ACCESSION: MSBNK-UFZ-WANA2387155BE0PH
RECORD_TITLE: Imidacloprid-guanidine; 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$NAME: Imidacloprid-guanidine
CH$NAME: (2z)-1-[(6-Chloropyridin-3-Yl)methyl]imidazolidin-2-Imine
CH$NAME: 1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₁ClN₄
CH$EXACT_MASS: 210.067224032
CH$SMILES: NC1=NCCN1CC1=CN=C(Cl)C=C1
CH$IUPAC: InChI=1S/C9H11ClN4/c10-8-2-1-7(5-13-8)6-14-4-3-12-9(14)11/h1-2,5H,3-4,6H2,(H2,11,12)
CH$LINK: CAS 115970-17-7
CH$LINK: PUBCHEM CID:10130527
CH$LINK: INCHIKEY UEQZFAGVRGWPDK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8306043
CH$LINK: COMPTOX DTXSID90436011

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 0.547 min

MS$FOCUSED_ION: BASE_PEAK 211.075
MS$FOCUSED_ION: PRECURSOR_M/Z 211.0745
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4829001.5
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$SPLASH: splash10-004i-1920000000-5ca97606f90e8a9d7637
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  84.0557 C3H6N3+ 1 84.0556 1.34
  85.0636 C3H7N3+ 1 85.0634 2.23
  90.034 C6H4N+ 1 90.0338 1.51
  106.0653 C7H8N+ 1 106.0651 1.39
  126.0107 C6H5ClN+ 1 126.0105 1.36
  128.026 C6H7ClN+ 1 128.0262 -1.58
  132.0559 C7H6N3+ 1 132.0556 2.29
  133.0762 C8H9N2+ 1 133.076 1.22
  168.0323 C7H7ClN3+ 1 168.0323 0.03
  169.053 C8H10ClN2+ 1 169.0527 1.47
  175.0981 C9H11N4+ 1 175.0978 1.71
  176.1059 C9H12N4+ 1 176.1056 1.44
  194.0483 C9H9ClN3+ 1 194.048 1.88
  211.0748 C9H12ClN4+ 1 211.0745 1.57
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  84.0557 144638 123
  85.0636 3222.3 2
  90.034 12464.1 10
  106.0653 2642.2 2
  126.0107 1171951.2 999
  128.026 1511.1 1
  132.0559 3031.8 2
  133.0762 63715.9 54
  168.0323 5115.1 4
  169.053 18813.7 16
  175.0981 87218.9 74
  176.1059 2541.2 2
  194.0483 11473.1 9
  211.0748 373864.3 318
//