MassBank Record: EA011813



 Ethofumesate-2-keto; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA011813
RECORD_TITLE: Ethofumesate-2-keto; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 30000 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: splash10-00fu-4900000000-304fea27c87ca9a65162 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 66.0464 C5H6+ 1 66.0464 -0.02 67.0542 C5H7+ 1 67.0542 0.05 77.0386 C6H5+ 1 77.0386 -0.09 79.0542 C6H7+ 1 79.0542 -0.08 91.0542 C7H7+ 1 91.0542 -0.51 93.0699 C7H9+ 1 93.0699 0.25 94.0413 C6H6O+ 1 94.0413 0.15 95.049 C6H7O+ 1 95.0491 -1.17 103.0542 C8H7+ 1 103.0542 -0.36 104.0621 C8H8+ 1 104.0621 0.08 105.0447 C6H5N2+ 1 105.0447 -0.04 105.0699 C8H9+ 1 105.0699 0.41 107.0491 C7H7O+ 1 107.0491 -0.2 121.0648 C8H9O+ 1 121.0648 0.15 122.0726 C8H10O+ 1 122.0726 0.03 123.044 C7H7O2+ 1 123.0441 -0.29 131.0491 C9H7O+ 1 131.0491 -0.54 132.0569 C9H8O+ 1 132.057 -0.35 135.044 C8H7O2+ 1 135.0441 -0.34 149.0597 C9H9O2+ 1 149.0597 0.23 160.0521 C10H8O2+ 1 160.0519 1.18 163.0389 C9H7O3+ 1 163.039 -0.37 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 66.0464 1736.2 149 67.0542 1767.3 151 77.0386 9455.6 812 79.0542 10813.7 928 91.0542 7179.5 616 93.0699 4519.7 388 94.0413 5891 505 95.049 1296.6 111 103.0542 11631 999 104.0621 1348.7 115 105.0447 2571.9 220 105.0699 3946.7 338 107.0491 9136.8 784 121.0648 7202.5 618 122.0726 6373.2 547 123.044 9702.2 833 131.0491 3745.2 321 132.0569 7334 629 135.044 4208.6 361 149.0597 3370.9 289 160.0521 2547.8 218 163.0389 3821 328 //