MassBank Record: EA011812



 Ethofumesate-2-keto; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA011812
RECORD_TITLE: Ethofumesate-2-keto; LC-ESI-ITFT; MS2; CE: 75%; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) AC$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 6.0 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: splash10-0229-2900000000-50c892e383e07903dff4 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 77.0386 C6H5+ 1 77.0386 -0.22 78.985 CH3O2S+ 1 78.9848 2.19 79.0543 C6H7+ 1 79.0542 0.67 91.0543 C7H7+ 1 91.0542 0.7 93.0698 C7H9+ 1 93.0699 -0.93 94.0413 C6H6O+ 1 94.0413 -0.39 103.0542 C8H7+ 1 103.0542 -0.26 105.07 C8H9+ 1 105.0699 0.7 107.0491 C7H7O+ 1 107.0491 -0.2 121.0648 C8H9O+ 1 121.0648 -0.09 122.0726 C8H10O+ 1 122.0726 -0.13 123.0441 C7H7O2+ 1 123.0441 0.6 131.0491 C9H7O+ 1 131.0491 -0.01 132.057 C9H8O+ 1 132.057 0.41 135.0443 C8H7O2+ 1 135.0441 1.44 149.0596 C9H9O2+ 1 149.0597 -0.78 150.0675 C9H10O2+ 1 150.0675 -0.47 160.0517 C10H8O2+ 1 160.0519 -1.01 161.0597 C10H9O2+ 1 161.0597 -0.1 163.0392 C9H7O3+ 1 163.039 1.16 177.0548 C10H9O3+ 1 177.0546 0.79 201.0217 C8H9O4S+ 1 201.0216 0.72 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 77.0386 5664 300 78.985 2993.8 158 79.0543 7309.8 387 91.0543 7420.8 393 93.0698 7194.5 381 94.0413 5730.1 303 103.0542 11150.3 591 105.07 10206.8 541 107.0491 8013.4 425 121.0648 12019.2 637 122.0726 9990.3 529 123.0441 15821.2 839 131.0491 4865.8 258 132.057 6591.2 349 135.0443 5938.7 315 149.0596 18831.4 999 150.0675 6051.1 321 160.0517 11623.6 616 161.0597 6078.6 322 163.0392 9492.5 503 177.0548 10227 542 201.0217 5285.5 280 //