ACCESSION: MSBNK-Eawag-EA298611
RECORD_TITLE: Acetamiprid; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2986

CH$NAME: Acetamiprid
CH$NAME: (1E)-N-[(6-Chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₁ClN₄
CH$EXACT_MASS: 222.0672
CH$SMILES: CN(CC1=CN=C(Cl)C=C1)C(\C)=N\C#N
CH$IUPAC: InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3/b14-8+
CH$LINK: CAS 160430-64-8
CH$LINK: CHEBI 39164
CH$LINK: CHEMSPIDER 184719
CH$LINK: COMPTOX DTXSID0034300
CH$LINK: INCHIKEY WCXDHFDTOYPNIE-RIYZIHGNSA-N

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$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 223.0746
MS$FOCUSED_ION: PRECURSOR_M/Z 223.0745
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-004i-0900000000-075b555df379e8f3bbdd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0494 C3H6N+ 1 56.0495 -0.64
  63.0229 C5H3+ 1 63.0229 -0.9
  72.9837 C3H2Cl+ 1 72.984 -3.76
  90.0338 C6H4N+ 1 90.0338 -0.51
  91.0416 C6H5N+ 1 91.0417 -0.12
  98.9996 C5H4Cl+ 1 98.9996 -0.24
  108.0443 C3H9ClN2+ 1 108.0449 -4.88
  126.0105 C6H5ClN+ 1 126.0105 -0.18
  144.021 C6H7ClNO+ 1 144.0211 -0.33
  146.0715 C8H8N3+ 1 146.0713 1.69
  155.0368 C7H8ClN2+ 1 155.0371 -1.31
  181.0526 C9H10ClN2+ 1 181.0527 -0.29
  187.0976 C10H11N4+ 1 187.0978 -1.14
  223.0754 C10H12ClN4+ 1 223.0745 3.94
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  56.0494 2816063.2 44
  63.0229 75711.1 1
  72.9837 68328.6 1
  90.0338 1534529.7 24
  91.0416 156112.9 2
  98.9996 714024.5 11
  108.0443 95720.2 1
  126.0105 62697343.7 999
  144.021 803298.6 12
  146.0715 87617.1 1
  155.0368 68935.9 1
  181.0526 174949.8 2
  187.0976 181920.2 2
  223.0754 258205.1 4
//