MassBank Record: EA011711



 Ethofumesate; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA011711
RECORD_TITLE: Ethofumesate; LC-ESI-ITFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-0229-0900000000-1e1da4d5536b21543762 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0178 C3H3O+ 1 55.0178 -0.93 62.9898 CH3OS+ 1 62.9899 -1.46 71.0491 C4H7O+ 1 71.0491 -0.3 77.0385 C6H5+ 1 77.0386 -0.73 79.0542 C6H7+ 1 79.0542 -0.21 81.0005 CH5O2S+ 1 81.0005 0.66 81.0699 C6H9+ 1 81.0699 -0.33 91.0542 C7H7+ 1 91.0542 -0.07 93.0699 C7H9+ 1 93.0699 0.36 95.0492 C6H7O+ 1 95.0491 0.2 103.0542 C8H7+ 1 103.0542 0.03 105.0699 C8H9+ 1 105.0699 0.32 106.0777 C8H10+ 1 106.0777 0.45 107.0491 C7H7O+ 1 107.0491 0.08 109.0284 C6H5O2+ 1 109.0284 -0.24 109.0648 C7H9O+ 1 109.0648 -0.1 115.0542 C9H7+ 1 115.0542 0.2 116.0626 C9H8+ 1 116.0621 4.64 117.0699 C9H9+ 1 117.0699 0.28 119.0492 C8H7O+ 1 119.0491 0.75 121.0649 C8H9O+ 1 121.0648 0.57 123.0441 C7H7O2+ 1 123.0441 0.2 133.0649 C9H9O+ 1 133.0648 0.44 134.0726 C9H10O+ 1 134.0726 -0.05 135.0805 C9H11O+ 1 135.0804 0.21 137.0597 C8H9O2+ 1 137.0597 0.25 138.0677 C8H10O2+ 1 138.0675 1.3 143.0492 C10H7O+ 1 143.0491 0.27 144.057 C10H8O+ 1 144.057 0.51 145.0649 C10H9O+ 1 145.0648 0.47 147.0442 C9H7O2+ 1 147.0441 0.64 149.096 C10H13O+ 1 149.0961 -0.35 155.0606 C10H7N2+ 2 155.0604 1.13 160.0516 C10H8O2+ 1 160.0519 -1.88 161.0598 C10H9O2+ 1 161.0597 0.65 162.0676 C10H10O2+ 1 162.0675 0.12 163.0754 C10H11O2+ 1 163.0754 0.15 173.071 C10H9N2O+ 2 173.0709 0.35 179.0702 C10H11O3+ 1 179.0703 -0.12 185.026 C8H9O3S+ 1 185.0267 -3.79 213.0578 C10H13O3S+ 1 213.058 -0.85 PK$NUM_PEAK: 41 PK$PEAK: m/z int. rel.int. 55.0178 5563.3 7 62.9898 2551.3 3 71.0491 5701.5 7 77.0385 12631.5 17 79.0542 11257.8 15 81.0005 10208.3 13 81.0699 12078.2 16 91.0542 51276.2 69 93.0699 67326.3 91 95.0492 5952 8 103.0542 47222.1 63 105.0699 151526 204 106.0777 3393.2 4 107.0491 22219.1 30 109.0284 14300.8 19 109.0648 17480 23 115.0542 48050.1 64 116.0626 4511.6 6 117.0699 29696.3 40 119.0492 10535.6 14 121.0649 738594.2 999 123.0441 16533.9 22 133.0649 265872.5 359 134.0726 80579.4 108 135.0805 36188.2 48 137.0597 195570.3 264 138.0677 6675.1 9 143.0492 13058.1 17 144.057 2146.8 2 145.0649 50819.6 68 147.0442 13389.8 18 149.096 16263.1 21 155.0606 4828.4 6 160.0516 2916.5 3 161.0598 400666.7 541 162.0676 159784.1 216 163.0754 57304.5 77 173.071 101367.3 137 179.0702 25493.7 34 185.026 4032.1 5 213.0578 4494.1 6 //