MassBank Record: EA298607



 Acetamiprid; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA298607
RECORD_TITLE: Acetamiprid; LC-ESI-ITFT; MS2; CE: 90%; 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 90 % (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$SPLASH: splash10-004i-6900000000-2135920b451b9f95679c PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0494 C3H6N+ 1 56.0495 -0.64 63.0229 C5H3+ 1 63.0229 -0.26 65.0386 C5H5+ 1 65.0386 -0.1 72.9839 C3H2Cl+ 1 72.984 -0.33 74.9995 C3H4Cl+ 1 74.9996 -1.79 80.0497 C5H6N+ 1 80.0495 2.68 90.0338 C6H4N+ 1 90.0338 -0.73 91.0416 C6H5N+ 1 91.0417 -0.67 98.9995 C5H4Cl+ 1 98.9996 -0.95 108.0443 C6H6NO+ 1 108.0444 -0.65 126.0104 C6H5ClN+ 1 126.0105 -0.9 144.021 C6H7ClNO+ 1 144.0211 -0.47 196.1069 C7H12N6O+ 1 196.1067 0.97 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 56.0494 2195158.6 44 63.0229 1566870 31 65.0386 297453.5 6 72.9839 2002070.8 40 74.9995 58087.4 1 80.0497 90267.8 1 90.0338 15375648.5 313 91.0416 3031127.5 61 98.9995 14962836.2 304 108.0443 843883.9 17 126.0104 49041758.7 999 144.021 2793580.8 56 196.1069 95859.4 1 //