ACCESSION: MSBNK-Eawag-EQ305902
RECORD_TITLE: Imidacloprid-guanidine; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3059

CH$NAME: Imidacloprid-guanidine
CH$NAME: Desnitro-imidacloprid
CH$NAME: 1-[(6-Chloro-3-pyridinyl)methyl]-4,5-dihydro-1H-imidazol-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₁ClN₄
CH$EXACT_MASS: 210.06722
CH$SMILES: Clc1ncc(cc1)CN2\C(=N/CC2)N
CH$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: CHEBI 212822
CH$LINK: PUBCHEM CID:10130527
CH$LINK: INCHIKEY UEQZFAGVRGWPDK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8306043
CH$LINK: COMPTOX DTXSID90436011

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 211.0747
MS$FOCUSED_ION: PRECURSOR_M/Z 211.0745
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.9.6

PK$SPLASH: splash10-03di-0190000000-3867127a07be449a42f9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  84.0556 C3H6N3+ 1 84.0556 -0.16
  90.0338 C6H4N+ 1 90.0338 -0.73
  98.9993 C5H4Cl+ 1 98.9996 -2.77
  126.0104 C6H5ClN+ 1 126.0105 -0.5
  133.0761 C8H9N2+ 1 133.076 0.42
  168.032 C7H7ClN3+ 1 168.0323 -1.61
  169.0527 C8H10ClN2+ 1 169.0527 -0.07
  175.0979 C9H11N4+ 1 175.0978 0.21
  194.048 C9H9ClN3+ 1 194.048 0.51
  211.0745 C9H12ClN4+ 1 211.0745 -0.14
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  84.0556 4321005.7 26
  90.0338 215704.6 1
  98.9993 189617.1 1
  126.0104 16672782 103
  133.0761 976229.9 6
  168.032 218863.8 1
  169.0527 583539.1 3
  175.0979 5889972.3 36
  194.048 781627 4
  211.0745 160530153.8 999
//