ACCESSION: EA011713
RECORD_TITLE: Ethofumesate; LC-ESI-ITFT; MS2; 90%; R=30000; [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$MASS_SPECTROMETRY: RESOLUTION 30000
AC$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 -1.26
  55.0178 1 C3H3O+ 55.0178 -0.57
  62.9899 1 CH3OS+ 62.9899 -0.19
  65.0385 1 C5H5+ 65.0386 -1.02
  71.0491 1 C4H7O+ 71.0491 -1
  77.0386 1 C6H5+ 77.0386 0.3
  78.0464 1 C6H6+ 78.0464 0.49
  79.0543 1 C6H7+ 79.0542 0.42
  81.0005 1 CH5O2S+ 81.0005 -0.33
  81.0335 1 C5H5O+ 81.0335 0.48
  81.0699 1 C6H9+ 81.0699 0.04
  91.0543 1 C7H7+ 91.0542 0.37
  93.0699 1 C7H9+ 93.0699 0.04
  94.0414 1 C6H6O+ 94.0413 0.57
  95.0491 1 C6H7O+ 95.0491 0.09
  103.0543 1 C8H7+ 103.0542 0.42
  105.0447 1 C6H5N2+ 105.0447 0.05
  105.0699 1 C8H9+ 105.0699 0.32
  106.0777 1 C8H10+ 106.0777 0.08
  107.0491 1 C7H7O+ 107.0491 -0.01
  109.0284 1 C6H5O2+ 109.0284 0.22
  109.0648 1 C7H9O+ 109.0648 0.08
  115.0543 1 C9H7+ 115.0542 0.38
  116.0621 1 C9H8+ 116.0621 0.07
  117.0699 1 C9H9+ 117.0699 0.11
  119.0491 1 C8H7O+ 119.0491 0.07
  121.0648 1 C8H9O+ 121.0648 0.24
  123.044 1 C7H7O2+ 123.0441 -0.05
  127.0542 1 C10H7+ 127.0542 0.18
  133.0648 1 C9H9O+ 133.0648 0.07
  134.0726 1 C9H10O+ 134.0726 0.03
  135.0804 1 C9H11O+ 135.0804 -0.08
  137.0597 1 C8H9O2+ 137.0597 0.25
  143.0491 1 C10H7O+ 143.0491 -0.29
  144.057 1 C10H8O+ 144.057 0.03
  145.0649 1 C10H9O+ 145.0648 0.54
  147.044 1 C9H7O2+ 147.0441 -0.04
  155.0605 1 C10H7N2+ 155.0604 0.55
  161.0597 1 C10H9O2+ 161.0597 -0.22
  162.0675 1 C10H10O2+ 162.0675 -0.01
  173.0709 1 C10H9N2O+ 173.0709 -0.11
  185.0267 1 C8H9O3S+ 185.0267 0.1
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  53.0385 5353.3 21
  55.0178 4209.5 16
  62.9899 4038.9 16
  65.0385 5108.4 20
  71.0491 1520.9 6
  77.0386 81270.9 324
  78.0464 2815.2 11
  79.0543 108962.1 435
  81.0005 3429.1 13
  81.0335 5288.2 21
  81.0699 26330.7 105
  91.0543 208732.4 833
  93.0699 45513.6 181
  94.0414 3880.3 15
  95.0491 18686 74
  103.0543 217955.7 870
  105.0447 23291.6 93
  105.0699 250052.1 999
  106.0777 19398.1 77
  107.0491 45359 181
  109.0284 10100.4 40
  109.0648 31924.3 127
  115.0543 131069.2 523
  116.0621 10743.1 42
  117.0699 23554.4 94
  119.0491 25751.9 102
  121.0648 114417.8 457
  123.044 16704.7 66
  127.0542 4664.2 18
  133.0648 96440 385
  134.0726 56475 225
  135.0804 12192.7 48
  137.0597 29442.3 117
  143.0491 9813 39
  144.057 6183.3 24
  145.0649 11724.3 46
  147.044 16859.9 67
  155.0605 7331.9 29
  161.0597 17042 68
  162.0675 10784.8 43
  173.0709 7074.4 28
  185.0267 1543.8 6
