MassBank Record: EA298604



 Acetamiprid; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA298604
RECORD_TITLE: Acetamiprid; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, 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: Clc1ncc(cc1)CN(\C(=N\C#N)C)C CH$IUPAC: InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3 CH$LINK: CAS 160430-64-8 CH$LINK: PUBCHEM CID:213021 CH$LINK: INCHIKEY WCXDHFDTOYPNIE-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 184719
AC$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 //