ACCESSION: MSBNK-UFZ-WANA238611C9CFPH
RECORD_TITLE: Imidacloprid-urea; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

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$EXACT_MASS: 211.05123962
CH$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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-225
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.334 min

MS$FOCUSED_ION: BASE_PEAK 212.0593
MS$FOCUSED_ION: PRECURSOR_M/Z 212.0585
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 9376431
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2

PK$SPLASH: splash10-03fr-1690000000-a30b45256a6da2b84761
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0492 C3H6N+ 1 56.0495 -4.26
  71.0602 C3H7N2+ 1 71.0604 -1.94
  85.0396 C3H5N2O+ 1 85.0396 -0.4
  92.0496 C6H6N+ 1 92.0495 1.55
  99.0553 C4H7N2O+ 2 99.0553 0.39
  114.0106 C5H5ClN+ 1 114.0105 0.8
  126.0106 C6H5ClN+ 2 126.0105 0.81
  128.0262 C6H7ClN+ 2 128.0262 0.21
  169.0527 C8H10ClN2+ 1 169.0527 -0.16
  170.0375 C8H9ClNO+ 1 170.0367 4.55
  176.0819 C9H10N3O+ 1 176.0818 0.52
  194.0483 C9H9ClN3+ 1 194.048 1.8
  195.0321 C9H8ClN2O+ 1 195.032 0.82
  212.0586 C9H11ClN3O+ 1 212.0585 0.52
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  56.0492 9721.3 4
  71.0602 3732.9 1
  85.0396 6783.2 3
  92.0496 2494.8 1
  99.0553 325957.6 156
  114.0106 4381.3 2
  126.0106 132866 63
  128.0262 1332824.9 641
  169.0527 14518.1 6
  170.0375 3447.8 1
  176.0819 32213.7 15
  194.0483 10222.6 4
  195.0321 47283.8 22
  212.0586 2074565.9 999
//