ACCESSION: MSBNK-Eawag-EA011807
RECORD_TITLE: Ethofumesate-2-keto; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 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
CH$LINK: COMPTOX DTXSID90343594

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-0fml-4900000000-43cac3c87d35078ab3b2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  66.0463 C5H6+ 1 66.0464 -1.08
  67.0543 C5H7+ 1 67.0542 0.94
  77.0386 C6H5+ 1 77.0386 0.04
  79.0543 C6H7+ 1 79.0542 0.42
  91.0542 C7H7+ 1 91.0542 0.04
  93.0699 C7H9+ 1 93.0699 -0.07
  94.0412 C6H6O+ 1 94.0413 -0.81
  95.049 C6H7O+ 1 95.0491 -1.28
  103.0543 C8H7+ 1 103.0542 1
  104.0615 C8H8+ 1 104.0621 -4.92
  105.0448 C6H5N2+ 1 105.0447 1.19
  105.0699 C8H9+ 1 105.0699 0.13
  107.049 C7H7O+ 1 107.0491 -0.85
  108.0572 C7H8O+ 1 108.057 1.89
  115.0542 C9H7+ 1 115.0542 -0.06
  121.0647 C8H9O+ 1 121.0648 -0.51
  122.0727 C8H10O+ 1 122.0726 1.09
  123.0441 C7H7O2+ 1 123.0441 0.2
  131.049 C9H7O+ 1 131.0491 -0.77
  132.0567 C9H8O+ 1 132.057 -2.02
  133.0648 C9H9O+ 1 133.0648 0.22
  135.044 C8H7O2+ 1 135.0441 -0.71
  149.0596 C9H9O2+ 1 149.0597 -0.64
  150.0674 C9H10O2+ 1 150.0675 -0.74
  160.0519 C10H8O2+ 1 160.0519 0.12
  163.0389 C9H7O3+ 1 163.039 -0.49
  177.0549 C10H9O3+ 1 177.0546 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
//