MassBank Record: EA025901



 Dimethenamid OXA; LC-ESI-ITFT; MS2; CE: 35%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA025901
RECORD_TITLE: Dimethenamid OXA; LC-ESI-ITFT; MS2; CE: 35%; R=7500; [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 259

CH$NAME: Dimethenamid OXA CH$NAME: [(2,4-dimethylthiophen-3-yl)(1-methoxypropan-2-yl)amino](oxo)acetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H17N1O4S1 CH$EXACT_MASS: 271.0878 CH$SMILES: S(C=C1C)C(C)=C1N(C(=O)C(=O)O)C(COC)C CH$IUPAC: InChI=1S/C12H17NO4S/c1-7-6-18-9(3)10(7)13(8(2)5-17-4)11(14)12(15)16/h6,8H,5H2,1-4H3,(H,15,16) CH$LINK: CAS 380412-59-9 CH$LINK: INCHIKEY HOYCASTVMCEOTP-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 28290255
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 CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal) AC$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 7.5 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 272.0948 MS$FOCUSED_ION: PRECURSOR_M/Z 272.0951 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-c016e9277bf7d0140775 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 196.0793 C10H14NOS+ 1 196.0791 1.42 200.1106 C10H18NOS+ 1 200.1104 1.44 226.0898 C11H16NO2S+ 1 226.0896 0.77 240.0689 C11H14NO3S+ 1 240.0689 0.16 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 196.0793 585379.4 10 200.1106 396049.8 7 226.0898 1043639.3 18 240.0689 56353337 999 //