MassBank Record: EA298606



 Acetamiprid; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA298606
RECORD_TITLE: Acetamiprid; LC-ESI-ITFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-004i-2900000000-fbb1af533f0b3d6a2265 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0495 C3H6N+ 1 56.0495 -0.28 63.0229 C5H3+ 1 63.0229 -0.42 65.0386 C5H5+ 1 65.0386 -0.1 72.984 C3H2Cl+ 1 72.984 0.08 81.0335 C5H5O+ 1 81.0335 -0.39 90.0338 C6H4N+ 1 90.0338 -0.17 91.0417 C6H5N+ 1 91.0417 0.1 98.9996 C5H4Cl+ 1 98.9996 -0.24 108.0445 C3H9ClN2+ 1 108.0449 -3.31 119.0598 C7H7N2+ 1 119.0604 -4.66 126.0105 C6H5ClN+ 1 126.0105 -0.26 144.0211 C6H7ClNO+ 1 144.0211 0.08 146.0715 C8H8N3+ 1 146.0713 1.75 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 56.0495 3004248.5 38 63.0229 560639.8 7 65.0386 104963.4 1 72.984 556504.9 7 81.0335 190732.4 2 90.0338 8942039.2 114 91.0417 1291218.5 16 98.9996 6219581.5 79 108.0445 464775.9 5 119.0598 111621.6 1 126.0105 77829499.7 999 144.0211 2979608.2 38 146.0715 94365.1 1 //