ACCESSION: MSBNK-UFZ-WANA2239237762PH
RECORD_TITLE: Acetamiprid; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+
DATE: 2023.08.13
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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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 6.859 min

MS$FOCUSED_ION: BASE_PEAK 223.0752
MS$FOCUSED_ION: PRECURSOR_M/Z 223.0745
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 16738768
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$SPLASH: splash10-004i-4900000000-542f5ded54ca2e4fdef8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0492 C3H6N+ 1 56.0495 -4.07
  63.0228 C5H3+ 1 63.0229 -2.66
  65.0384 C5H5+ 1 65.0386 -2.44
  72.9839 C3H2Cl+ 1 72.984 -0.89
  80.0495 C5H6N+ 1 80.0495 0.85
  90.0339 C6H4N+ 1 90.0338 0.31
  91.0416 C6H5N+ 1 91.0417 -0.12
  98.9996 C5H4Cl+ 1 98.9996 0.38
  108.0444 C3H9ClN2+ 1 108.0449 -4.13
  119.0602 C7H7N2+ 1 119.0604 -1.24
  126.0105 C6H5ClN+ 1 126.0105 0.11
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  56.0492 318643.8 117
  63.0228 28093.7 10
  65.0384 8609.4 3
  72.9839 20324.7 7
  80.0495 3870.2 1
  90.0339 466869.3 171
  91.0416 76039.3 27
  98.9996 333651.3 122
  108.0444 14207.8 5
  119.0602 2850.4 1
  126.0105 2714941 999
//