ACCESSION: EA011806
RECORD_TITLE: Ethofumesate-2-keto; LC-ESI-ITFT; MS2; 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$ANNOTATION: m/z num {formula mass error(ppm)}
  77.0387 1 C6H5+ 77.0386 1.86
  78.9851 1 CH3O2S+ 78.9848 3.33
  79.0542 1 C6H7+ 79.0542 0.3
  91.0542 1 C7H7+ 91.0542 -0.84
  93.0699 1 C7H9+ 93.0699 -0.07
  94.0413 1 C6H6O+ 94.0413 -0.17
  103.0542 1 C8H7+ 103.0542 0.23
  105.045 1 C6H5N2+ 105.0447 2.72
  105.0699 1 C8H9+ 105.0699 0.13
  107.0491 1 C7H7O+ 107.0491 -0.48
  115.0542 1 C9H7+ 115.0542 -0.32
  121.0648 1 C8H9O+ 121.0648 0.32
  122.0726 1 C8H10O+ 122.0726 -0.22
  123.044 1 C7H7O2+ 123.0441 -0.05
  131.049 1 C9H7O+ 131.0491 -0.77
  132.0569 1 C9H8O+ 132.057 -0.65
  133.0649 1 C9H9O+ 133.0648 0.67
  135.044 1 C8H7O2+ 135.0441 -0.56
  149.0598 1 C9H9O2+ 149.0597 0.3
  150.0671 1 C9H10O2+ 150.0675 -2.74
  160.0518 1 C10H8O2+ 160.0519 -0.44
  161.0596 1 C10H9O2+ 161.0597 -0.91
  163.0389 1 C9H7O3+ 163.039 -0.56
  177.0544 1 C10H9O3+ 177.0546 -1.47
  201.0217 1 C8H9O4S+ 201.0216 0.37
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  77.0387 12430.1 288
  78.9851 3467.3 80
  79.0542 26298.6 610
  91.0542 15740 365
  93.0699 15581.5 361
  94.0413 17793.8 413
  103.0542 31107.9 722
  105.045 5050.9 117
  105.0699 21003.6 487
  107.0491 18589.4 431
  115.0542 10158.3 235
  121.0648 32936.7 764
  122.0726 24436.9 567
  123.044 39108.2 907
  131.049 13913.8 322
  132.0569 21041.9 488
  133.0649 7297.7 169
  135.044 20768.7 482
  149.0598 43038.2 999
  150.0671 16327.6 378
  160.0518 23715.3 550
  161.0596 6673.2 154
  163.0389 18817.2 436
  177.0544 26214.7 608
  201.0217 15045.5 349
