ACCESSION: MSBNK-UFZ-WANA2387237762PH
RECORD_TITLE: Imidacloprid-guanidine; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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$SPLASH: splash10-004i-1900000000-330db995db81f14b18f0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0446 C2H5N2+ 1 57.0447 -2.03
  63.0228 C5H3+ 1 63.0229 -1.33
  65.0385 C5H5+ 1 65.0386 -0.45
  72.984 C3H2Cl+ 1 72.984 0.58
  84.0557 C3H6N3+ 1 84.0556 1.28
  85.0635 C3H7N3+ 1 85.0634 0.28
  86.0716 C3H8N3+ 1 86.0713 4
  90.034 C6H4N+ 1 90.0338 1.58
  91.0418 C6H5N+ 1 91.0417 1.14
  98.9998 C5H4Cl+ 1 98.9996 1.69
  106.0653 C7H8N+ 1 106.0651 1.53
  108.0445 C3H9ClN2+ 1 108.0449 -3.29
  126.0107 C6H5ClN+ 1 126.0105 1.32
  132.0559 C7H6N3+ 1 132.0556 1.95
  133.0762 C8H9N2+ 1 133.076 1.23
  168.0328 C7H7ClN3+ 1 168.0323 2.93
  169.0527 C8H10ClN2+ 1 169.0527 0.28
  175.0982 C9H11N4+ 1 175.0978 2.11
  194.0481 C9H9ClN3+ 1 194.048 0.88
  211.0748 C9H12ClN4+ 1 211.0745 1.44
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  57.0446 2283.6 1
  63.0228 5100.7 3
  65.0385 2374.4 1
  72.984 2185.2 1
  84.0557 102202.1 73
  85.0635 2694 1
  86.0716 2242.5 1
  90.034 120802.7 87
  91.0418 15478.1 11
  98.9998 67492.7 48
  106.0653 12812.9 9
  108.0445 2234.5 1
  126.0107 1384799.6 999
  132.0559 4704.6 3
  133.0762 43779.1 31
  168.0328 1647.5 1
  169.0527 4095.6 2
  175.0982 16094.2 11
  194.0481 4309.9 3
  211.0748 33474 24
//