ACCESSION: EA011812
RECORD_TITLE: Ethofumesate-2-keto; LC-ESI-ITFT; MS2; 75%; R=15000; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2011 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
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  77.0386 1 C6H5+ 77.0386 -0.22
  78.985 1 CH3O2S+ 78.9848 2.19
  79.0543 1 C6H7+ 79.0542 0.67
  91.0543 1 C7H7+ 91.0542 0.7
  93.0698 1 C7H9+ 93.0699 -0.93
  94.0413 1 C6H6O+ 94.0413 -0.39
  103.0542 1 C8H7+ 103.0542 -0.26
  105.07 1 C8H9+ 105.0699 0.7
  107.0491 1 C7H7O+ 107.0491 -0.2
  121.0648 1 C8H9O+ 121.0648 -0.09
  122.0726 1 C8H10O+ 122.0726 -0.13
  123.0441 1 C7H7O2+ 123.0441 0.6
  131.0491 1 C9H7O+ 131.0491 -0.01
  132.057 1 C9H8O+ 132.057 0.41
  135.0443 1 C8H7O2+ 135.0441 1.44
  149.0596 1 C9H9O2+ 149.0597 -0.78
  150.0675 1 C9H10O2+ 150.0675 -0.47
  160.0517 1 C10H8O2+ 160.0519 -1.01
  161.0597 1 C10H9O2+ 161.0597 -0.1
  163.0392 1 C9H7O3+ 163.039 1.16
  177.0548 1 C10H9O3+ 177.0546 0.79
  201.0217 1 C8H9O4S+ 201.0216 0.72
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  77.0386 5664 300
  78.985 2993.8 158
  79.0543 7309.8 387
  91.0543 7420.8 393
  93.0698 7194.5 381
  94.0413 5730.1 303
  103.0542 11150.3 591
  105.07 10206.8 541
  107.0491 8013.4 425
  121.0648 12019.2 637
  122.0726 9990.3 529
  123.0441 15821.2 839
  131.0491 4865.8 258
  132.057 6591.2 349
  135.0443 5938.7 315
  149.0596 18831.4 999
  150.0675 6051.1 321
  160.0517 11623.6 616
  161.0597 6078.6 322
  163.0392 9492.5 503
  177.0548 10227 542
  201.0217 5285.5 280
