ACCESSION: EA011804
RECORD_TITLE: Ethofumesate-2-keto; LC-ESI-ITFT; MS2; 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$ANNOTATION: m/z num {formula mass error(ppm)}
  91.0542 1 C7H7+ 91.0542 -0.29
  105.0701 1 C8H9+ 105.0699 2.32
  121.0649 1 C8H9O+ 121.0648 0.65
  123.0443 1 C7H7O2+ 123.0441 1.82
  133.0645 1 C9H9O+ 133.0648 -1.89
  135.0436 1 C8H7O2+ 135.0441 -3.3
  149.0598 1 C9H9O2+ 149.0597 0.36
  150.0674 1 C9H10O2+ 150.0675 -0.87
  160.0519 1 C10H8O2+ 160.0519 0.24
  161.0597 1 C10H9O2+ 161.0597 -0.04
  163.0387 1 C9H7O3+ 163.039 -1.6
  177.0547 1 C10H9O3+ 177.0546 0.34
  178.0625 1 C10H10O3+ 178.0624 0.42
  179.0704 1 C10H11O3+ 179.0703 0.95
  201.0216 1 C8H9O4S+ 201.0216 -0.03
  229.0528 1 C10H13O4S+ 229.0529 -0.68
  239.0368 1 C11H11O4S+ 239.0373 -1.87
  257.0479 1 C11H13O5S+ 257.0478 0.46
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  91.0542 3317.1 9
  105.0701 12212.1 35
  121.0649 15112.5 43
  123.0443 8811.8 25
  133.0645 12729.9 36
  135.0436 9468.8 27
  149.0598 58803.5 168
  150.0674 43619.8 125
  160.0519 29156.5 83
  161.0597 45847.2 131
  163.0387 6908.7 19
  177.0547 347976.3 999
  178.0625 71045.5 203
  179.0704 10448 29
  201.0216 97714.8 280
  229.0528 79665.6 228
  239.0368 21681 62
  257.0479 40197 115
