ACCESSION: MSBNK-Eawag-EA298601
RECORD_TITLE: Acetamiprid; LC-ESI-ITFT; MS2; CE: 35%; 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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$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$SPLASH: splash10-004s-0900000000-c6d8f57e90ef6f2b5b56
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  73.076 C3H9N2+ 1 73.076 -0.47
  126.0104 C6H5ClN+ 1 126.0105 -0.82
  139.0057 C6H4ClN2+ 1 139.0058 -0.45
  141.0213 C6H6ClN2+ 1 141.0214 -1.01
  146.0711 C8H8N3+ 1 146.0713 -1.26
  147.0787 C8H9N3+ 1 147.0791 -2.64
  151.006 C7H4ClN2+ 1 151.0058 1.71
  153.0212 C7H6ClN2+ 1 153.0214 -1.58
  155.0369 C7H8ClN2+ 1 155.0371 -0.79
  160.0866 C9H10N3+ 1 160.0869 -1.83
  165.0212 C8H6ClN2+ 1 165.0214 -1.41
  167.0371 C8H8ClN2+ 1 167.0371 0.4
  168.0322 C7H7ClN3+ 1 168.0323 -0.6
  179.037 C9H8ClN2+ 1 179.0371 -0.46
  180.0322 C8H7ClN3+ 1 180.0323 -0.78
  181.0526 C9H10ClN2+ 1 181.0527 -0.57
  182.0479 C8H9ClN3+ 1 182.048 -0.28
  187.0976 C10H11N4+ 1 187.0978 -0.92
  188.1056 C10H12N4+ 1 188.1056 -0.25
  192.0323 C9H7ClN3+ 1 192.0323 -0.06
  196.0634 C9H11ClN3+ 1 196.0636 -1.08
  206.0478 C10H9ClN3+ 1 206.048 -0.88
  208.0511 C9H9ClN4+ 1 208.051 0.55
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  73.076 89938.4 2
  126.0104 36485301.8 999
  139.0057 625457.5 17
  141.0213 212921.3 5
  146.0711 539477.5 14
  147.0787 442694.7 12
  151.006 185676.1 5
  153.0212 185919.9 5
  155.0369 1359912.5 37
  160.0866 290493.2 7
  165.0212 333830 9
  167.0371 308503.6 8
  168.0322 851253.5 23
  179.037 289939.3 7
  180.0322 1711159 46
  181.0526 13624403.8 373
  182.0479 2813858.5 77
  187.0976 18316892.7 501
  188.1056 87651.2 2
  192.0323 1899442.9 52
  196.0634 18245383.1 499
  206.0478 9592953.3 262
  208.0511 276428.7 7
//