ACCESSION: EA011813
RECORD_TITLE: Ethofumesate-2-keto; LC-ESI-ITFT; MS2; 90%; R=30000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  66.0464 1 C5H6+ 66.0464 -0.02
  67.0542 1 C5H7+ 67.0542 0.05
  77.0386 1 C6H5+ 77.0386 -0.09
  79.0542 1 C6H7+ 79.0542 -0.08
  91.0542 1 C7H7+ 91.0542 -0.51
  93.0699 1 C7H9+ 93.0699 0.25
  94.0413 1 C6H6O+ 94.0413 0.15
  95.049 1 C6H7O+ 95.0491 -1.17
  103.0542 1 C8H7+ 103.0542 -0.36
  104.0621 1 C8H8+ 104.0621 0.08
  105.0447 1 C6H5N2+ 105.0447 -0.04
  105.0699 1 C8H9+ 105.0699 0.41
  107.0491 1 C7H7O+ 107.0491 -0.2
  121.0648 1 C8H9O+ 121.0648 0.15
  122.0726 1 C8H10O+ 122.0726 0.03
  123.044 1 C7H7O2+ 123.0441 -0.29
  131.0491 1 C9H7O+ 131.0491 -0.54
  132.0569 1 C9H8O+ 132.057 -0.35
  135.044 1 C8H7O2+ 135.0441 -0.34
  149.0597 1 C9H9O2+ 149.0597 0.23
  160.0521 1 C10H8O2+ 160.0519 1.18
  163.0389 1 C9H7O3+ 163.039 -0.37
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  66.0464 1736.2 149
  67.0542 1767.3 151
  77.0386 9455.6 812
  79.0542 10813.7 928
  91.0542 7179.5 616
  93.0699 4519.7 388
  94.0413 5891 505
  95.049 1296.6 111
  103.0542 11631 999
  104.0621 1348.7 115
  105.0447 2571.9 220
  105.0699 3946.7 338
  107.0491 9136.8 784
  121.0648 7202.5 618
  122.0726 6373.2 547
  123.044 9702.2 833
  131.0491 3745.2 321
  132.0569 7334 629
  135.044 4208.6 361
  149.0597 3370.9 289
  160.0521 2547.8 218
  163.0389 3821 328
