ACCESSION: MSBNK-UFZ-WANA2387213166PH
RECORD_TITLE: Imidacloprid-guanidine; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2023.08.13
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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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 0.556 min

MS$FOCUSED_ION: BASE_PEAK 211.0751
MS$FOCUSED_ION: PRECURSOR_M/Z 211.0745
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4577255
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$SPLASH: splash10-004i-1900000000-307975813ee489ef2957
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0447 C2H5N2+ 1 57.0447 -0.76
  84.0557 C3H6N3+ 1 84.0556 0.82
  85.0635 C3H7N3+ 1 85.0634 0.37
  90.0339 C6H4N+ 1 90.0338 0.9
  91.0418 C6H5N+ 1 91.0417 1.47
  98.9997 C5H4Cl+ 1 98.9996 1.23
  106.0652 C7H8N+ 1 106.0651 1.1
  126.0106 C6H5ClN+ 1 126.0105 0.89
  128.0264 C6H7ClN+ 1 128.0262 1.66
  132.0558 C7H6N3+ 1 132.0556 1.38
  133.0761 C8H9N2+ 1 133.076 0.66
  168.0327 C7H7ClN3+ 1 168.0323 2.11
  169.0529 C8H10ClN2+ 1 169.0527 1.27
  175.098 C9H11N4+ 1 175.0978 1.15
  176.1057 C9H12N4+ 1 176.1056 0.2
  194.0482 C9H9ClN3+ 1 194.048 1.43
  211.0747 C9H12ClN4+ 1 211.0745 0.94
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  57.0447 1421.7 1
  84.0557 121660.8 88
  85.0635 3476.9 2
  90.0339 49635.4 36
  91.0418 4756 3
  98.9997 19222.3 13
  106.0652 6247.8 4
  126.0106 1373687.1 999
  128.0264 1488 1
  132.0558 3277 2
  133.0761 63271.3 46
  168.0327 4440.6 3
  169.0529 12809.3 9
  175.098 44062.8 32
  176.1057 1882.5 1
  194.0482 7763.7 5
  211.0747 130070.3 94
//