ACCESSION: EA011811
RECORD_TITLE: Ethofumesate-2-keto; LC-ESI-ITFT; MS2; 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$ANNOTATION: m/z num {formula mass error(ppm)}
  79.0543 1 C6H7+ 79.0542 0.67
  91.0545 1 C7H7+ 91.0542 3.33
  93.0699 1 C7H9+ 93.0699 0.14
  94.0414 1 C6H6O+ 94.0413 1.21
  103.0541 1 C8H7+ 103.0542 -1.03
  105.0698 1 C8H9+ 105.0699 -0.73
  107.0493 1 C7H7O+ 107.0491 1.67
  121.0648 1 C8H9O+ 121.0648 -0.18
  122.0726 1 C8H10O+ 122.0726 -0.46
  123.0441 1 C7H7O2+ 123.0441 0.36
  132.0569 1 C9H8O+ 132.057 -0.65
  133.0647 1 C9H9O+ 133.0648 -0.39
  135.0436 1 C8H7O2+ 135.0441 -3.15
  149.0596 1 C9H9O2+ 149.0597 -0.71
  150.0674 1 C9H10O2+ 150.0675 -0.61
  159.0443 1 C10H7O2+ 159.0441 1.66
  160.0519 1 C10H8O2+ 160.0519 -0.19
  161.0595 1 C10H9O2+ 161.0597 -1.53
  163.0388 1 C9H7O3+ 163.039 -1.11
  177.0544 1 C10H9O3+ 177.0546 -1.08
  178.0622 1 C10H10O3+ 178.0624 -1.38
  201.0215 1 C8H9O4S+ 201.0216 -0.38
  229.0523 1 C10H13O4S+ 229.0529 -2.65
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  79.0543 4285.2 86
  91.0545 3031.3 60
  93.0699 3311.3 66
  94.0414 2986.3 59
  103.0541 5108.8 102
  105.0698 10306.7 207
  107.0493 1968.3 39
  121.0648 12516.9 251
  122.0726 6916.9 138
  123.0441 12495.2 250
  132.0569 5365 107
  133.0647 3757.1 75
  135.0436 2965 59
  149.0596 35200.6 707
  150.0674 15951 320
  159.0443 3011.8 60
  160.0519 20406.6 409
  161.0595 8699.7 174
  163.0388 5988.2 120
  177.0544 49738.1 999
  178.0622 8766.3 176
  201.0215 29754.1 597
  229.0523 2311.5 46
