MassBank Record: EA011709



 Ethofumesate; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA011709
RECORD_TITLE: Ethofumesate; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [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$MASS_SPECTROMETRY: RESOLUTION 15000 AC$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$SPLASH: splash10-00di-0920000000-6085c3be7870c11b06eb PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 71.0492 C4H7O+ 1 71.0491 0.97 77.0385 C6H5+ 1 77.0386 -0.6 81.0005 CH5O2S+ 1 81.0005 -0.08 91.0543 C7H7+ 1 91.0542 0.81 93.0699 C7H9+ 1 93.0699 0.36 103.0544 C8H7+ 1 103.0542 2.07 121.0649 C8H9O+ 1 121.0648 1.15 133.0648 C9H9O+ 1 133.0648 0.37 135.0804 C9H11O+ 1 135.0804 -0.31 137.0598 C8H9O2+ 1 137.0597 0.39 145.0648 C10H9O+ 1 145.0648 0.06 147.0444 C9H7O2+ 1 147.0441 2.2 149.0962 C10H13O+ 1 149.0961 0.73 161.0599 C10H9O2+ 1 161.0597 1.27 162.0676 C10H10O2+ 1 162.0675 0.55 163.0755 C10H11O2+ 1 163.0754 0.7 165.091 C10H13O2+ 1 165.091 -0.04 173.071 C10H9N2O+ 2 173.0709 0.58 179.0704 C10H11O3+ 1 179.0703 0.55 180.0782 C10H12O3+ 1 180.0781 0.63 189.0908 C12H13O2+ 1 189.091 -1.2 190.0985 C12H14O2+ 1 190.0988 -1.64 213.058 C10H13O3S+ 1 213.058 0.04 241.053 C11H13O4S+ 1 241.0529 0.47 259.0636 C11H15O5S+ 1 259.0635 0.46 287.0943 C13H19O5S+ 1 287.0948 -1.75 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 71.0492 5579.3 3 77.0385 3883.7 2 81.0005 4831.1 3 91.0543 6558.1 4 93.0699 34115.2 22 103.0544 8369.5 5 121.0649 1509771.1 999 133.0648 22453.3 14 135.0804 8464.4 5 137.0598 43918.7 29 145.0648 15522.9 10 147.0444 5658.6 3 149.0962 75485.4 49 161.0599 404627.1 267 162.0676 70448 46 163.0755 92463.3 61 165.091 3137.3 2 173.071 15903.3 10 179.0704 132063.7 87 180.0782 24992.7 16 189.0908 4367.6 2 190.0985 3017.3 1 213.058 12458 8 241.053 287524.6 190 259.0636 464978.3 307 287.0943 10620.4 7 //