ACCESSION: MSBNK-CASMI_2016-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, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
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$LINK: CHEMSPIDER 30816
CH$LINK: COMPTOX DTXSID8034580

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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
//