ACCESSION: MSBNK-Eawag-EA298609
RECORD_TITLE: Acetamiprid; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-00di-0490000000-a3749bdeed9b84c0b839
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 -0.1
  126.0105 C6H5ClN+ 1 126.0105 -0.11
  155.0369 C7H8ClN2+ 1 155.0371 -0.79
  168.0323 C7H7ClN3+ 1 168.0323 0.23
  181.0527 C9H10ClN2+ 1 181.0527 0.15
  182.048 C8H9ClN3+ 1 182.048 0.38
  187.0978 C10H11N4+ 1 187.0978 -0.18
  192.032 C9H7ClN3+ 1 192.0323 -1.62
  196.0637 C9H11ClN3+ 1 196.0636 0.35
  206.0479 C10H9ClN3+ 1 206.048 -0.3
  223.0744 C10H12ClN4+ 1 223.0745 -0.36
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  56.0495 5193845.9 91
  126.0105 26576676.3 470
  155.0369 140924.9 2
  168.0323 80442 1
  181.0527 772756.5 13
  182.048 147724.6 2
  187.0978 1235435.1 21
  192.032 66998.7 1
  196.0637 607641 10
  206.0479 570511 10
  223.0744 56422988.5 999
//