MassBank Record: EA026064



 Dimethenamide ESA; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA026064
RECORD_TITLE: Dimethenamide ESA; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [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 260

CH$NAME: Dimethenamide ESA CH$NAME: 2-[(2,4-Dimethyl-3-thienyl)(1-methoxy-2-propanyl)amino]-2-oxoethanesulfonic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H19N1O5S2 CH$EXACT_MASS: 321.0705 CH$SMILES: S(C=C1C)C(C)=C1N(C(=O)CS(=O)(=O)O)C(COC)C CH$IUPAC: InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17) CH$LINK: PUBCHEM CID:6426850 CH$LINK: INCHIKEY YMYKMSAZEZQEER-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 4932270
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 30000 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 6.6 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 320.0627 MS$FOCUSED_ION: PRECURSOR_M/Z 320.0632 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: splash10-00di-0910000000-02db4087bb82000689fb PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 76.9702 CHO2S- 1 76.9703 -1.22 120.9601 C2HO4S- 1 120.9601 -0.11 127.0223 C6H7OS- 1 127.0223 0.16 166.0694 C9H12NS- 1 166.0696 -1.41 192.0337 C6H10NO4S- 1 192.0336 0.56 198.0955 C10H16NOS- 1 198.0958 -1.51 224.0747 C11H14NO2S- 1 224.0751 -1.53 229.9954 C8H8NO3S2- 1 229.9951 1.4 246.9983 C8H9NO4S2- 1 246.9978 1.67 248.0055 C8H10NO4S2- 1 248.0057 -0.58 256.1007 C12H18NO3S- 1 256.1013 -2.26 288.0367 C11H14NO4S2- 1 288.037 -1.05 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 76.9702 29221.8 4 120.9601 6458894 999 127.0223 12353.2 1 166.0694 241992.4 37 192.0337 36163.7 5 198.0955 90063.7 13 224.0747 150360.2 23 229.9954 17371.7 2 246.9983 19943.4 3 248.0055 206347.8 31 256.1007 49092.5 7 288.0367 501032.8 77 //