ACCESSION: MSBNK-Eawag-EA011709
RECORD_TITLE: Ethofumesate; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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: splash10-00di-0920000000-6085c3be7870c11b06eb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
71.0492 C4H7O+ 1 71.0491 0.97
77.0385 C6H5+ 1 77.0386 -0.6
81.0005 CH5O2S+ 1 81.0005 -0.08
91.0543 C7H7+ 1 91.0542 0.81
93.0699 C7H9+ 1 93.0699 0.36
103.0544 C8H7+ 1 103.0542 2.07
121.0649 C8H9O+ 1 121.0648 1.15
133.0648 C9H9O+ 1 133.0648 0.37
135.0804 C9H11O+ 1 135.0804 -0.31
137.0598 C8H9O2+ 1 137.0597 0.39
145.0648 C10H9O+ 1 145.0648 0.06
147.0444 C9H7O2+ 1 147.0441 2.2
149.0962 C10H13O+ 1 149.0961 0.73
161.0599 C10H9O2+ 1 161.0597 1.27
162.0676 C10H10O2+ 1 162.0675 0.55
163.0755 C10H11O2+ 1 163.0754 0.7
165.091 C10H13O2+ 1 165.091 -0.04
173.071 C10H9N2O+ 2 173.0709 0.58
179.0704 C10H11O3+ 1 179.0703 0.55
180.0782 C10H12O3+ 1 180.0781 0.63
189.0908 C12H13O2+ 1 189.091 -1.2
190.0985 C12H14O2+ 1 190.0988 -1.64
213.058 C10H13O3S+ 1 213.058 0.04
241.053 C11H13O4S+ 1 241.0529 0.47
259.0636 C11H15O5S+ 1 259.0635 0.46
287.0943 C13H19O5S+ 1 287.0948 -1.75
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
71.0492 5579.3 3
77.0385 3883.7 2
81.0005 4831.1 3
91.0543 6558.1 4
93.0699 34115.2 22
103.0544 8369.5 5
121.0649 1509771.1 999
133.0648 22453.3 14
135.0804 8464.4 5
137.0598 43918.7 29
145.0648 15522.9 10
147.0444 5658.6 3
149.0962 75485.4 49
161.0599 404627.1 267
162.0676 70448 46
163.0755 92463.3 61
165.091 3137.3 2
173.071 15903.3 10
179.0704 132063.7 87
180.0782 24992.7 16
189.0908 4367.6 2
190.0985 3017.3 1
213.058 12458 8
241.053 287524.6 190
259.0636 464978.3 307
287.0943 10620.4 7
//
