ACCESSION: EA011710
RECORD_TITLE: Ethofumesate; LC-ESI-ITFT; MS2; 45%; R=15000; [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 45 % (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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  71.0491 1 C4H7O+ 71.0491 -0.16
  77.0383 1 C6H5+ 77.0386 -3.72
  81.0005 1 CH5O2S+ 81.0005 0.66
  91.0542 1 C7H7+ 91.0542 0.04
  93.0699 1 C7H9+ 93.0699 0.36
  95.0488 1 C6H7O+ 95.0491 -3.49
  103.0543 1 C8H7+ 103.0542 0.32
  105.0699 1 C8H9+ 105.0699 0.22
  107.0491 1 C7H7O+ 107.0491 -0.2
  109.0283 1 C6H5O2+ 109.0284 -0.6
  109.0649 1 C7H9O+ 109.0648 0.81
  115.0543 1 C9H7+ 115.0542 0.55
  117.0698 1 C9H9+ 117.0699 -0.83
  121.0649 1 C8H9O+ 121.0648 0.73
  123.0439 1 C7H7O2+ 123.0441 -1.67
  133.0648 1 C9H9O+ 133.0648 0.07
  134.0726 1 C9H10O+ 134.0726 -0.2
  135.0805 1 C9H11O+ 135.0804 0.43
  137.0597 1 C8H9O2+ 137.0597 0.18
  138.0682 1 C8H10O2+ 138.0675 4.85
  143.0491 1 C10H7O+ 143.0491 -0.5
  145.0649 1 C10H9O+ 145.0648 0.68
  147.0443 1 C9H7O2+ 147.0441 1.46
  149.0961 1 C10H13O+ 149.0961 -0.08
  161.0598 1 C10H9O2+ 161.0597 0.77
  162.0676 1 C10H10O2+ 162.0675 0.12
  163.0754 1 C10H11O2+ 163.0754 0.15
  165.0906 1 C10H13O2+ 165.091 -2.34
  173.071 1 C10H9N2O+ 173.0709 0.41
  179.0703 1 C10H11O3+ 179.0703 0.11
  180.0782 1 C10H12O3+ 180.0781 0.41
  185.0266 1 C8H9O3S+ 185.0267 -0.71
  189.0911 1 C12H13O2+ 189.091 0.71
  213.058 1 C10H13O3S+ 213.058 -0.01
  241.0528 1 C11H13O4S+ 241.0529 -0.52
  259.0639 1 C11H15O5S+ 259.0635 1.81
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  71.0491 4795.3 4
  77.0383 4750.7 4
  81.0005 12791.3 10
  91.0542 16313.3 13
  93.0699 29827.2 25
  95.0488 3655.9 3
  103.0543 7114.2 6
  105.0699 24359.3 20
  107.0491 5980.4 5
  109.0283 6472.2 5
  109.0649 8554.7 7
  115.0543 10706.4 9
  117.0698 6023.4 5
  121.0649 1164460.7 999
  123.0439 3705.3 3
  133.0648 126533.4 108
  134.0726 18682.3 16
  135.0805 19919.4 17
  137.0597 189658.8 162
  138.0682 4167.3 3
  143.0491 3413.9 2
  145.0649 36321.9 31
  147.0443 10456 8
  149.0961 48878.4 41
  161.0598 720790.8 618
  162.0676 195936.3 168
  163.0754 84468.7 72
  165.0906 3009.3 2
  173.071 99981.4 85
  179.0703 136407.1 117
  180.0782 11631.6 9
  185.0266 3844.6 3
  189.0911 3881.1 3
  213.058 19875.1 17
  241.0528 41125 35
  259.0639 19803.5 16
