ACCESSION: EA011807
RECORD_TITLE: Ethofumesate-2-keto; LC-ESI-ITFT; MS2; 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$ANNOTATION: m/z num {formula mass error(ppm)}
  66.0463 1 C5H6+ 66.0464 -1.08
  67.0543 1 C5H7+ 67.0542 0.94
  77.0386 1 C6H5+ 77.0386 0.04
  79.0543 1 C6H7+ 79.0542 0.42
  91.0542 1 C7H7+ 91.0542 0.04
  93.0699 1 C7H9+ 93.0699 -0.07
  94.0412 1 C6H6O+ 94.0413 -0.81
  95.049 1 C6H7O+ 95.0491 -1.28
  103.0543 1 C8H7+ 103.0542 1
  104.0615 1 C8H8+ 104.0621 -4.92
  105.0448 1 C6H5N2+ 105.0447 1.19
  105.0699 1 C8H9+ 105.0699 0.13
  107.049 1 C7H7O+ 107.0491 -0.85
  108.0572 1 C7H8O+ 108.057 1.89
  115.0542 1 C9H7+ 115.0542 -0.06
  121.0647 1 C8H9O+ 121.0648 -0.51
  122.0727 1 C8H10O+ 122.0726 1.09
  123.0441 1 C7H7O2+ 123.0441 0.2
  131.049 1 C9H7O+ 131.0491 -0.77
  132.0567 1 C9H8O+ 132.057 -2.02
  133.0648 1 C9H9O+ 133.0648 0.22
  135.044 1 C8H7O2+ 135.0441 -0.71
  149.0596 1 C9H9O2+ 149.0597 -0.64
  150.0674 1 C9H10O2+ 150.0675 -0.74
  160.0519 1 C10H8O2+ 160.0519 0.12
  163.0389 1 C9H7O3+ 163.039 -0.49
  177.0549 1 C10H9O3+ 177.0546 1.63
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  66.0463 3951.8 121
  67.0543 3020.5 93
  77.0386 28207 868
  79.0543 29969.7 922
  91.0542 19229.7 592
  93.0699 14864 457
  94.0412 19696.6 606
  95.049 8083.7 248
  103.0543 32438.7 999
  104.0615 3292.5 101
  105.0448 5470.9 168
  105.0699 9950 306
  107.049 23339.7 718
  108.0572 2654.8 81
  115.0542 7497.8 230
  121.0647 18309.3 563
  122.0727 16904.8 520
  123.0441 24514.7 754
  131.049 16869.3 519
  132.0567 16393.5 504
  133.0648 4705.8 144
  135.044 12077.8 371
  149.0596 16046.7 494
  150.0674 4993.8 153
  160.0519 8098.2 249
  163.0389 11077.1 341
  177.0549 4904.6 151
