ACCESSION: MSBNK-Athens_Univ-AU287206
RECORD_TITLE: Icaridin; LC-ESI-QTOF; MS2; CE: Ramp 20-30 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20-30 eV
AC$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 8.795 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$SPLASH: splash10-001i-2900000000-c10f86610e30905c4f3a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0537 C4H7+ 1 55.0542 -9.8
  57.0693 C4H9+ 1 57.0699 -9.96
  67.0538 C5H7+ 1 67.0542 -7.04
  69.0695 C5H9+ 1 69.0699 -4.88
  70.0646 C4H8N+ 1 70.0651 -7.43
  71.0487 C4H7O+ 1 71.0491 -5.68
  72.044 C3H6NO+ 1 72.0444 -4.95
  83.0855 C6H11+ 1 83.0855 -0.05
  84.0807 C5H10N+ 1 84.0808 -1.44
  93.0703 C7H9+ 1 93.0699 4.59
  95.0862 C7H11+ 1 95.0855 6.81
  96.0892 C6[13]CH11+ 1 96.0894 -2.71
  112.1137 C7H14N+ 1 112.1121 14.45
  113.0977 C7H13O+ 1 113.0961 13.9
  128.0703 C6H10NO2+ 1 128.0706 -2.24
  130.1227 C7H16NO+ 1 130.1226 0.33
  131.1256 C6[13]CH16NO+ 1 131.1265 -6.95
  156.1013 C8H14NO2+ 1 156.1019 -4.16
  157.1048 C7[13]CH14NO2+ 1 157.1058 -6.31
  169.0752 C8H11NO3+ 1 169.0733 10.77
  174.1115 C8H16NO3+ 1 174.1125 -5.58
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  55.0537 5140 6
  57.0693 15056 19
  67.0538 39012 50
  69.0695 11828 15
  70.0646 12628 16
  71.0487 63160 81
  72.044 11716 15
  83.0855 4096 5
  84.0807 32460 41
  93.0703 5112 6
  95.0862 91444 117
  96.0892 6536 8
  112.1137 57616 74
  113.0977 15768 20
  128.0703 39796 51
  130.1227 774796 999
  131.1256 63396 81
  156.1013 42532 54
  157.1048 4272 5
  169.0752 5728 7
  174.1115 8020 10
//