ACCESSION: EA011702
RECORD_TITLE: Ethofumesate; LC-ESI-ITFT; MS2; 15%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 117
CH$NAME: Ethofumesate
CH$NAME: (2-ethoxy-3,3-dimethyl-2H-1-benzofuran-5-yl) methanesulfonate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H18O5S1
CH$EXACT_MASS: 286.0869
CH$SMILES: S(=O)(=O)(C)O-c(ccc1O2)cc1C(C2OCC)(C)C
CH$IUPAC: InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3
CH$LINK: CAS 26225-79-6
CH$LINK: PUBCHEM CID:33360
CH$LINK: INCHIKEY IRCMYGHHKLLGHV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 30816
AC$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 15 % (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$CHROMATOGRAPHY: RETENTION_TIME 10.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 309.0774
MS$FOCUSED_ION: PRECURSOR_M/Z 287.0948
MS$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)}
  93.0701 1 C7H9+ 93.0699 2.18
  121.0649 1 C8H9O+ 121.0648 0.73
  149.0961 1 C10H13O+ 149.0961 0.33
  161.0598 1 C10H9O2+ 161.0597 0.58
  162.0676 1 C10H10O2+ 162.0675 0.73
  163.0755 1 C10H11O2+ 163.0754 0.82
  179.0701 1 C10H11O3+ 179.0703 -0.9
  180.0775 1 C10H12O3+ 180.0781 -3.14
  191.1074 1 C12H15O2+ 191.1067 4.05
  241.053 1 C11H13O4S+ 241.0529 0.39
  259.0636 1 C11H15O5S+ 259.0635 0.54
  277.0727 1 C11H17O6S+ 277.074 -4.82
  287.0948 1 C13H19O5S+ 287.0948 0.03
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  93.0701 7013.7 4
  121.0649 597911.1 408
  149.0961 59748.9 40
  161.0598 30812.1 21
  162.0676 5921.7 4
  163.0755 139080.9 95
  179.0701 8025.3 5
  180.0775 4779.5 3
  191.1074 4015.8 2
  241.053 220130.1 150
  259.0636 1461652.6 999
  277.0727 2894 1
  287.0948 851390.2 581
