MassBank Record: EA011703



 Ethofumesate; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA011703
RECORD_TITLE: Ethofumesate; LC-ESI-ITFT; MS2; CE: 30%; 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 117

CH$NAME: Ethofumesate CH$NAME: (2-ethoxy-3,3-dimethyl-2H-1-benzofuran-5-yl) methanesulfonate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C13H18O5S1 CH$EXACT_MASS: 286.0869 CH$SMILES: S(=O)(=O)(C)O-c(ccc1O2)cc1C(C2OCC)(C)C CH$IUPAC: InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3 CH$LINK: CAS 26225-79-6 CH$LINK: PUBCHEM CID:33360 CH$LINK: INCHIKEY IRCMYGHHKLLGHV-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 30816
AC$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 30 % (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$CHROMATOGRAPHY: RETENTION_TIME 10.0 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 309.0774 MS$FOCUSED_ION: PRECURSOR_M/Z 287.0948 MS$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$SPLASH: splash10-00di-0920000000-6c521fc717b55ff13510 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 71.0493 C4H7O+ 1 71.0491 1.67 77.0384 C6H5+ 1 77.0386 -2.42 81.0006 CH5O2S+ 1 81.0005 1.89 91.0542 C7H7+ 1 91.0542 0.15 93.07 C7H9+ 1 93.0699 1.65 103.0546 C8H7+ 1 103.0542 3.23 121.065 C8H9O+ 1 121.0648 1.56 133.065 C9H9O+ 1 133.0648 1.42 135.0808 C9H11O+ 1 135.0804 2.95 137.06 C8H9O2+ 1 137.0597 2.36 145.0651 C10H9O+ 1 145.0648 1.85 147.0443 C9H7O2+ 1 147.0441 1.39 149.0963 C10H13O+ 1 149.0961 1.6 161.0599 C10H9O2+ 1 161.0597 1.39 162.0677 C10H10O2+ 1 162.0675 1.23 163.0756 C10H11O2+ 1 163.0754 1.74 179.0704 C10H11O3+ 1 179.0703 1 180.0787 C10H12O3+ 1 180.0781 3.52 189.0908 C12H13O2+ 1 189.091 -0.98 213.0581 C10H13O3S+ 1 213.058 0.46 241.0532 C11H13O4S+ 1 241.0529 1.18 259.0637 C11H15O5S+ 1 259.0635 0.73 287.0942 C13H19O5S+ 1 287.0948 -2.06 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 71.0493 5940.2 3 77.0384 5388 3 81.0006 6083.5 3 91.0542 11053 6 93.07 31393.9 19 103.0546 9922.7 6 121.065 1608030.7 999 133.065 28069.4 17 135.0808 5592.5 3 137.06 45539.9 28 145.0651 18416.8 11 147.0443 6135.6 3 149.0963 79488.1 49 161.0599 424842.4 263 162.0677 81751.9 50 163.0756 91636.6 56 179.0704 139542.9 86 180.0787 20684.8 12 189.0908 7141.7 4 213.0581 13189.9 8 241.0532 303139.2 188 259.0637 474578.2 294 287.0942 10125.2 6 //