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
//