ACCESSION: EA011712
RECORD_TITLE: Ethofumesate; LC-ESI-ITFT; MS2; 75%; 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 75 % (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)}
  55.0178 1 C3H3O+ 55.0178 -1.11
  65.0386 1 C5H5+ 65.0386 0.21
  68.9972 1 C3HO2+ 68.9971 1.22
  71.0491 1 C4H7O+ 71.0491 -0.72
  77.0386 1 C6H5+ 77.0386 0.56
  79.0543 1 C6H7+ 79.0542 0.55
  81.0006 1 CH5O2S+ 81.0005 0.9
  81.0336 1 C5H5O+ 81.0335 1.96
  81.0699 1 C6H9+ 81.0699 0.16
  91.0543 1 C7H7+ 91.0542 0.37
  93.0699 1 C7H9+ 93.0699 0.36
  95.0491 1 C6H7O+ 95.0491 -0.01
  103.0542 1 C8H7+ 103.0542 0.23
  105.0699 1 C8H9+ 105.0699 0.51
  106.0777 1 C8H10+ 106.0777 0.08
  107.0491 1 C7H7O+ 107.0491 -0.29
  109.0285 1 C6H5O2+ 109.0284 0.68
  109.0648 1 C7H9O+ 109.0648 0.26
  115.0542 1 C9H7+ 115.0542 0.12
  116.0622 1 C9H8+ 116.0621 0.93
  117.0699 1 C9H9+ 117.0699 -0.06
  119.0491 1 C8H7O+ 119.0491 -0.35
  121.0649 1 C8H9O+ 121.0648 0.48
  123.0441 1 C7H7O2+ 123.0441 0.28
  127.0546 1 C10H7+ 127.0542 2.55
  133.0648 1 C9H9O+ 133.0648 0.29
  134.0726 1 C9H10O+ 134.0726 0.18
  135.0804 1 C9H11O+ 135.0804 -0.01
  137.0597 1 C8H9O2+ 137.0597 0.1
  138.0672 1 C8H10O2+ 138.0675 -2.47
  143.0492 1 C10H7O+ 143.0491 0.13
  144.0568 1 C10H8O+ 144.057 -1.22
  145.0648 1 C10H9O+ 145.0648 -0.08
  147.044 1 C9H7O2+ 147.0441 -0.04
  149.0965 1 C10H13O+ 149.0961 2.87
  155.0605 1 C10H7N2+ 155.0604 0.61
  160.0522 1 C10H8O2+ 160.0519 1.99
  161.0598 1 C10H9O2+ 161.0597 0.52
  162.0675 1 C10H10O2+ 162.0675 -0.01
  163.0754 1 C10H11O2+ 163.0754 0.33
  173.071 1 C10H9N2O+ 173.0709 0.29
  185.0268 1 C8H9O3S+ 185.0267 0.59
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  55.0178 4693.3 13
  65.0386 2171 6
  68.9972 1874.3 5
  71.0491 5541.1 15
  77.0386 28694 81
  79.0543 52964.1 150
  81.0006 5536.4 15
  81.0336 2264.8 6
  81.0699 22260.2 63
  91.0543 135631.6 386
  93.0699 79658.1 226
  95.0491 15662.7 44
  103.0542 141026.8 401
  105.0699 280808.9 800
  106.0777 15920.3 45
  107.0491 38955.7 110
  109.0285 15347.3 43
  109.0648 34912 99
  115.0542 112684.5 321
  116.0622 8166.4 23
  117.0699 33887.7 96
  119.0491 22185.7 63
  121.0649 350626.5 999
  123.0441 13488.3 38
  127.0546 2332.9 6
  133.0648 206020.3 586
  134.0726 112203.5 319
  135.0804 31253.6 89
  137.0597 97679.6 278
  138.0672 2916.5 8
  143.0492 19518.5 55
  144.0568 6545.7 18
  145.0648 29669.7 84
  147.044 24884.7 70
  149.0965 4612.1 13
  155.0605 9785.7 27
  160.0522 2782.2 7
  161.0598 110864.1 315
  162.0675 55619.3 158
  163.0754 14991.2 42
  173.071 39867.2 113
  185.0268 2576.6 7
