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MassBank Record: MSBNK-Athens_Univ-AU204902

Imidacloprid-urea; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Athens_Univ-AU204902
RECORD_TITLE: Imidacloprid-urea; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 4.5 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$FOCUSED_ION: BASE_PEAK 212.0579
MS$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$SPLASH: splash10-03fr-0970000000-030b2ea8aab3a0acd700
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  126.0096 C6H5ClN+ 3 126.0105 -7.2
  127.0142 C5[13]CH6ClN+ 1 127.0135 5.51
  128.0064 C6H5[37]ClN+ 1 128.0076 6.25
  128.0253 C6H7ClN+ 1 128.0262 -7.03
  129.0284 C5[13]CH7ClN+ 1 129.0292 -6.2
  130.0222 C6H7[37]ClN+ 1 130.0232 -7.69
  131.0254 C5[13]CH7[37]ClN+ 1 131.0263 -6.87
  133.0747 C8H9N2+ 1 133.076 -9.99
  169.0154 C7H6ClN2O+ 1 169.0163 -5.43
  169.0517 C8H10ClN2+ 1 169.0527 -6.06
  176.0807 C9H10N3O+ 1 176.0818 -6.28
  194.0467 C9H9ClN3+ 1 194.048 -6.45
  195.031 C9H8ClN2O+ 1 195.032 -4.78
  196.0359 C8[13]CH8ClN2O+ 1 196.0349 5.1
  197.0285 C9H8[37]ClN2O+ 1 197.0292 -3.55
  212.0578 C9H11ClN3O+ 1 212.0585 -3.51
  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$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  126.0096 71624 174
  127.0142 8612 20
  128.0064 18824 46
  128.0253 362696 883
  129.0284 17900 43
  130.022 91856 224
  131.0254 3144 7
  133.0747 4048 9
  169.0154 2568 6
  169.0517 6656 16
  176.0807 21092 51
  194.0467 5256 12
  195.031 15180 36
  196.0359 1820 4
  197.0285 4644 6
  212.0578 409880 999
  213.0604 29960 73
  214.0548 101792 248
  215.0574 4280 10
//

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