MassBank Record: EA011806



 Ethofumesate-2-keto; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA011806
RECORD_TITLE: Ethofumesate-2-keto; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) AC$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: splash10-00fr-2900000000-3bac9798f032f98734e5 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 77.0387 C6H5+ 1 77.0386 1.86 78.9851 CH3O2S+ 1 78.9848 3.33 79.0542 C6H7+ 1 79.0542 0.3 91.0542 C7H7+ 1 91.0542 -0.84 93.0699 C7H9+ 1 93.0699 -0.07 94.0413 C6H6O+ 1 94.0413 -0.17 103.0542 C8H7+ 1 103.0542 0.23 105.045 C6H5N2+ 1 105.0447 2.72 105.0699 C8H9+ 1 105.0699 0.13 107.0491 C7H7O+ 1 107.0491 -0.48 115.0542 C9H7+ 1 115.0542 -0.32 121.0648 C8H9O+ 1 121.0648 0.32 122.0726 C8H10O+ 1 122.0726 -0.22 123.044 C7H7O2+ 1 123.0441 -0.05 131.049 C9H7O+ 1 131.0491 -0.77 132.0569 C9H8O+ 1 132.057 -0.65 133.0649 C9H9O+ 1 133.0648 0.67 135.044 C8H7O2+ 1 135.0441 -0.56 149.0598 C9H9O2+ 1 149.0597 0.3 150.0671 C9H10O2+ 1 150.0675 -2.74 160.0518 C10H8O2+ 1 160.0519 -0.44 161.0596 C10H9O2+ 1 161.0597 -0.91 163.0389 C9H7O3+ 1 163.039 -0.56 177.0544 C10H9O3+ 1 177.0546 -1.47 201.0217 C8H9O4S+ 1 201.0216 0.37 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 77.0387 12430.1 288 78.9851 3467.3 80 79.0542 26298.6 610 91.0542 15740 365 93.0699 15581.5 361 94.0413 17793.8 413 103.0542 31107.9 722 105.045 5050.9 117 105.0699 21003.6 487 107.0491 18589.4 431 115.0542 10158.3 235 121.0648 32936.7 764 122.0726 24436.9 567 123.044 39108.2 907 131.049 13913.8 322 132.0569 21041.9 488 133.0649 7297.7 169 135.044 20768.7 482 149.0598 43038.2 999 150.0671 16327.6 378 160.0518 23715.3 550 161.0596 6673.2 154 163.0389 18817.2 436 177.0544 26214.7 608 201.0217 15045.5 349 //