ACCESSION: MSBNK-Eawag-EA011801
RECORD_TITLE: Ethofumesate-2-keto; LC-ESI-ITFT; MS2; CE: 35%; R=7500; [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 118

CH$NAME: Ethofumesate-2-keto
CH$NAME: 3,3-Dimethyl-2-oxo-2,3-dihydrobenzofurane-5-yl methane sulfonate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₂O₅S
CH$EXACT_MASS: 256.0405
CH$SMILES: CS(=O)(=O)Oc1cc2c(cc1)OC(=O)C2(C)C
CH$IUPAC: InChI=1S/C11H12O5S/c1-11(2)8-6-7(16-17(3,13)14)4-5-9(8)15-10(11)12/h4-6H,1-3H3
CH$LINK: PUBCHEM CID:590774
CH$LINK: INCHIKEY CXWYCAYNZXSHTF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 513569
CH$LINK: COMPTOX DTXSID90343594

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$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 6.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 297.0411
MS$FOCUSED_ION: PRECURSOR_M/Z 257.0478
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$SPLASH: splash10-004i-0910000000-a4d08097269054c1af4d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  105.0703 C8H9+ 1 105.0699 4.31
  133.0648 C9H9O+ 1 133.0648 0.29
  149.0599 C9H9O2+ 1 149.0597 1.37
  159.0443 C10H7O2+ 1 159.0441 1.53
  160.0522 C10H8O2+ 1 160.0519 2.12
  161.0599 C10H9O2+ 1 161.0597 1.33
  177.0549 C10H9O3+ 1 177.0546 1.47
  178.0626 C10H10O3+ 1 178.0624 0.64
  179.0704 C10H11O3+ 1 179.0703 1
  201.0217 C8H9O4S+ 1 201.0216 0.27
  229.053 C10H13O4S+ 1 229.0529 0.54
  239.0372 C11H11O4S+ 1 239.0373 -0.32
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  105.0703 3571.3 2
  133.0648 8120.8 6
  149.0599 32046.7 25
  159.0443 23626.7 18
  160.0522 7311.9 5
  161.0599 53031 41
  177.0549 1278610.1 999
  178.0626 182727.7 142
  179.0704 14116.9 11
  201.0217 5843.7 4
  229.053 222390.7 173
  239.0372 54773.8 42
//