yl 2-(2-hydroxyethyl)piperidine-1-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₂₃NO₃
CH$EXACT_MASS: 229.1677936
CH$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$LINK: PUBCHEM CID:125098
CH$LINK: INCHIKEY QLHULAHOXSSASE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 111359
CH$LINK: COMPTOX DTXSID0034227

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.799 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 230.1746
MS$FOCUSED_ION: PRECURSOR_M/Z 230.1751
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-001i-0920000000-588331a8437a1aad8882
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  130.1217 C7H16NO+ 1 130.1226 -7.35
  131.1249 C6[13]CH16NO+ 1 131.1265 -12.36
  156.1007 C8H14NO2+ 1 156.1019 -7.86
  157.104 C7[13]CH14NO2+ 1 157.1058 -11.71
  174.1114 C8H16NO3+ 1 174.1125 -6.37
  175.1144 C7[13]CH16NO3+ 1 175.1164 -11.53
  186.1841 C11H24NO+ 1 186.1852 -6.13
  230.1744 C12H24NO3+ 1 230.1751 -2.81
  231.1775 C11[13]CH24NO3+ 1 231.179 -6.24
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  130.1217 1573860 999
  131.1249 91284 57
  156.1007 148732 94
  157.104 13988 8
  174.1114 353072 224
  175.1144 27320 17
  186.1841 19000 12
  230.1744 556184 353
  231.1775 64988 41
//