MassBank Record: UF401602



 Ethofumesate; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF401602
RECORD_TITLE: Ethofumesate; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4016

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: C13H18O5S CH$EXACT_MASS: 286.0875 CH$SMILES: CCOC1OC2=CC=C(OS(C)(=O)=O)C=C2C1(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$LINK: CHEBI 83768 CH$LINK: KEGG C18829 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$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 24.205 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 404.1235 MS$FOCUSED_ION: PRECURSOR_M/Z 287.0948 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-0piu-1900000000-6790934a55c6b559b5b6 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 91.0542 C7H7+ 1 91.0542 -0.29 93.0699 C7H9+ 1 93.0699 -0.18 103.0542 C8H7+ 1 103.0542 -0.44 105.0698 C8H9+ 1 105.0699 -0.85 107.0491 C7H7O+ 1 107.0491 -0.52 109.0285 C6H5O2+ 1 109.0284 0.77 109.0647 C7H9O+ 1 109.0648 -0.71 115.0541 C9H7+ 1 115.0542 -0.7 117.0698 C9H9+ 1 117.0699 -0.86 119.0491 C8H7O+ 1 119.0491 -0.18 121.0647 C8H9O+ 1 121.0648 -0.55 123.0439 C7H7O2+ 1 123.0441 -1.46 133.0647 C9H9O+ 1 133.0648 -0.34 134.0726 C9H10O+ 1 134.0726 0.21 135.0801 C9H11O+ 1 135.0804 -2.65 137.0597 C8H9O2+ 1 137.0597 -0.16 143.0493 C10H7O+ 1 143.0491 1.27 145.0646 C10H9O+ 1 145.0648 -1.13 147.0441 C9H7O2+ 1 147.0441 0.33 161.0596 C10H9O2+ 1 161.0597 -0.62 162.0674 C10H10O2+ 1 162.0675 -0.74 173.0712 C10H9N2O+ 2 173.0709 1.27 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 91.0542 38331.7 584 93.0699 16033.5 244 103.0542 46223.7 705 105.0698 65499.4 999 107.0491 10345.2 157 109.0285 3038.4 46 109.0647 10673.5 162 115.0541 30822.6 470 117.0698 7983.3 121 119.0491 7273.4 110 121.0647 57514.3 877 123.0439 3280.9 50 133.0647 38554.5 588 134.0726 18818.7 287 135.0801 4822 73 137.0597 16536.8 252 143.0493 3264.4 49 145.0646 5422 82 147.0441 4692.9 71 161.0596 15557.5 237 162.0674 6761.3 103 173.0712 6096.2 92 //