ACCESSION: MSBNK-UFZ-WANA223905070APH
RECORD_TITLE: Acetamiprid; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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 6.761 min

MS$FOCUSED_ION: BASE_PEAK 223.075
MS$FOCUSED_ION: PRECURSOR_M/Z 223.0745
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4308474
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$SPLASH: splash10-00fr-0590000000-7842fa195f4a938649d7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  90.0339 C6H4N+ 1 90.0338 1
  126.0104 C6H5ClN+ 1 126.0105 -0.86
  128.026 C6H7ClN+ 1 128.0262 -1.21
  155.0368 C7H8ClN2+ 1 155.0371 -1.52
  181.0526 C9H10ClN2+ 1 181.0527 -0.59
  182.0481 C8H9ClN3+ 1 182.048 0.95
  187.0976 C10H11N4+ 1 187.0978 -0.93
  192.0325 C9H7ClN3+ 1 192.0323 1.29
  196.0634 C9H11ClN3+ 1 196.0636 -1.04
  206.0479 C10H9ClN3+ 1 206.048 -0.22
  223.0743 C10H12ClN4+ 1 223.0745 -0.7
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  90.0339 3703.5 1
  126.0104 1446336.6 555
  128.026 3482.1 1
  155.0368 5597.3 2
  181.0526 44581.4 17
  182.0481 7095.4 2
  187.0976 63140.6 24
  192.0325 3316.7 1
  196.0634 29311.1 11
  206.0479 27829.7 10
  223.0743 2598924 999
//