ACCESSION: EA011703
RECORD_TITLE: Ethofumesate; LC-ESI-ITFT; MS2; 30%; 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 30 % (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)}
  71.0493 1 C4H7O+ 71.0491 1.67
  77.0384 1 C6H5+ 77.0386 -2.42
  81.0006 1 CH5O2S+ 81.0005 1.89
  91.0542 1 C7H7+ 91.0542 0.15
  93.07 1 C7H9+ 93.0699 1.65
  103.0546 1 C8H7+ 103.0542 3.23
  121.065 1 C8H9O+ 121.0648 1.56
  133.065 1 C9H9O+ 133.0648 1.42
  135.0808 1 C9H11O+ 135.0804 2.95
  137.06 1 C8H9O2+ 137.0597 2.36
  145.0651 1 C10H9O+ 145.0648 1.85
  147.0443 1 C9H7O2+ 147.0441 1.39
  149.0963 1 C10H13O+ 149.0961 1.6
  161.0599 1 C10H9O2+ 161.0597 1.39
  162.0677 1 C10H10O2+ 162.0675 1.23
  163.0756 1 C10H11O2+ 163.0754 1.74
  179.0704 1 C10H11O3+ 179.0703 1
  180.0787 1 C10H12O3+ 180.0781 3.52
  189.0908 1 C12H13O2+ 189.091 -0.98
  213.0581 1 C10H13O3S+ 213.058 0.46
  241.0532 1 C11H13O4S+ 241.0529 1.18
  259.0637 1 C11H15O5S+ 259.0635 0.73
  287.0942 1 C13H19O5S+ 287.0948 -2.06
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  71.0493 5940.2 3
  77.0384 5388 3
  81.0006 6083.5 3
  91.0542 11053 6
  93.07 31393.9 19
  103.0546 9922.7 6
  121.065 1608030.7 999
  133.065 28069.4 17
  135.0808 5592.5 3
  137.06 45539.9 28
  145.0651 18416.8 11
  147.0443 6135.6 3
  149.0963 79488.1 49
  161.0599 424842.4 263
  162.0677 81751.9 50
  163.0756 91636.6 56
  179.0704 139542.9 86
  180.0787 20684.8 12
  189.0908 7141.7 4
  213.0581 13189.9 8
  241.0532 303139.2 188
  259.0637 474578.2 294
  287.0942 10125.2 6
