ACCESSION: EA011705
RECORD_TITLE: Ethofumesate; LC-ESI-ITFT; MS2; 60%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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$MASS_SPECTROMETRY: RESOLUTION 7500
AC$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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  53.0384 1 C4H5+ 53.0386 -3.52
  77.0384 1 C6H5+ 77.0386 -2.42
  79.0543 1 C6H7+ 79.0542 1.05
  81.0006 1 CH5O2S+ 81.0005 1.89
  81.07 1 C6H9+ 81.0699 1.89
  91.0542 1 C7H7+ 91.0542 -0.07
  93.07 1 C7H9+ 93.0699 0.79
  95.0494 1 C6H7O+ 95.0491 2.83
  103.0542 1 C8H7+ 103.0542 -0.06
  105.0699 1 C8H9+ 105.0699 0.03
  107.0493 1 C7H7O+ 107.0491 1.39
  107.0852 1 C8H11+ 107.0855 -3.43
  109.0284 1 C6H5O2+ 109.0284 0.13
  109.0647 1 C7H9O+ 109.0648 -0.65
  115.0542 1 C9H7+ 115.0542 -0.23
  117.0699 1 C9H9+ 117.0699 -0.14
  119.0493 1 C8H7O+ 119.0491 1.17
  121.0648 1 C8H9O+ 121.0648 -0.01
  123.044 1 C7H7O2+ 123.0441 -0.62
  133.0648 1 C9H9O+ 133.0648 0.14
  134.0726 1 C9H10O+ 134.0726 0.03
  135.0805 1 C9H11O+ 135.0804 0.21
  137.0597 1 C8H9O2+ 137.0597 -0.26
  143.049 1 C10H7O+ 143.0491 -0.85
  145.0648 1 C10H9O+ 145.0648 -0.01
  147.0442 1 C9H7O2+ 147.0441 1.25
  149.0962 1 C10H13O+ 149.0961 0.59
  155.0606 1 C10H7N2+ 155.0604 1.58
  161.0597 1 C10H9O2+ 161.0597 -0.04
  162.0675 1 C10H10O2+ 162.0675 -0.19
  163.0753 1 C10H11O2+ 163.0754 -0.16
  173.0709 1 C10H9N2O+ 173.0709 -0.34
  179.0703 1 C10H11O3+ 179.0703 0.22
  185.0268 1 C8H9O3S+ 185.0267 0.75
  213.057 1 C10H13O3S+ 213.058 -4.65
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  53.0384 4379.4 5
  77.0384 13826.6 16
  79.0543 13106.2 15
  81.0006 10198 12
  81.07 15503.7 18
  91.0542 59647.4 72
  93.07 68309.3 83
  95.0494 8598.6 10
  103.0542 52449.1 64
  105.0699 181439.8 221
  107.0493 23752.7 28
  107.0852 3792.4 4
  109.0284 15953.4 19
  109.0647 20528.1 25
  115.0542 64762.9 79
  117.0699 35513.2 43
  119.0493 12310.4 15
  121.0648 818601.9 999
  123.044 9748.6 11
  133.0648 318726.6 388
  134.0726 89023.5 108
  135.0805 42642.3 52
  137.0597 225264.7 274
  143.049 20722.4 25
  145.0648 63323.8 77
  147.0442 16422.5 20
  149.0962 22929 27
  155.0606 5955.9 7
  161.0597 465927.4 568
  162.0675 186493 227
  163.0753 55291.3 67
  173.0709 116314.5 141
  179.0703 33389.2 40
  185.0268 9633.8 11
  213.057 4121 5
