ACCESSION: MSBNK-Athens_Univ-AU232701
RECORD_TITLE: Acetamiprid; LC-ESI-QTOF; MS2; CE: 10 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 2327

CH$NAME: Acetamiprid
CH$NAME: N-[(6-chloropyridin-3-yl)methyl]-N`-cyano-N-methylethanimidamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₁ClN₄
CH$EXACT_MASS: 222.0672240
CH$SMILES: CN(CC1=CC=C(Cl)N=C1)C(C)=NC#N
CH$IUPAC: InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3
CH$LINK: CAS 135410-20-7
CH$LINK: CHEBI 39163
CH$LINK: PUBCHEM CID:213021
CH$LINK: INCHIKEY WCXDHFDTOYPNIE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 21130168

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 5.126 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$FOCUSED_ION: BASE_PEAK 223.074
MS$FOCUSED_ION: PRECURSOR_M/Z 223.0745
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$SPLASH: splash10-00di-0090000000-a3238c5adc71f7fdb7e1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  126.0096 C6H5ClN+ 2 126.0105 -7.33
  128.0065 C6H5[37]ClN+ 1 128.0081 -12.84
  181.0517 C10H5N4+ 2 181.0509 4.44
  187.0966 C10H11N4+ 1 187.0978 -6.35
  223.0744 C10H12ClN4+ 1 223.0745 -0.31
  224.0769 C9[13]CH12ClN4+ 1 224.0784 -6.84
  225.0711 C10H12[37]ClN4+ 1 225.0721 -4.28
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  126.0096 165452 71
  128.0065 47484 20
  181.0517 12308 5
  187.0966 21820 9
  223.0744 2315364 999
  224.0769 271116 116
  225.0711 777124 335
//