ACCESSION: MSBNK-Eawag-EA011708
RECORD_TITLE: Ethofumesate; LC-ESI-ITFT; MS2; CE: 15%; R=15000; [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 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: C₁₃H₁₈O₅S
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$LINK: CHEMSPIDER 30816
CH$LINK: COMPTOX DTXSID8034580

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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 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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-0a4r-0290000000-45697556823bcc87c8b6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  93.0699 C7H9+ 1 93.0699 -0.29
  121.0649 C8H9O+ 1 121.0648 0.57
  137.0593 C8H9O2+ 1 137.0597 -2.6
  149.0961 C10H13O+ 1 149.0961 0.26
  161.0597 C10H9O2+ 1 161.0597 -0.04
  162.0677 C10H10O2+ 1 162.0675 0.92
  163.0754 C10H11O2+ 1 163.0754 0.27
  179.0704 C10H11O3+ 1 179.0703 0.83
  180.0781 C10H12O3+ 1 180.0781 0.02
  191.1066 C12H15O2+ 1 191.1067 -0.45
  241.0529 C11H13O4S+ 1 241.0529 -0.19
  259.0636 C11H15O5S+ 1 259.0635 0.46
  269.0835 C13H17O4S+ 1 269.0842 -2.74
  287.0947 C13H19O5S+ 1 287.0948 -0.07
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  93.0699 6263.2 3
  121.0649 651729.8 389
  137.0593 2840.5 1
  149.0961 52871.1 31
  161.0597 25809.7 15
  162.0677 3587.4 2
  163.0754 157538.4 94
  179.0704 8261 4
  180.0781 7295.6 4
  191.1066 5244.6 3
  241.0529 238928.6 142
  259.0636 1669770.8 999
  269.0835 3416.4 2
  287.0947 910223.7 544
//