ACCESSION: MSBNK-UFZ-UF401601
RECORD_TITLE: Ethofumesate; LC-ESI-ITFT; MS2; CE: 55; 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$LINK: CHEMSPIDER 30816
CH$LINK: COMPTOX DTXSID8034580

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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$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$SPLASH: splash10-0229-0900000000-1104804b8decaa55b15c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0543 C7H7+ 1 91.0542 0.55
  93.0699 C7H9+ 1 93.0699 -0.1
  103.0542 C8H7+ 1 103.0542 -0.66
  105.0698 C8H9+ 1 105.0699 -0.56
  107.0491 C7H7O+ 1 107.0491 -0.38
  109.0286 C6H5O2+ 1 109.0284 1.47
  109.0647 C7H9O+ 1 109.0648 -0.5
  115.0541 C9H7+ 1 115.0542 -1.16
  117.0697 C9H9+ 1 117.0699 -1.84
  119.0494 C8H7O+ 1 119.0491 2.44
  121.0647 C8H9O+ 1 121.0648 -0.49
  123.0443 C7H7O2+ 1 123.0441 1.95
  133.0648 C9H9O+ 1 133.0648 -0.22
  134.0727 C9H10O+ 1 134.0726 0.44
  135.0803 C9H11O+ 1 135.0804 -1.29
  137.0597 C8H9O2+ 1 137.0597 0.17
  143.049 C10H7O+ 1 143.0491 -0.65
  145.0648 C10H9O+ 1 145.0648 -0.08
  147.0442 C9H7O2+ 1 147.0441 0.95
  149.096 C10H13O+ 1 149.0961 -0.32
  161.0597 C10H9O2+ 1 161.0597 -0.15
  162.0675 C10H10O2+ 1 162.0675 -0.18
  163.0754 C10H11O2+ 1 163.0754 0.07
  173.071 C10H9N2O+ 2 173.0709 0.12
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  91.0543 7099.6 33
  93.0699 9249.5 44
  103.0542 5179 24
  105.0698 22722.4 108
  107.0491 2749.7 13
  109.0286 1743.8 8
  109.0647 6243.3 29
  115.0541 7353.2 35
  117.0697 4695.3 22
  119.0494 2046.6 9
  121.0647 208688.8 999
  123.0443 2017.9 9
  133.0648 58426.5 279
  134.0727 13711.6 65
  135.0803 7544.6 36
  137.0597 50759.7 242
  143.049 1754.3 8
  145.0648 12047.1 57
  147.0442 2586.2 12
  149.096 5669.1 27
  161.0597 112817.2 540
  162.0675 44313.6 212
  163.0754 12930.6 61
  173.071 24826.2 118
//