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MassBank Record: MSBNK-UFZ-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)

ACCESSION: MSBNK-UFZ-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$LINK: CHEMSPIDER 30816
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (nominal)
AC$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
//

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