ACCESSION: MSBNK-Athens_Univ-AU259102
RECORD_TITLE: Imidacloprid-urea; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.05.29
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 2591

CH$NAME: Imidacloprid-urea
CH$NAME: 1-[(6-chloropyridin-3-yl)methyl]imidazolidin-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₀ClN₃O
CH$EXACT_MASS: 211.0512396
CH$SMILES: ClC1=NC=C(CN2CCNC2=O)C=C1
CH$IUPAC: InChI=1S/C9H10ClN3O/c10-8-2-1-7(5-12-8)6-13-4-3-11-9(13)14/h1-2,5H,3-4,6H2,(H,11,14)
CH$LINK: CHEBI 83544
CH$LINK: PUBCHEM CID:15390532
CH$LINK: INCHIKEY ADWTYURAFSWNSU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 10248201
CH$LINK: COMPTOX DTXSID1037563

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 4.696 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$FOCUSED_ION: BASE_PEAK 212.0581
MS$FOCUSED_ION: PRECURSOR_M/Z 212.0585
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$SPLASH: splash10-03fr-0980000000-060b3cad22f1287eb456
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  126.0096 C6H5ClN+ 3 126.0105 -7.08
  127.0158 C7HN3+ 3 127.0165 -5.13
  128.0065 C6H5[37]ClN+ 1 128.0081 -12.38
  128.0254 C6H7ClN+ 3 128.0262 -6.01
  129.0282 C5[13]CH7ClN+ 1 129.0301 -14.12
  130.0223 C6H7[37]ClN+ 1 130.0238 -11.04
  131.0252 C6H8ClO+ 3 131.0258 -4.93
  133.0747 C8H9N2+ 1 133.076 -10.22
  169.0147 C7H6ClN2O+ 1 169.0163 -9.37
  169.0513 C8H10ClN2+ 1 169.0527 -8.14
  176.0805 C9H10N3O+ 1 176.0818 -7.88
  177.0845 C8[13]CH10N3O+ 1 177.0857 -6.87
  194.0467 C9H9ClN3+ 1 194.048 -6.29
  195.0306 C9H8ClN2O+ 1 195.032 -7.22
  196.0409 C9H9[37]ClN3+ 1 196.0455 -23.87
  197.0282 C9H8[37]ClN2O+ 1 197.0296 -6.73
  212.0578 C9H11ClN3O+ 1 212.0585 -3.39
  213.0604 C8[13]CH11ClN3O+ 1 213.0624 -9.48
  214.0548 C9H11[37]ClN3O+ 1 214.0561 -5.97
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  126.0096 125828 171
  127.0158 16520 22
  128.0065 36040 49
  128.0254 579988 791
  129.0282 34660 47
  130.0223 166080 226
  131.0252 6796 9
  133.0747 6280 8
  169.0147 5224 7
  169.0513 12416 16
  176.0805 41784 56
  177.0845 4156 5
  194.0467 10680 14
  195.0306 32044 43
  196.0409 4136 5
  197.0282 9256 12
  212.0578 732420 999
  213.0604 62660 85
  214.0548 201744 275
//