ACCESSION: MSBNK-Eawag-EA011710
RECORD_TITLE: Ethofumesate; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [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: C13H18O5S
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$LINK: CHEMSPIDER
30816
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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: splash10-0229-0900000000-e88b0a6bfef0da8a58dc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
71.0491 C4H7O+ 1 71.0491 -0.16
77.0383 C6H5+ 1 77.0386 -3.72
81.0005 CH5O2S+ 1 81.0005 0.66
91.0542 C7H7+ 1 91.0542 0.04
93.0699 C7H9+ 1 93.0699 0.36
95.0488 C6H7O+ 1 95.0491 -3.49
103.0543 C8H7+ 1 103.0542 0.32
105.0699 C8H9+ 1 105.0699 0.22
107.0491 C7H7O+ 1 107.0491 -0.2
109.0283 C6H5O2+ 1 109.0284 -0.6
109.0649 C7H9O+ 1 109.0648 0.81
115.0543 C9H7+ 1 115.0542 0.55
117.0698 C9H9+ 1 117.0699 -0.83
121.0649 C8H9O+ 1 121.0648 0.73
123.0439 C7H7O2+ 1 123.0441 -1.67
133.0648 C9H9O+ 1 133.0648 0.07
134.0726 C9H10O+ 1 134.0726 -0.2
135.0805 C9H11O+ 1 135.0804 0.43
137.0597 C8H9O2+ 1 137.0597 0.18
138.0682 C8H10O2+ 1 138.0675 4.85
143.0491 C10H7O+ 1 143.0491 -0.5
145.0649 C10H9O+ 1 145.0648 0.68
147.0443 C9H7O2+ 1 147.0441 1.46
149.0961 C10H13O+ 1 149.0961 -0.08
161.0598 C10H9O2+ 1 161.0597 0.77
162.0676 C10H10O2+ 1 162.0675 0.12
163.0754 C10H11O2+ 1 163.0754 0.15
165.0906 C10H13O2+ 1 165.091 -2.34
173.071 C10H9N2O+ 2 173.0709 0.41
179.0703 C10H11O3+ 1 179.0703 0.11
180.0782 C10H12O3+ 1 180.0781 0.41
185.0266 C8H9O3S+ 1 185.0267 -0.71
189.0911 C12H13O2+ 1 189.091 0.71
213.058 C10H13O3S+ 1 213.058 -0.01
241.0528 C11H13O4S+ 1 241.0529 -0.52
259.0639 C11H15O5S+ 1 259.0635 1.81
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
71.0491 4795.3 4
77.0383 4750.7 4
81.0005 12791.3 10
91.0542 16313.3 13
93.0699 29827.2 25
95.0488 3655.9 3
103.0543 7114.2 6
105.0699 24359.3 20
107.0491 5980.4 5
109.0283 6472.2 5
109.0649 8554.7 7
115.0543 10706.4 9
117.0698 6023.4 5
121.0649 1164460.7 999
123.0439 3705.3 3
133.0648 126533.4 108
134.0726 18682.3 16
135.0805 19919.4 17
137.0597 189658.8 162
138.0682 4167.3 3
143.0491 3413.9 2
145.0649 36321.9 31
147.0443 10456 8
149.0961 48878.4 41
161.0598 720790.8 618
162.0676 195936.3 168
163.0754 84468.7 72
165.0906 3009.3 2
173.071 99981.4 85
179.0703 136407.1 117
180.0782 11631.6 9
185.0266 3844.6 3
189.0911 3881.1 3
213.058 19875.1 17
241.0528 41125 35
259.0639 19803.5 16
//
