MassBank Record: EA011211



 Cymoxanil; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA011211
RECORD_TITLE: Cymoxanil; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 112

CH$NAME: Cymoxanil CH$NAME: 2-(ethylcarbamoylamino)-N-methoxy-2-oxoethanimidoyl cyanide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C7H10N4O3 CH$EXACT_MASS: 198.0753 CH$SMILES: CCNC(=O)NC(=O)/C(=N/OC)/C#N CH$IUPAC: InChI=1S/C7H10N4O3/c1-3-9-7(13)10-6(12)5(4-8)11-14-2/h3H2,1-2H3,(H2,9,10,12,13)/b11-5+ CH$LINK: CAS 57966-95-7 CH$LINK: PUBCHEM CID:42614 CH$LINK: INCHIKEY XERJKGMBORTKEO-VZUCSPMQSA-N CH$LINK: CHEMSPIDER 38865
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$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 60 % (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$CHROMATOGRAPHY: RETENTION_TIME 5.6 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 221.0649 MS$FOCUSED_ION: PRECURSOR_M/Z 199.0826 MS$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$SPLASH: splash10-01q9-9800000000-c2254bf5a764d9753fb5 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0134 C2HN2+ 1 53.0134 -0.65 58.0287 C2H4NO+ 1 58.0287 -0.35 71.024 C2H3N2O+ 1 71.024 -0.27 83.024 C3H3N2O+ 1 83.024 0.01 85.0396 C3H5N2O+ 1 85.0396 -0.46 110.0348 C4H4N3O+ 1 110.0349 -0.53 111.0189 C4H3N2O2+ 1 111.0189 0.24 128.0454 C4H6N3O2+ 1 128.0455 -0.18 129.0294 C4H5N2O3+ 1 129.0295 -0.38 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 53.0134 89769.5 125 58.0287 13274.3 18 71.024 3729.7 5 83.024 713179 999 85.0396 6174.6 8 110.0348 13175.7 18 111.0189 523344.1 733 128.0454 253614 355 129.0294 26511.4 37 //