MassBank Record: EA025409



 Dimethenamid-P; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA025409
RECORD_TITLE: Dimethenamid-P; LC-ESI-ITFT; MS2; CE: 30%; 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 254

CH$NAME: Dimethenamid-P CH$NAME: 2-chloranyl-N-(2,4-dimethylthiophen-3-yl)-N-[(2S)-1-methoxypropan-2-yl]ethanamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H18ClNO2S CH$EXACT_MASS: 275.0741 CH$SMILES: CC1=CSC(=C1N(C(C)COC)C(=O)CCl)C CH$IUPAC: InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3 CH$LINK: CAS 87674-68-8 CH$LINK: PUBCHEM CID:91744 CH$LINK: INCHIKEY JLYFCTQDENRSOL-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 82842
AC$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 30 % (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$CHROMATOGRAPHY: RETENTION_TIME 10.0 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 276.0826 MS$FOCUSED_ION: PRECURSOR_M/Z 276.082 MS$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$SPLASH: splash10-0006-0090000000-609fa0d8708ee690a6d0 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 73.0648 C4H9O+ 1 73.0648 -0.02 111.0262 C6H7S+ 1 111.0263 -1.15 168.0841 C9H14NS+ 1 168.0841 -0.1 204.0245 C8H11ClNOS+ 2 204.0244 0.2 244.0557 C11H15ClNOS+ 1 244.0557 -0.04 276.0825 C12H19ClNO2S+ 1 276.082 2.09 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 73.0648 47831.6 4 111.0262 19672.2 1 168.0841 304999.8 30 204.0245 47195.8 4 244.0557 10010673.6 999 276.0825 379904.1 37 //