MassBank Record: EA011706



 Ethofumesate; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA011706
RECORD_TITLE: Ethofumesate; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 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$MASS_SPECTROMETRY: RESOLUTION 7500 AC$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$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-05gl-1900000000-f9a702f8477c07e7b3aa PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0385 C4H5+ 1 53.0386 -0.88 55.018 C3H3O+ 1 55.0178 2.89 65.0388 C5H5+ 1 65.0386 4.2 68.9971 C3HO2+ 1 68.9971 0.21 77.0386 C6H5+ 1 77.0386 0.56 78.0467 C6H6+ 1 78.0464 3.57 79.0543 C6H7+ 1 79.0542 1.31 81.0006 CH5O2S+ 1 81.0005 1.27 81.0334 C5H5O+ 1 81.0335 -0.76 81.0699 C6H9+ 1 81.0699 0.41 91.0543 C7H7+ 1 91.0542 1.24 93.07 C7H9+ 1 93.0699 1.11 95.0492 C6H7O+ 1 95.0491 0.62 103.0544 C8H7+ 1 103.0542 1.39 105.07 C8H9+ 1 105.0699 1.08 106.0778 C8H10+ 1 106.0777 1.21 107.0493 C7H7O+ 1 107.0491 1.86 107.0851 C8H11+ 1 107.0855 -3.8 109.0285 C6H5O2+ 1 109.0284 0.41 109.0649 C7H9O+ 1 109.0648 0.72 115.0544 C9H7+ 1 115.0542 1.33 116.062 C9H8+ 1 116.0621 -0.45 117.07 C9H9+ 1 117.0699 0.71 119.0493 C8H7O+ 1 119.0491 0.91 121.0649 C8H9O+ 1 121.0648 1.23 123.0443 C7H7O2+ 1 123.0441 1.58 133.065 C9H9O+ 1 133.0648 1.19 134.0728 C9H10O+ 1 134.0726 1 135.0805 C9H11O+ 1 135.0804 0.51 137.0598 C8H9O2+ 1 137.0597 0.39 138.068 C8H10O2+ 1 138.0675 3.25 143.0494 C10H7O+ 1 143.0491 2.09 144.0569 C10H8O+ 1 144.057 -0.53 145.0649 C10H9O+ 1 145.0648 0.47 147.0441 C9H7O2+ 1 147.0441 0.3 149.0963 C10H13O+ 1 149.0961 1.47 155.0605 C10H7N2+ 2 155.0604 0.87 161.0599 C10H9O2+ 1 161.0597 1.08 162.0677 C10H10O2+ 1 162.0675 0.86 163.0753 C10H11O2+ 1 163.0754 -0.16 173.0711 C10H9N2O+ 2 173.0709 1.04 185.0272 C8H9O3S+ 1 185.0267 2.8 PK$NUM_PEAK: 42 PK$PEAK: m/z int. rel.int. 53.0385 3661 8 55.018 4405.1 9 65.0388 3928.4 8 68.9971 3828.5 8 77.0386 41255.3 90 78.0467 3283.8 7 79.0543 67411.9 148 81.0006 15053.5 33 81.0334 3561.5 7 81.0699 31283.1 68 91.0543 179283.9 395 93.07 94818 208 95.0492 15441.1 34 103.0544 180403.7 397 105.07 356111.8 784 106.0778 18671.7 41 107.0493 52405.9 115 107.0851 3863.1 8 109.0285 26939 59 109.0649 39918.9 87 115.0544 140360.4 309 116.062 12122.5 26 117.07 46880.6 103 119.0493 31214.9 68 121.0649 453356.4 999 123.0443 20724 45 133.065 283486.6 624 134.0728 126628.2 279 135.0805 36016 79 137.0598 123688.8 272 138.068 3826.2 8 143.0494 25495 56 144.0569 13020.3 28 145.0649 36125.5 79 147.0441 25730.5 56 149.0963 5055.9 11 155.0605 14094.3 31 161.0599 132946.5 292 162.0677 70961.2 156 163.0753 17533 38 173.0711 51609.3 113 185.0272 5828.9 12 //