MassBank Record: EA011712



 Ethofumesate; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA011712
RECORD_TITLE: Ethofumesate; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [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$MASS_SPECTROMETRY: RESOLUTION 15000 AC$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$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-05gl-1900000000-5cefc05b81ffbb6cded9 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0178 C3H3O+ 1 55.0178 -1.11 65.0386 C5H5+ 1 65.0386 0.21 68.9972 C3HO2+ 1 68.9971 1.22 71.0491 C4H7O+ 1 71.0491 -0.72 77.0386 C6H5+ 1 77.0386 0.56 79.0543 C6H7+ 1 79.0542 0.55 81.0006 CH5O2S+ 1 81.0005 0.9 81.0336 C5H5O+ 1 81.0335 1.96 81.0699 C6H9+ 1 81.0699 0.16 91.0543 C7H7+ 1 91.0542 0.37 93.0699 C7H9+ 1 93.0699 0.36 95.0491 C6H7O+ 1 95.0491 -0.01 103.0542 C8H7+ 1 103.0542 0.23 105.0699 C8H9+ 1 105.0699 0.51 106.0777 C8H10+ 1 106.0777 0.08 107.0491 C7H7O+ 1 107.0491 -0.29 109.0285 C6H5O2+ 1 109.0284 0.68 109.0648 C7H9O+ 1 109.0648 0.26 115.0542 C9H7+ 1 115.0542 0.12 116.0622 C9H8+ 1 116.0621 0.93 117.0699 C9H9+ 1 117.0699 -0.06 119.0491 C8H7O+ 1 119.0491 -0.35 121.0649 C8H9O+ 1 121.0648 0.48 123.0441 C7H7O2+ 1 123.0441 0.28 127.0546 C10H7+ 1 127.0542 2.55 133.0648 C9H9O+ 1 133.0648 0.29 134.0726 C9H10O+ 1 134.0726 0.18 135.0804 C9H11O+ 1 135.0804 -0.01 137.0597 C8H9O2+ 1 137.0597 0.1 138.0672 C8H10O2+ 1 138.0675 -2.47 143.0492 C10H7O+ 1 143.0491 0.13 144.0568 C10H8O+ 1 144.057 -1.22 145.0648 C10H9O+ 1 145.0648 -0.08 147.044 C9H7O2+ 1 147.0441 -0.04 149.0965 C10H13O+ 1 149.0961 2.87 155.0605 C10H7N2+ 2 155.0604 0.61 160.0522 C10H8O2+ 1 160.0519 1.99 161.0598 C10H9O2+ 1 161.0597 0.52 162.0675 C10H10O2+ 1 162.0675 -0.01 163.0754 C10H11O2+ 1 163.0754 0.33 173.071 C10H9N2O+ 2 173.0709 0.29 185.0268 C8H9O3S+ 1 185.0267 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 //