MassBank Record: SM840003



 Ethofumesate; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: SM840003
RECORD_TITLE: Ethofumesate; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8400

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: C13H18O5S CH$EXACT_MASS: 286.08749 CH$SMILES: CCOC1Oc2ccc(OS(C)(=O)=O)cc2C1(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$LINK: CHEBI 83768 CH$LINK: KEGG C18829 CH$LINK: PUBCHEM CID:33360 CH$LINK: INCHIKEY IRCMYGHHKLLGHV-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 30816
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$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 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 11.089 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 276.0817 MS$FOCUSED_ION: PRECURSOR_M/Z 287.0948 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-00di-0900000000-725a33edc1b458d7feca PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0544 C4H7+ 1 55.0542 3.95 57.0701 C4H9+ 1 57.0699 4.48 71.0492 C4H7O+ 1 71.0491 1.52 77.0387 C6H5+ 1 77.0386 1.21 79.0542 C6H7+ 1 79.0542 0.24 81.0699 C6H9+ 1 81.0699 0.46 82.0652 C5H8N+ 1 82.0651 0.43 91.0542 C7H7+ 1 91.0542 0.25 93.0699 C7H9+ 1 93.0699 0.37 95.0491 C6H7O+ 1 95.0491 -0.21 95.073 C6H9N+ 1 95.073 0.78 103.0543 C8H7+ 1 103.0542 0.49 103.0573 C5H11S+ 1 103.0576 -3.12 105.0699 C8H9+ 1 105.0699 0.56 107.0492 C7H7O+ 1 107.0491 0.63 109.0647 C7H9O+ 1 109.0648 -0.42 115.0544 C9H7+ 1 115.0542 1.27 116.0619 C9H8+ 1 116.0621 -1.5 117.0698 C9H9+ 1 117.0699 -0.96 121.0648 C8H9O+ 1 121.0648 0.11 122.0682 C3H10N2O3+ 1 122.0686 -3.42 123.0443 C7H7O2+ 1 123.0441 1.99 123.0685 CH15O4S+ 1 123.0686 -0.76 130.0653 C3H14O3S+ 1 130.0658 -4.32 133.0648 C9H9O+ 1 133.0648 0.05 134.0683 C4H10N2O3+ 1 134.0686 -2.04 134.0727 C9H10O+ 1 134.0726 0.62 135.0718 C5H13NOS+ 1 135.0712 4.46 135.0805 C9H11O+ 1 135.0804 0.59 137.0597 C8H9O2+ 1 137.0597 -0.08 138.063 C3H10N2O4+ 1 138.0635 -3.48 139.0638 CH15O5S+ 1 139.0635 2.15 145.0649 C10H9O+ 1 145.0648 0.64 147.0437 C9H7O2+ 1 147.0441 -2.44 147.1044 C4H19O3S+ 1 147.1049 -3.7 149.0963 C10H13O+ 1 149.0961 1.31 150.0104 C11H2O+ 1 150.01 2.64 153.0698 C12H9+ 1 153.0699 -0.77 161.0597 C10H9O2+ 1 161.0597 0.03 162.063 C5H10N2O4+ 1 162.0635 -3 162.0682 C10H10O2+ 1 162.0675 4.01 163.0754 C10H11O2+ 1 163.0754 0.54 164.0261 C12H4O+ 1 164.0257 2.91 164.0789 C5H12N2O4+ 1 164.0792 -1.43 165.0339 C12H5O+ 1 165.0335 2.55 165.046 C5H11NO3S+ 1 165.0454 3.52 165.0816 C6H15NO2S+ 1 165.0818 -1.24 166.0419 C12H6O+ 1 166.0413 3.66 167.0855 C13H11+ 1 167.0855 0.14 168.0934 C13H12+ 1 168.0934 0.07 173.0709 C10H9N2O+ 2 173.0709 -0.45 178.0418 C13H6O+ 1 178.0413 2.88 179.0702 C10H11O3+ 1 179.0703 -0.42 181.0756 C12H9N2+ 1 181.076 -2.52 185.1195 C13H15N+ 1 185.1199 -2.24 241.0525 C11H13O4S+ 1 241.0529 -1.8 242.0562 C6H14N2O6S+ 1 242.0567 -2.04 243.0588 C13H11N2OS+ 1 243.0587 0.5 261.0695 C13H13N2O2S+ 1 261.0692 0.99 PK$NUM_PEAK: 59 PK$PEAK: m/z int. rel.int. 55.0544 12086 7 57.0701 4670.7 2 71.0492 14563.5 9 77.0387 4157.2 2 79.0542 6829.1 4 81.0699 16277.3 10 82.0652 3449.4 2 91.0542 43015.9 26 93.0699 53949.2 33 95.0491 10882.6 6 95.073 5557.1 3 103.0543 33879.4 20 103.0573 3922.2 2 105.0699 79016.3 48 107.0492 14172.5 8 109.0647 4610.9 2 115.0544 32273.8 19 116.0619 3985.2 2 117.0698 12222.3 7 121.0648 1612615.9 999 122.0682 170485.6 105 123.0443 3769.9 2 123.0685 19507 12 130.0653 6122 3 133.0648 117050.3 72 134.0683 6740.4 4 134.0727 38541.6 23 135.0718 3808.8 2 135.0805 18639.7 11 137.0597 117418.5 72 138.063 11456 7 139.0638 3901.6 2 145.0649 23685.5 14 147.0437 10203.2 6 147.1044 3222.3 1 149.0963 57804.4 35 150.0104 5525.8 3 153.0698 6766.7 4 161.0597 423418.6 262 162.063 17761.4 11 162.0682 92800.3 57 163.0754 112280.6 69 164.0261 55587.2 34 164.0789 12970.9 8 165.0339 17591.4 10 165.046 3554.1 2 165.0816 19722.7 12 166.0419 33098.2 20 167.0855 3929.2 2 168.0934 20208.7 12 173.0709 26422.1 16 178.0418 49212.4 30 179.0702 58952.1 36 181.0756 13382.3 8 185.1195 5476.1 3 241.0525 3595.6 2 242.0562 4229.7 2 243.0588 32766.6 20 261.0695 69606.1 43 //