MassBank Record: EA011803



 Ethofumesate-2-keto; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA011803
RECORD_TITLE: Ethofumesate-2-keto; LC-ESI-ITFT; MS2; CE: 30%; 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 118

CH$NAME: Ethofumesate-2-keto CH$NAME: 3,3-Dimethyl-2-oxo-2,3-dihydrobenzofurane-5-yl methane sulfonate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C11H12O5S CH$EXACT_MASS: 256.0405 CH$SMILES: CS(=O)(=O)Oc1cc2c(cc1)OC(=O)C2(C)C CH$IUPAC: InChI=1S/C11H12O5S/c1-11(2)8-6-7(16-17(3,13)14)4-5-9(8)15-10(11)12/h4-6H,1-3H3 CH$LINK: PUBCHEM CID:590774 CH$LINK: INCHIKEY CXWYCAYNZXSHTF-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 513569
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 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 6.0 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 297.0411 MS$FOCUSED_ION: PRECURSOR_M/Z 257.0478 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: splash10-0a6r-0690000000-3bf099b30f75c7855611 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 133.0649 C9H9O+ 1 133.0648 0.82 135.0439 C8H7O2+ 1 135.0441 -1.01 149.0598 C9H9O2+ 1 149.0597 0.77 150.0675 C9H10O2+ 1 150.0675 -0.47 160.0526 C10H8O2+ 1 160.0519 4.68 161.0596 C10H9O2+ 1 161.0597 -0.91 177.0546 C10H9O3+ 1 177.0546 0 178.0624 C10H10O3+ 1 178.0624 -0.42 179.0707 C10H11O3+ 1 179.0703 2.29 201.0216 C8H9O4S+ 1 201.0216 0.22 229.0527 C10H13O4S+ 1 229.0529 -0.9 239.0375 C11H11O4S+ 1 239.0373 1.15 257.0478 C11H13O5S+ 1 257.0478 -0.12 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 133.0649 3060.9 5 135.0439 4724.9 8 149.0598 11046.9 20 150.0675 9681.1 17 160.0526 4013.7 7 161.0596 24399.2 44 177.0546 387984.4 704 178.0624 51067.1 92 179.0707 3227.4 5 201.0216 16077.9 29 229.0527 113792.1 206 239.0375 16039.2 29 257.0478 549998.6 999 //