MassBank Record: EA011710



 Ethofumesate; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA011710
RECORD_TITLE: Ethofumesate; LC-ESI-ITFT; MS2; CE: 45%; 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 45 % (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$SPLASH: splash10-0229-0900000000-e88b0a6bfef0da8a58dc PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 71.0491 C4H7O+ 1 71.0491 -0.16 77.0383 C6H5+ 1 77.0386 -3.72 81.0005 CH5O2S+ 1 81.0005 0.66 91.0542 C7H7+ 1 91.0542 0.04 93.0699 C7H9+ 1 93.0699 0.36 95.0488 C6H7O+ 1 95.0491 -3.49 103.0543 C8H7+ 1 103.0542 0.32 105.0699 C8H9+ 1 105.0699 0.22 107.0491 C7H7O+ 1 107.0491 -0.2 109.0283 C6H5O2+ 1 109.0284 -0.6 109.0649 C7H9O+ 1 109.0648 0.81 115.0543 C9H7+ 1 115.0542 0.55 117.0698 C9H9+ 1 117.0699 -0.83 121.0649 C8H9O+ 1 121.0648 0.73 123.0439 C7H7O2+ 1 123.0441 -1.67 133.0648 C9H9O+ 1 133.0648 0.07 134.0726 C9H10O+ 1 134.0726 -0.2 135.0805 C9H11O+ 1 135.0804 0.43 137.0597 C8H9O2+ 1 137.0597 0.18 138.0682 C8H10O2+ 1 138.0675 4.85 143.0491 C10H7O+ 1 143.0491 -0.5 145.0649 C10H9O+ 1 145.0648 0.68 147.0443 C9H7O2+ 1 147.0441 1.46 149.0961 C10H13O+ 1 149.0961 -0.08 161.0598 C10H9O2+ 1 161.0597 0.77 162.0676 C10H10O2+ 1 162.0675 0.12 163.0754 C10H11O2+ 1 163.0754 0.15 165.0906 C10H13O2+ 1 165.091 -2.34 173.071 C10H9N2O+ 2 173.0709 0.41 179.0703 C10H11O3+ 1 179.0703 0.11 180.0782 C10H12O3+ 1 180.0781 0.41 185.0266 C8H9O3S+ 1 185.0267 -0.71 189.0911 C12H13O2+ 1 189.091 0.71 213.058 C10H13O3S+ 1 213.058 -0.01 241.0528 C11H13O4S+ 1 241.0529 -0.52 259.0639 C11H15O5S+ 1 259.0635 1.81 PK$NUM_PEAK: 36 PK$PEAK: m/z int. rel.int. 71.0491 4795.3 4 77.0383 4750.7 4 81.0005 12791.3 10 91.0542 16313.3 13 93.0699 29827.2 25 95.0488 3655.9 3 103.0543 7114.2 6 105.0699 24359.3 20 107.0491 5980.4 5 109.0283 6472.2 5 109.0649 8554.7 7 115.0543 10706.4 9 117.0698 6023.4 5 121.0649 1164460.7 999 123.0439 3705.3 3 133.0648 126533.4 108 134.0726 18682.3 16 135.0805 19919.4 17 137.0597 189658.8 162 138.0682 4167.3 3 143.0491 3413.9 2 145.0649 36321.9 31 147.0443 10456 8 149.0961 48878.4 41 161.0598 720790.8 618 162.0676 195936.3 168 163.0754 84468.7 72 165.0906 3009.3 2 173.071 99981.4 85 179.0703 136407.1 117 180.0782 11631.6 9 185.0266 3844.6 3 189.0911 3881.1 3 213.058 19875.1 17 241.0528 41125 35 259.0639 19803.5 16 //