MassBank Record: EA011708



 Ethofumesate; LC-ESI-ITFT; MS2; CE: 15%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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: 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$MASS_SPECTROMETRY: RESOLUTION 15000 AC$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 //