ACCESSION: MSBNK-Eawag-EA298614
RECORD_TITLE: Acetamiprid; LC-ESI-ITFT; MS2; CE: 35%; 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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$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$SPLASH: splash10-004s-0900000000-680846c7e5bb1e91d4fc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  73.076 C3H9N2+ 1 73.076 0.21
  90.0339 C6H4N+ 1 90.0338 0.38
  98.9998 C5H4Cl+ 1 98.9996 2.18
  126.0104 C6H5ClN+ 1 126.0105 -0.74
  128.0259 C6H7ClN+ 1 128.0262 -1.98
  139.0057 C6H4ClN2+ 1 139.0058 -0.38
  141.0214 C6H6ClN2+ 1 141.0214 -0.09
  146.0712 C8H8N3+ 1 146.0713 -0.78
  147.079 C8H9N3+ 1 147.0791 -0.88
  151.0058 C7H4ClN2+ 1 151.0058 0.58
  153.0211 C7H6ClN2+ 1 153.0214 -1.84
  155.0369 C7H8ClN2+ 1 155.0371 -0.66
  160.0868 C9H10N3+ 1 160.0869 -1.02
  165.0212 C8H6ClN2+ 1 165.0214 -1.23
  167.037 C8H8ClN2+ 1 167.0371 -0.37
  168.0323 C7H7ClN3+ 1 168.0323 -0.31
  179.0368 C9H8ClN2+ 1 179.0371 -1.63
  180.0322 C8H7ClN3+ 1 180.0323 -0.34
  181.0525 C9H10ClN2+ 1 181.0527 -1.01
  182.0478 C8H9ClN3+ 1 182.048 -0.89
  182.0611 C9H11ClN2+ 1 182.0605 3.25
  187.0977 C10H11N4+ 1 187.0978 -0.76
  188.1058 C10H12N4+ 1 188.1056 1.02
  192.0321 C9H7ClN3+ 1 192.0323 -0.84
  196.0635 C9H11ClN3+ 1 196.0636 -0.72
  206.0478 C10H9ClN3+ 1 206.048 -0.73
  208.0509 C9H9ClN4+ 1 208.051 -0.46
  223.0747 C10H12ClN4+ 1 223.0745 0.89
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  73.076 30299.2 2
  90.0339 35462.3 2
  98.9998 28048.5 2
  126.0104 13289463.6 999
  128.0259 23018.6 1
  139.0057 186362.5 14
  141.0214 111411.1 8
  146.0712 229291.3 17
  147.079 163592.3 12
  151.0058 67243.4 5
  153.0211 41244.7 3
  155.0369 520256.6 39
  160.0868 106412 7
  165.0212 96832.7 7
  167.037 120863.6 9
  168.0323 316430.7 23
  179.0368 99343.4 7
  180.0322 627161.8 47
  181.0525 4894251.3 367
  182.0478 1007516.3 75
  182.0611 50437.3 3
  187.0977 6907569.5 519
  188.1058 38216.9 2
  192.0321 643442.7 48
  196.0635 6776018.1 509
  206.0478 3197345.5 240
  208.0509 91760.9 6
  223.0747 27354 2
//