MassBank Record: SM844801



 Acetamiprid; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: SM844801
RECORD_TITLE: Acetamiprid; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8448

CH$NAME: Acetamiprid CH$NAME: N-[(6-chloropyridin-3-yl)methyl]-N`-cyano-N-methylethanimidamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H11ClN4 CH$EXACT_MASS: 222.06722 CH$SMILES: CN(Cc1ccc(Cl)nc1)C(C)=NC#N CH$IUPAC: InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3 CH$LINK: CAS 135410-20-7 CH$LINK: CHEBI 39163 CH$LINK: PUBCHEM CID:213021 CH$LINK: INCHIKEY WCXDHFDTOYPNIE-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 21130168
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 7.021 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 223.0742 MS$FOCUSED_ION: PRECURSOR_M/Z 223.0745 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-00b9-3950000000-924e6a7d09f5379ad2ad PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0497 C3H6N+ 1 56.0495 3.39 63.0231 C5H3+ 1 63.0229 2.73 72.9839 C3H2Cl+ 1 72.984 -0.71 73.0761 C3H9N2+ 1 73.076 1.19 81.0335 C5H5O+ 1 81.0335 -0.28 90.0338 C6H4N+ 1 90.0338 0.13 91.0417 C6H5N+ 1 91.0417 0.61 98.9996 C5H4Cl+ 1 98.9996 -0.41 126.0105 C6H5ClN+ 1 126.0105 0.06 144.021 C6H7ClNO+ 1 144.0211 -0.3 146.0712 C8H8N3+ 1 146.0713 -0.46 155.0371 C7H8ClN2+ 1 155.0371 0.55 168.0321 C7H7ClN3+ 1 168.0323 -0.93 181.0526 C9H10ClN2+ 1 181.0527 -0.29 182.0482 C8H9ClN3+ 1 182.048 1.17 187.0979 C10H11N4+ 1 187.0978 0.4 196.0636 C9H11ClN3+ 1 196.0636 0.18 206.048 C10H9ClN3+ 1 206.048 0.08 223.0745 C10H12ClN4+ 1 223.0745 0.06 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 56.0497 59258432 358 63.0231 256747.8 1 72.9839 443533.3 2 73.0761 260696.9 1 81.0335 290913.6 1 90.0338 4789857.5 28 91.0417 436848.1 2 98.9996 1739988.4 10 126.0105 165009840 999 144.021 1564099 9 146.0712 367338.1 2 155.0371 502378.8 3 168.0321 253195.5 1 181.0526 1990166.9 12 182.0482 572951.1 3 187.0979 3203299.5 19 196.0636 1681407.2 10 206.048 1524333.9 9 223.0745 98269688 594 //