ACCESSION: MSBNK-Eawag-EA298613
RECORD_TITLE: Acetamiprid; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-004i-6900000000-1cc63820679675fb0b14
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0494 C3H6N+ 1 56.0495 -1.53
  63.0228 C5H3+ 1 63.0229 -1.37
  65.0385 C5H5+ 1 65.0386 -1.48
  72.9839 C3H2Cl+ 1 72.984 -1.15
  74.9994 C3H4Cl+ 1 74.9996 -2.32
  80.0493 C5H6N+ 1 80.0495 -2.57
  81.0334 C5H5O+ 1 81.0335 -1.25
  90.0337 C6H4N+ 1 90.0338 -1.06
  91.0415 C6H5N+ 1 91.0417 -1.21
  98.9995 C5H4Cl+ 1 98.9996 -1.36
  108.0442 C6H6NO+ 1 108.0444 -1.39
  119.06 C7H7N2+ 1 119.0604 -3.57
  126.0104 C6H5ClN+ 1 126.0105 -1.14
  144.0209 C6H7ClNO+ 1 144.0211 -0.89
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  56.0494 1155937.5 43
  63.0228 695518.8 26
  65.0385 163417.1 6
  72.9839 1168310.5 43
  74.9994 27869 1
  80.0493 71804.1 2
  81.0334 159601.9 5
  90.0337 8438653.9 315
  91.0415 1569204.7 58
  98.9995 8224923.4 307
  108.0442 400657.2 14
  119.06 27247.8 1
  126.0104 26706781.5 999
  144.0209 1413378.7 52
//