ACCESSION: EA011810
RECORD_TITLE: Ethofumesate-2-keto; LC-ESI-ITFT; MS2; 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$ANNOTATION: m/z num {formula mass error(ppm)}
  105.0699 1 C8H9+ 105.0699 -0.06
  121.0648 1 C8H9O+ 121.0648 0.07
  123.0441 1 C7H7O2+ 123.0441 0.11
  133.0645 1 C9H9O+ 133.0648 -2.26
  135.0444 1 C8H7O2+ 135.0441 2.7
  149.0597 1 C9H9O2+ 149.0597 -0.24
  150.0674 1 C9H10O2+ 150.0675 -0.67
  159.0443 1 C10H7O2+ 159.0441 1.22
  160.0518 1 C10H8O2+ 160.0519 -0.76
  161.0596 1 C10H9O2+ 161.0597 -0.6
  177.0545 1 C10H9O3+ 177.0546 -0.74
  178.0624 1 C10H10O3+ 178.0624 -0.54
  179.0701 1 C10H11O3+ 179.0703 -1.18
  201.0215 1 C8H9O4S+ 201.0216 -0.68
  229.0529 1 C10H13O4S+ 229.0529 -0.16
  239.0371 1 C11H11O4S+ 239.0373 -0.7
  257.0477 1 C11H13O5S+ 257.0478 -0.59
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  105.0699 4680.6 35
  121.0648 5706.2 42
  123.0441 4300.8 32
  133.0645 4149 31
  135.0444 2206.4 16
  149.0597 26377.8 197
  150.0674 14124.5 105
  159.0443 2474.9 18
  160.0518 12444.1 93
  161.0596 18481 138
  177.0545 133325.4 999
  178.0624 31347.5 234
  179.0701 4132.4 30
  201.0215 39734.7 297
  229.0529 29026.9 217
  239.0371 8761.5 65
  257.0477 13422.1 100
