MassBank Record: EA011805



 Ethofumesate-2-keto; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA011805
RECORD_TITLE: Ethofumesate-2-keto; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) AC$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: splash10-0fb9-0910000000-6c8f02e1cabc5164c996 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 77.0385 C6H5+ 1 77.0386 -1.25 79.0543 C6H7+ 1 79.0542 0.8 91.0542 C7H7+ 1 91.0542 0.26 93.0698 C7H9+ 1 93.0699 -0.39 94.0412 C6H6O+ 1 94.0413 -0.92 103.0543 C8H7+ 1 103.0542 1.1 105.0698 C8H9+ 1 105.0699 -0.44 107.0491 C7H7O+ 1 107.0491 -0.48 108.0566 C7H8O+ 1 108.057 -3.57 115.0539 C9H7+ 1 115.0542 -3.1 121.0647 C8H9O+ 1 121.0648 -0.75 122.0726 C8H10O+ 1 122.0726 -0.3 123.044 C7H7O2+ 1 123.0441 -0.21 131.0494 C9H7O+ 1 131.0491 1.75 132.057 C9H8O+ 1 132.057 0.1 133.0648 C9H9O+ 1 133.0648 0.14 135.0438 C8H7O2+ 1 135.0441 -1.82 149.0597 C9H9O2+ 1 149.0597 -0.17 150.0675 C9H10O2+ 1 150.0675 -0.21 159.0443 C10H7O2+ 1 159.0441 1.28 160.0518 C10H8O2+ 1 160.0519 -0.51 161.0597 C10H9O2+ 1 161.0597 -0.04 163.039 C9H7O3+ 1 163.039 -0.06 177.0547 C10H9O3+ 1 177.0546 0.22 178.0623 C10H10O3+ 1 178.0624 -0.71 179.0705 C10H11O3+ 1 179.0703 1.23 201.0216 C8H9O4S+ 1 201.0216 -0.18 229.0531 C10H13O4S+ 1 229.0529 0.85 PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 77.0385 5138.5 35 79.0543 5699.6 39 91.0542 6292.1 43 93.0698 11715 81 94.0412 6669.7 46 103.0543 16723.4 116 105.0698 25313.3 176 107.0491 11207.4 78 108.0566 3053.7 21 115.0539 4901.1 34 121.0647 39877.6 277 122.0726 12307.6 85 123.044 37021.5 257 131.0494 7845.7 54 132.057 13203.3 91 133.0648 12096.1 84 135.0438 16959 118 149.0597 82784.3 576 150.0675 41949.1 292 159.0443 9342.5 65 160.0518 47253.7 329 161.0597 25689.9 178 163.039 20882.8 145 177.0547 143405 999 178.0623 25961.5 180 179.0705 6472.4 45 201.0216 69201.7 482 229.0531 8708.6 60 //