ACCESSION: MSBNK-Eawag-EA011804
RECORD_TITLE: Ethofumesate-2-keto; LC-ESI-ITFT; MS2; CE: 45%; 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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-004i-0930000000-dbdfe92788b4931e2ffc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0542 C7H7+ 1 91.0542 -0.29
  105.0701 C8H9+ 1 105.0699 2.32
  121.0649 C8H9O+ 1 121.0648 0.65
  123.0443 C7H7O2+ 1 123.0441 1.82
  133.0645 C9H9O+ 1 133.0648 -1.89
  135.0436 C8H7O2+ 1 135.0441 -3.3
  149.0598 C9H9O2+ 1 149.0597 0.36
  150.0674 C9H10O2+ 1 150.0675 -0.87
  160.0519 C10H8O2+ 1 160.0519 0.24
  161.0597 C10H9O2+ 1 161.0597 -0.04
  163.0387 C9H7O3+ 1 163.039 -1.6
  177.0547 C10H9O3+ 1 177.0546 0.34
  178.0625 C10H10O3+ 1 178.0624 0.42
  179.0704 C10H11O3+ 1 179.0703 0.95
  201.0216 C8H9O4S+ 1 201.0216 -0.03
  229.0528 C10H13O4S+ 1 229.0529 -0.68
  239.0368 C11H11O4S+ 1 239.0373 -1.87
  257.0479 C11H13O5S+ 1 257.0478 0.46
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  91.0542 3317.1 9
  105.0701 12212.1 35
  121.0649 15112.5 43
  123.0443 8811.8 25
  133.0645 12729.9 36
  135.0436 9468.8 27
  149.0598 58803.5 168
  150.0674 43619.8 125
  160.0519 29156.5 83
  161.0597 45847.2 131
  163.0387 6908.7 19
  177.0547 347976.3 999
  178.0625 71045.5 203
  179.0704 10448 29
  201.0216 97714.8 280
  229.0528 79665.6 228
  239.0368 21681 62
  257.0479 40197 115
//