ACCESSION: EA011805
RECORD_TITLE: Ethofumesate-2-keto; LC-ESI-ITFT; MS2; 60%; R=7500; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  77.0385 1 C6H5+ 77.0386 -1.25
  79.0543 1 C6H7+ 79.0542 0.8
  91.0542 1 C7H7+ 91.0542 0.26
  93.0698 1 C7H9+ 93.0699 -0.39
  94.0412 1 C6H6O+ 94.0413 -0.92
  103.0543 1 C8H7+ 103.0542 1.1
  105.0698 1 C8H9+ 105.0699 -0.44
  107.0491 1 C7H7O+ 107.0491 -0.48
  108.0566 1 C7H8O+ 108.057 -3.57
  115.0539 1 C9H7+ 115.0542 -3.1
  121.0647 1 C8H9O+ 121.0648 -0.75
  122.0726 1 C8H10O+ 122.0726 -0.3
  123.044 1 C7H7O2+ 123.0441 -0.21
  131.0494 1 C9H7O+ 131.0491 1.75
  132.057 1 C9H8O+ 132.057 0.1
  133.0648 1 C9H9O+ 133.0648 0.14
  135.0438 1 C8H7O2+ 135.0441 -1.82
  149.0597 1 C9H9O2+ 149.0597 -0.17
  150.0675 1 C9H10O2+ 150.0675 -0.21
  159.0443 1 C10H7O2+ 159.0441 1.28
  160.0518 1 C10H8O2+ 160.0519 -0.51
  161.0597 1 C10H9O2+ 161.0597 -0.04
  163.039 1 C9H7O3+ 163.039 -0.06
  177.0547 1 C10H9O3+ 177.0546 0.22
  178.0623 1 C10H10O3+ 178.0624 -0.71
  179.0705 1 C10H11O3+ 179.0703 1.23
  201.0216 1 C8H9O4S+ 201.0216 -0.18
  229.0531 1 C10H13O4S+ 229.0529 0.85
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  77.0385 5138.5 35
  79.0543 5699.6 39
  91.0542 6292.1 43
  93.0698 11715 81
  94.0412 6669.7 46
  103.0543 16723.4 116
  105.0698 25313.3 176
  107.0491 11207.4 78
  108.0566 3053.7 21
  115.0539 4901.1 34
  121.0647 39877.6 277
  122.0726 12307.6 85
  123.044 37021.5 257
  131.0494 7845.7 54
  132.057 13203.3 91
  133.0648 12096.1 84
  135.0438 16959 118
  149.0597 82784.3 576
  150.0675 41949.1 292
  159.0443 9342.5 65
  160.0518 47253.7 329
  161.0597 25689.9 178
  163.039 20882.8 145
  177.0547 143405 999
  178.0623 25961.5 180
  179.0705 6472.4 45
  201.0216 69201.7 482
  229.0531 8708.6 60
