ACCESSION: MSBNK-Athens_Univ-AU259205
RECORD_TITLE: Imidacloprid-guanidine; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2019.05.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2592

CH$NAME: Imidacloprid-guanidine
CH$NAME: 1-(6-Chloro-pyridin-3-yl)methyl-2-iminoimidazolidine
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: 210.0672240
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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.274 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 211.0739
MS$FOCUSED_ION: PRECURSOR_M/Z 211.0745
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-004i-0900000000-d56d238464cd3b4c8201
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  126.0097 C6H5ClN+ 2 126.0105 -6.05
  127.0126 C5[13]CH5ClN+ 1 127.0144 -13.88
  128.0067 C6H5[37]ClN+ 1 128.0081 -11.06
  129.0097 C4H4ClN3+ 1 129.0088 6.68
  131.0593 C8H7N2+ 2 131.0604 -8.46
  132.0552 C7H6N3+ 2 132.0556 -3.06
  132.0666 C8H8N2+ 1 132.0682 -12.01
  133.074 C8H9N2+ 1 133.076 -15.52
  144.0196 C4H5ClN4+ 1 144.0197 -1.09
  146.0171 C4H5[37]ClN4+ 1 146.0173 -1.63
  151.0042 C7H4ClN2+ 1 151.0058 -10.56
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  126.0097 90436 999
  127.0126 7120 78
  128.0067 31912 352
  129.0097 1476 16
  131.0593 456 5
  132.0552 640 7
  132.0666 1060 11
  133.074 1484 16
  144.0196 8172 90
  146.0171 3132 34
  151.0042 568 6
//