MassBank Record: EA026009



 Dimethenamide ESA; 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: EA026009
RECORD_TITLE: Dimethenamide ESA; 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 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$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$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 6.7 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 322.0788 MS$FOCUSED_ION: PRECURSOR_M/Z 322.0777 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-e0faa9826e40f579cc19 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 73.0648 C4H9O+ 1 73.0648 0.67 128.053 C6H10NS+ 1 128.0528 1.51 150.0497 C9H10S+ 1 150.0498 -0.62 151.0575 C9H11S+ 1 151.0576 -0.38 152.0529 C8H10NS+ 1 152.0528 0.35 166.0685 C9H12NS+ 1 166.0685 -0.16 167.0764 C9H13NS+ 1 167.0763 0.47 168.0842 C9H14NS+ 1 168.0841 0.26 170.0635 C8H12NOS+ 1 170.0634 0.7 209.087 C11H15NOS+ 1 209.0869 0.35 210.095 C11H16NOS+ 1 210.0947 1.33 226.0896 C11H16NO2S+ 1 226.0896 -0.03 250.0203 C8H12NO4S2+ 1 250.0202 0.13 290.0514 C11H16NO4S2+ 1 290.0515 -0.4 322.0771 C12H20NO5S2+ 1 322.0777 -2.11 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 73.0648 28216.7 5 128.053 6234.6 1 150.0497 8297.1 1 151.0575 5671.8 1 152.0529 6106.6 1 166.0685 56908.9 10 167.0764 17926 3 168.0842 95230.1 17 170.0635 6609.3 1 209.087 65008.1 12 210.095 893078.2 165 226.0896 14189.8 2 250.0203 18415.7 3 290.0514 5380852.2 999 322.0771 39734.7 7 //