ACCESSION: MSBNK-Athens_Univ-AU287204
RECORD_TITLE: Icaridin; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 8.788 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$FOCUSED_ION: BASE_PEAK 230.1749
MS$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$SPLASH: splash10-001i-0900000000-176a94c88614e32ad640
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  112.1123 C7H14N+ 1 112.1121 1.94
  113.0971 C7H13O+ 1 113.0961 9.12
  128.0701 C6H10NO2+ 1 128.0706 -4.31
  129.0737 C5[13]CH10NO2+ 1 129.0745 -6.09
  130.1219 C7H16NO+ 1 130.1226 -5.8
  131.1253 C6[13]CH16NO+ 1 131.1265 -9.27
  156.1017 C8H14NO2+ 1 156.1019 -1.03
  168.0669 C8H10NO3+ 1 168.0655 8.06
  169.0749 C8H11NO3+ 1 169.0733 9.39
  170.0781 C7[13]CH11NO3+ 1 170.0772 5.16
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  112.1123 1576 18
  113.0971 696 8
  128.0701 21164 248
  129.0737 1412 16
  130.1219 85016 999
  131.1253 8116 95
  156.1017 2056 24
  168.0669 1016 11
  169.0749 7196 84
  170.0781 904 10
//