ACCESSION: MSBNK-Athens_Univ-AU232706
RECORD_TITLE: Acetamiprid; LC-ESI-QTOF; MS2; CE: Ramp 18.8-28.2 eV; R=35000; [M+H]+
DATE: 2019.05.31
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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 18.8-28.2 eV
AC$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 5.129 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$FOCUSED_ION: BASE_PEAK 223.0742
MS$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$SPLASH: splash10-004i-3910000000-262472990574ef38d055
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0489 C3H6N+ 1 56.0495 -9.55
  57.0521 C2[13]CH6N+ 1 57.0534 -22.04
  81.0326 C3H3N3+ 2 81.0321 6.04
  90.0338 C6H4N+ 1 90.0338 -0.29
  91.041 C6H5N+ 1 91.0417 -7.47
  98.9999 C5H4Cl+ 1 98.9996 2.83
  126.0104 C6H5ClN+ 2 126.0105 -1.18
  127.0131 C5[13]CH5ClN+ 1 127.0144 -10.07
  128.0071 C6H5[37]ClN+ 1 128.0081 -7.79
  129.0102 C4H4ClN3+ 1 129.0088 10.28
  144.0196 C4H5ClN4+ 1 144.0197 -0.9
  146.0167 C4H5[37]ClN4+ 1 146.0173 -4.37
  181.0515 C10H5N4+ 2 181.0509 3.47
  187.0968 C10H11N4+ 1 187.0978 -5.52
  196.0625 C9H11ClN3+ 1 196.0636 -5.71
  206.0464 C10H9ClN3+ 1 206.048 -7.52
  223.0737 C10H12ClN4+ 1 223.0745 -3.63
  224.0767 C9[13]CH12ClN4+ 1 224.0784 -7.83
  225.0706 C10H12[37]ClN4+ 1 225.0721 -6.56
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  56.0489 415416 515
  57.0521 11736 14
  81.0326 7548 9
  90.0338 47348 58
  91.041 8288 10
  98.9999 16656 20
  126.0104 805800 999
  127.0131 58560 72
  128.0071 234280 290
  129.0102 8184 10
  144.0196 17052 21
  146.0167 4388 5
  181.0515 10308 12
  187.0968 16628 20
  196.0625 4844 6
  206.0464 5560 6
  223.0737 170548 211
  224.0767 18724 23
  225.0706 48980 60
//