ACCESSION: MSBNK-Eawag-EA011703
RECORD_TITLE: Ethofumesate; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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: splash10-00di-0920000000-6c521fc717b55ff13510
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
71.0493 C4H7O+ 1 71.0491 1.67
77.0384 C6H5+ 1 77.0386 -2.42
81.0006 CH5O2S+ 1 81.0005 1.89
91.0542 C7H7+ 1 91.0542 0.15
93.07 C7H9+ 1 93.0699 1.65
103.0546 C8H7+ 1 103.0542 3.23
121.065 C8H9O+ 1 121.0648 1.56
133.065 C9H9O+ 1 133.0648 1.42
135.0808 C9H11O+ 1 135.0804 2.95
137.06 C8H9O2+ 1 137.0597 2.36
145.0651 C10H9O+ 1 145.0648 1.85
147.0443 C9H7O2+ 1 147.0441 1.39
149.0963 C10H13O+ 1 149.0961 1.6
161.0599 C10H9O2+ 1 161.0597 1.39
162.0677 C10H10O2+ 1 162.0675 1.23
163.0756 C10H11O2+ 1 163.0754 1.74
179.0704 C10H11O3+ 1 179.0703 1
180.0787 C10H12O3+ 1 180.0781 3.52
189.0908 C12H13O2+ 1 189.091 -0.98
213.0581 C10H13O3S+ 1 213.058 0.46
241.0532 C11H13O4S+ 1 241.0529 1.18
259.0637 C11H15O5S+ 1 259.0635 0.73
287.0942 C13H19O5S+ 1 287.0948 -2.06
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
71.0493 5940.2 3
77.0384 5388 3
81.0006 6083.5 3
91.0542 11053 6
93.07 31393.9 19
103.0546 9922.7 6
121.065 1608030.7 999
133.065 28069.4 17
135.0808 5592.5 3
137.06 45539.9 28
145.0651 18416.8 11
147.0443 6135.6 3
149.0963 79488.1 49
161.0599 424842.4 263
162.0677 81751.9 50
163.0756 91636.6 56
179.0704 139542.9 86
180.0787 20684.8 12
189.0908 7141.7 4
213.0581 13189.9 8
241.0532 303139.2 188
259.0637 474578.2 294
287.0942 10125.2 6
//
