MassBank Record: EA298614



 Acetamiprid; LC-ESI-ITFT; MS2; CE: 35%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA298614
RECORD_TITLE: Acetamiprid; LC-ESI-ITFT; MS2; CE: 35%; R=15000; [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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$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 //