ACCESSION: EA011707
RECORD_TITLE: Ethofumesate; LC-ESI-ITFT; MS2; 90%; 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 90 % (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)}
  53.0385 1 C4H5+ 53.0386 -0.88
  55.0177 1 C3H3O+ 55.0178 -2.57
  62.9898 1 CH3OS+ 62.9899 -1.3
  65.0383 1 C5H5+ 65.0386 -4.25
  68.997 1 C3HO2+ 68.9971 -0.95
  71.0493 1 C4H7O+ 71.0491 2.09
  77.0386 1 C6H5+ 77.0386 0.43
  78.0464 1 C6H6+ 78.0464 -0.53
  79.0543 1 C6H7+ 79.0542 0.55
  81.0004 1 CH5O2S+ 81.0005 -1.32
  81.0335 1 C5H5O+ 81.0335 0.23
  81.0699 1 C6H9+ 81.0699 0.78
  91.0543 1 C7H7+ 91.0542 0.81
  93.0699 1 C7H9+ 93.0699 0.04
  94.0413 1 C6H6O+ 94.0413 -0.7
  95.0493 1 C6H7O+ 95.0491 1.14
  103.0543 1 C8H7+ 103.0542 0.61
  105.0445 1 C6H5N2+ 105.0447 -2.42
  105.0699 1 C8H9+ 105.0699 0.51
  106.0777 1 C8H10+ 106.0777 -0.49
  107.0492 1 C7H7O+ 107.0491 0.55
  109.0285 1 C6H5O2+ 109.0284 1.05
  109.0649 1 C7H9O+ 109.0648 0.54
  115.0543 1 C9H7+ 115.0542 0.46
  116.0623 1 C9H8+ 116.0621 1.97
  117.0699 1 C9H9+ 117.0699 0.37
  119.0492 1 C8H7O+ 119.0491 0.24
  121.0648 1 C8H9O+ 121.0648 0.32
  123.0443 1 C7H7O2+ 123.0441 2.07
  127.054 1 C10H7+ 127.0542 -1.55
  133.0649 1 C9H9O+ 133.0648 0.52
  134.0727 1 C9H10O+ 134.0726 0.47
  135.0804 1 C9H11O+ 135.0804 -0.31
  137.0596 1 C8H9O2+ 137.0597 -0.63
  143.0497 1 C10H7O+ 143.0491 3.91
  144.0572 1 C10H8O+ 144.057 1.48
  145.0649 1 C10H9O+ 145.0648 0.61
  147.0441 1 C9H7O2+ 147.0441 0.37
  155.0599 1 C10H7N2+ 155.0604 -2.74
  161.0596 1 C10H9O2+ 161.0597 -0.53
  162.0678 1 C10H10O2+ 162.0675 1.41
  173.071 1 C10H9N2O+ 173.0709 0.47
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  53.0385 9221.1 27
  55.0177 7448.7 22
  62.9898 3888 11
  65.0383 10036.8 29
  68.997 3823.5 11
  71.0493 3835.8 11
  77.0386 120426.6 359
  78.0464 4741.2 14
  79.0543 146858.4 438
  81.0004 9925.2 29
  81.0335 8398.8 25
  81.0699 35823.6 106
  91.0543 283940.3 847
  93.0699 63712.9 190
  94.0413 6389.8 19
  95.0493 27318.4 81
  103.0543 293070.6 874
  105.0445 33451.4 99
  105.0699 334619.8 999
  106.0777 28974.3 86
  107.0492 68370.8 204
  109.0285 15870.2 47
  109.0649 43909.4 131
  115.0543 186912.4 558
  116.0623 17268 51
  117.0699 31708.8 94
  119.0492 43566.6 130
  121.0648 153010.6 456
  123.0443 21615.6 64
  127.054 5821.6 17
  133.0649 139463 416
  134.0727 82635.8 246
  135.0804 20130.2 60
  137.0596 36237.3 108
  143.0497 9163.3 27
  144.0572 9806.7 29
  145.0649 17463 52
  147.0441 24053.9 71
  155.0599 12026.3 35
  161.0596 35392.7 105
  162.0678 13664.6 40
  173.071 8999.6 26
