MassBank Record: EA011713



 Ethofumesate; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA011713
RECORD_TITLE: Ethofumesate; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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 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$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0kwf-3900000000-3f6386fcd3f5aca16639 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0385 C4H5+ 1 53.0386 -1.26 55.0178 C3H3O+ 1 55.0178 -0.57 62.9899 CH3OS+ 1 62.9899 -0.19 65.0385 C5H5+ 1 65.0386 -1.02 71.0491 C4H7O+ 1 71.0491 -1 77.0386 C6H5+ 1 77.0386 0.3 78.0464 C6H6+ 1 78.0464 0.49 79.0543 C6H7+ 1 79.0542 0.42 81.0005 CH5O2S+ 1 81.0005 -0.33 81.0335 C5H5O+ 1 81.0335 0.48 81.0699 C6H9+ 1 81.0699 0.04 91.0543 C7H7+ 1 91.0542 0.37 93.0699 C7H9+ 1 93.0699 0.04 94.0414 C6H6O+ 1 94.0413 0.57 95.0491 C6H7O+ 1 95.0491 0.09 103.0543 C8H7+ 1 103.0542 0.42 105.0447 C6H5N2+ 1 105.0447 0.05 105.0699 C8H9+ 1 105.0699 0.32 106.0777 C8H10+ 1 106.0777 0.08 107.0491 C7H7O+ 1 107.0491 -0.01 109.0284 C6H5O2+ 1 109.0284 0.22 109.0648 C7H9O+ 1 109.0648 0.08 115.0543 C9H7+ 1 115.0542 0.38 116.0621 C9H8+ 1 116.0621 0.07 117.0699 C9H9+ 1 117.0699 0.11 119.0491 C8H7O+ 1 119.0491 0.07 121.0648 C8H9O+ 1 121.0648 0.24 123.044 C7H7O2+ 1 123.0441 -0.05 127.0542 C10H7+ 1 127.0542 0.18 133.0648 C9H9O+ 1 133.0648 0.07 134.0726 C9H10O+ 1 134.0726 0.03 135.0804 C9H11O+ 1 135.0804 -0.08 137.0597 C8H9O2+ 1 137.0597 0.25 143.0491 C10H7O+ 1 143.0491 -0.29 144.057 C10H8O+ 1 144.057 0.03 145.0649 C10H9O+ 1 145.0648 0.54 147.044 C9H7O2+ 1 147.0441 -0.04 155.0605 C10H7N2+ 2 155.0604 0.55 161.0597 C10H9O2+ 1 161.0597 -0.22 162.0675 C10H10O2+ 1 162.0675 -0.01 173.0709 C10H9N2O+ 2 173.0709 -0.11 185.0267 C8H9O3S+ 1 185.0267 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 //