ACCESSION: MSBNK-UFZ-WANA2239155BE0PH
RECORD_TITLE: Acetamiprid; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2023.08.12
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$NAME: Acetamiprid
CH$NAME: N-[(6-chloropyridin-3-yl)methyl]-N`-cyano-N-methylethanimidamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₁ClN₄
CH$EXACT_MASS: 222.067224032
CH$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$LINK: CHEBI 39164
CH$LINK: PUBCHEM CID:213021
CH$LINK: INCHIKEY WCXDHFDTOYPNIE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 21130168
CH$LINK: COMPTOX DTXSID901015148

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-235
AC$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 6.713 min

MS$FOCUSED_ION: BASE_PEAK 116.9862
MS$FOCUSED_ION: PRECURSOR_M/Z 223.0745
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 243959.42
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$SPLASH: splash10-004i-1900000000-70e8d058bc2a04bfecad
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0492 C3H6N+ 1 56.0495 -4.66
  90.0338 C6H4N+ 1 90.0338 -0.18
  126.0105 C6H5ClN+ 1 126.0105 -0.4
  146.0713 C8H8N3+ 1 146.0713 0.24
  151.0059 C7H4ClN2+ 1 151.0058 0.83
  155.0371 C7H8ClN2+ 1 155.0371 0.09
  181.0529 C9H10ClN2+ 1 181.0527 0.85
  187.0982 C10H11N4+ 1 187.0978 2.1
  206.0475 C10H9ClN3+ 1 206.048 -2.24
  223.0746 C10H12ClN4+ 1 223.0745 0.57
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  56.0492 298193.8 151
  90.0338 49402.1 25
  126.0105 1970421.8 999
  146.0713 3281.7 1
  151.0059 2404.2 1
  155.0371 3004.3 1
  181.0529 7186.3 3
  187.0982 6585.5 3
  206.0475 2212.6 1
  223.0746 11786.1 5
//