ACCESSION: MSBNK-Eawag-EA298604
RECORD_TITLE: Acetamiprid; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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$SPLASH: splash10-004i-0900000000-294d7f87fe73de9bc9c8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 -0.46
  90.0339 C6H4N+ 1 90.0338 1.05
  98.9997 C5H4Cl+ 1 98.9996 1.37
  126.0105 C6H5ClN+ 1 126.0105 -0.42
  144.0214 C6H7ClNO+ 1 144.0211 2.24
  146.0709 C8H8N3+ 1 146.0713 -2.56
  151.006 C7H4ClN2+ 1 151.0058 1.84
  155.0372 C7H8ClN2+ 1 155.0371 0.82
  160.0872 C9H10N3+ 1 160.0869 1.73
  181.0528 C9H10ClN2+ 1 181.0527 0.26
  182.0477 C8H9ClN3+ 1 182.048 -1.38
  187.0977 C10H11N4+ 1 187.0978 -0.55
  196.063 C9H11ClN3+ 1 196.0636 -2.91
  206.0481 C10H9ClN3+ 1 206.048 0.58
  223.0742 C10H12ClN4+ 1 223.0745 -1.53
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  56.0495 6552530.7 75
  90.0339 522079.8 6
  98.9997 107899.8 1
  126.0105 86648533 999
  144.0214 157219.8 1
  146.0709 96894.5 1
  151.006 107045.1 1
  155.0372 165756 1
  160.0872 86961.6 1
  181.0528 670161.1 7
  182.0477 121697.9 1
  187.0977 989044.1 11
  196.063 298076.4 3
  206.0481 422029.1 4
  223.0742 8164302.9 94
//