ACCESSION: MSBNK-Athens_Univ-AU287205
RECORD_TITLE: Icaridin; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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$FOCUSED_ION: BASE_PEAK 230.175
MS$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$SPLASH: splash10-00o0-0900000000-a1a14503fdf7d842458f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  112.1132 C7H14N+ 1 112.1121 10.2
  115.054 C9H7+ 1 115.0542 -1.57
  128.0698 C6H10NO2+ 1 128.0706 -6.09
  129.0722 C10H9+ 1 129.0699 17.76
  130.1218 C7H16NO+ 1 130.1226 -6.37
  140.0482 C10H6N+ 2 140.0495 -8.96
  168.0676 C8H10NO3+ 1 168.0655 12.67
  169.0743 C8H11NO3+ 1 169.0733 5.38
  170.0773 C7[13]CH11NO3+ 1 170.0772 0.42
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  112.1132 360 54
  115.054 452 68
  128.0698 4444 675
  129.0722 552 83
  130.1218 6568 999
  140.0482 300 45
  168.0676 1592 242
  169.0743 3352 509
  170.0773 308 46
//