ACCESSION: MSBNK-Eawag-EA011814
RECORD_TITLE: Ethofumesate-2-keto; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [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 30000
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$SPLASH: splash10-004i-0910000000-68c265fdfb6f6f317b4c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  149.0598 C9H9O2+ 1 149.0597 0.63
  159.0439 C10H7O2+ 1 159.0441 -0.92
  161.0596 C10H9O2+ 1 161.0597 -0.47
  177.0546 C10H9O3+ 1 177.0546 -0.29
  178.0623 C10H10O3+ 1 178.0624 -0.65
  229.0527 C10H13O4S+ 1 229.0529 -0.94
  239.0371 C11H11O4S+ 1 239.0373 -0.53
  257.0491 C11H13O5S+ 1 257.0478 4.78
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  149.0598 2314 12
  159.0439 2503.3 13
  161.0596 5865.2 30
  177.0546 191333.7 999
  178.0623 23245.3 121
  229.0527 27437 143
  239.0371 5095.3 26
  257.0491 1478 7
//