ACCESSION: MSBNK-UFZ-WANA2386155BE0PH
RECORD_TITLE: Imidacloprid-urea; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-004i-2910000000-4a97ba5037e2cd0ec586
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0492 C3H6N+ 1 56.0495 -4.39
  65.0384 C5H5+ 1 65.0386 -2.45
  70.0287 C3H4NO+ 1 70.0287 -1.17
  71.0603 C3H7N2+ 1 71.0604 -1.4
  85.0396 C3H5N2O+ 1 85.0396 -0.04
  92.0495 C6H6N+ 1 92.0495 0.63
  93.0574 C6H7N+ 1 93.0573 0.78
  99.0553 C4H7N2O+ 2 99.0553 0.23
  107.0603 C6H7N2+ 1 107.0604 -0.66
  114.0105 C5H5ClN+ 2 114.0105 0.13
  126.0106 C6H5ClN+ 2 126.0105 0.87
  127.0184 C6H6ClN+ 2 127.0183 0.33
  128.0261 C6H7ClN+ 2 128.0262 -0.27
  133.076 C8H9N2+ 1 133.076 -0.5
  142.0055 C6H5ClNO+ 1 142.0054 0.64
  167.0372 C8H8ClN2+ 1 167.0371 0.66
  168.0215 C8H7ClNO+ 1 168.0211 2.32
  169.0167 C7H6ClN2O+ 1 169.0163 2.24
  169.0528 C8H10ClN2+ 1 169.0527 0.75
  170.0372 C8H9ClNO+ 1 170.0367 2.66
  176.0819 C9H10N3O+ 1 176.0818 0.18
  194.048 C9H9ClN3+ 1 194.048 0.31
  195.0321 C9H8ClN2O+ 1 195.032 0.51
  212.0586 C9H11ClN3O+ 1 212.0585 0.45
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  56.0492 14344.4 9
  65.0384 4456.7 3
  70.0287 5445.7 3
  71.0603 11131.5 7
  85.0396 16551.9 11
  92.0495 19610 13
  93.0574 16316.7 11
  99.0553 415072.6 287
  107.0603 10414.9 7
  114.0105 55368.7 38
  126.0106 508420.8 352
  127.0184 19114.5 13
  128.0261 1440206 999
  133.076 27831.9 19
  142.0055 8407.3 5
  167.0372 1934.1 1
  168.0215 2657.4 1
  169.0167 8361.3 5
  169.0528 22373.7 15
  170.0372 2111 1
  176.0819 69018.2 47
  194.048 21401.7 14
  195.0321 39185.5 27
  212.0586 318507.8 220
//