ACCESSION: MSBNK-Athens_Univ-AU204901
RECORD_TITLE: Imidacloprid-urea; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2015.12.05
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2049

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: c1cc(ncc1CN2CCN=C2O)Cl
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: CAS 120868-66-8
CH$LINK: CHEBI 83544
CH$LINK: PUBCHEM CID:15390532
CH$LINK: INCHIKEY ADWTYURAFSWNSU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 10248201
CH$LINK: CHEMBL CHEMBL71188
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 4.6 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$FOCUSED_ION: BASE_PEAK 212.0577
MS$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$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-03di-0090000000-ce777588a583086c969a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  126.0093 C6H5ClN+ 1 126.0105 -9.3
  128.025 C6H7ClN+ 1 128.0262 -8.6
  129.0282 C5[13]CH7ClN+ 1 129.0292 -7.75
  130.022 C6H7[37]ClN+ 1 130.0232 -9.23
  176.0814 C9H10N3O+ 1 176.0818 -2.7
  195.0313 C9H8ClN2O+ 1 195.032 -3.6
  212.0575 C9H11ClN3O+ 1 212.0585 -4.57
  213.0604 C8[13]CH11ClN3O+ 1 213.0613 -4.22
  214.0548 C9H11[37]ClN3O+ 1 214.0558 -4.67
  215.0574 C8[13]CH11[37]ClN3O+ 1 215.0584 -4.65
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  126.0093 2764 2
  128.025 36472 28
  129.0282 2508 2
  130.022 11900 9
  176.0814 1544 1
  195.0313 2500 2
  212.0575 1288212 999
  213.0604 85540 66
  214.0548 258940 201
  215.0574 10740 8
//