MassBank Record: EA011804



 Ethofumesate-2-keto; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA011804
RECORD_TITLE: Ethofumesate-2-keto; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) AC$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: splash10-004i-0930000000-dbdfe92788b4931e2ffc PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 91.0542 C7H7+ 1 91.0542 -0.29 105.0701 C8H9+ 1 105.0699 2.32 121.0649 C8H9O+ 1 121.0648 0.65 123.0443 C7H7O2+ 1 123.0441 1.82 133.0645 C9H9O+ 1 133.0648 -1.89 135.0436 C8H7O2+ 1 135.0441 -3.3 149.0598 C9H9O2+ 1 149.0597 0.36 150.0674 C9H10O2+ 1 150.0675 -0.87 160.0519 C10H8O2+ 1 160.0519 0.24 161.0597 C10H9O2+ 1 161.0597 -0.04 163.0387 C9H7O3+ 1 163.039 -1.6 177.0547 C10H9O3+ 1 177.0546 0.34 178.0625 C10H10O3+ 1 178.0624 0.42 179.0704 C10H11O3+ 1 179.0703 0.95 201.0216 C8H9O4S+ 1 201.0216 -0.03 229.0528 C10H13O4S+ 1 229.0529 -0.68 239.0368 C11H11O4S+ 1 239.0373 -1.87 257.0479 C11H13O5S+ 1 257.0478 0.46 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 91.0542 3317.1 9 105.0701 12212.1 35 121.0649 15112.5 43 123.0443 8811.8 25 133.0645 12729.9 36 135.0436 9468.8 27 149.0598 58803.5 168 150.0674 43619.8 125 160.0519 29156.5 83 161.0597 45847.2 131 163.0387 6908.7 19 177.0547 347976.3 999 178.0625 71045.5 203 179.0704 10448 29 201.0216 97714.8 280 229.0528 79665.6 228 239.0368 21681 62 257.0479 40197 115 //