ACCESSION: MSBNK-Eawag-EA011810
RECORD_TITLE: Ethofumesate-2-keto; LC-ESI-ITFT; MS2; CE: 45%; 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 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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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 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$SPLASH: splash10-004i-0930000000-73980405f5997c24825b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  105.0699 C8H9+ 1 105.0699 -0.06
  121.0648 C8H9O+ 1 121.0648 0.07
  123.0441 C7H7O2+ 1 123.0441 0.11
  133.0645 C9H9O+ 1 133.0648 -2.26
  135.0444 C8H7O2+ 1 135.0441 2.7
  149.0597 C9H9O2+ 1 149.0597 -0.24
  150.0674 C9H10O2+ 1 150.0675 -0.67
  159.0443 C10H7O2+ 1 159.0441 1.22
  160.0518 C10H8O2+ 1 160.0519 -0.76
  161.0596 C10H9O2+ 1 161.0597 -0.6
  177.0545 C10H9O3+ 1 177.0546 -0.74
  178.0624 C10H10O3+ 1 178.0624 -0.54
  179.0701 C10H11O3+ 1 179.0703 -1.18
  201.0215 C8H9O4S+ 1 201.0216 -0.68
  229.0529 C10H13O4S+ 1 229.0529 -0.16
  239.0371 C11H11O4S+ 1 239.0373 -0.7
  257.0477 C11H13O5S+ 1 257.0478 -0.59
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  105.0699 4680.6 35
  121.0648 5706.2 42
  123.0441 4300.8 32
  133.0645 4149 31
  135.0444 2206.4 16
  149.0597 26377.8 197
  150.0674 14124.5 105
  159.0443 2474.9 18
  160.0518 12444.1 93
  161.0596 18481 138
  177.0545 133325.4 999
  178.0624 31347.5 234
  179.0701 4132.4 30
  201.0215 39734.7 297
  229.0529 29026.9 217
  239.0371 8761.5 65
  257.0477 13422.1 100
//