ACCESSION: MSBNK-Eawag-EA011704
RECORD_TITLE: Ethofumesate; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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: splash10-0229-0900000000-ca04afa0b4daf7b378b7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
71.049 C4H7O+ 1 71.0491 -1.71
77.0384 C6H5+ 1 77.0386 -2.29
81.0006 CH5O2S+ 1 81.0005 1.77
91.0545 C7H7+ 1 91.0542 2.56
93.0699 C7H9+ 1 93.0699 0.47
103.0541 C8H7+ 1 103.0542 -1.13
105.0699 C8H9+ 1 105.0699 0.32
109.0644 C7H9O+ 1 109.0648 -3.13
115.0541 C9H7+ 1 115.0542 -1.01
117.0698 C9H9+ 1 117.0699 -0.91
121.0649 C8H9O+ 1 121.0648 0.65
133.0648 C9H9O+ 1 133.0648 0.29
134.0726 C9H10O+ 1 134.0726 -0.05
135.0808 C9H11O+ 1 135.0804 2.73
137.0597 C8H9O2+ 1 137.0597 0.18
145.0648 C10H9O+ 1 145.0648 -0.15
147.0445 C9H7O2+ 1 147.0441 3.16
149.0962 C10H13O+ 1 149.0961 0.46
161.0598 C10H9O2+ 1 161.0597 0.83
162.0676 C10H10O2+ 1 162.0675 0.3
163.0755 C10H11O2+ 1 163.0754 0.7
173.071 C10H9N2O+ 2 173.0709 0.12
179.0703 C10H11O3+ 1 179.0703 0.11
180.0777 C10H12O3+ 1 180.0781 -2.09
190.0981 C12H14O2+ 1 190.0988 -4.06
213.0583 C10H13O3S+ 1 213.058 1.49
241.053 C11H13O4S+ 1 241.0529 0.26
259.0628 C11H15O5S+ 1 259.0635 -2.67
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
71.049 9186.2 7
77.0384 7466.3 5
81.0006 8006 6
91.0545 16701.6 12
93.0699 33701.7 26
103.0541 13087 10
105.0699 28679.9 22
109.0644 5214.3 4
115.0541 10379.6 8
117.0698 9547 7
121.0649 1293284 999
133.0648 150637.2 116
134.0726 17434.4 13
135.0808 19333.2 14
137.0597 197040.5 152
145.0648 39424.8 30
147.0445 10891 8
149.0962 57685.2 44
161.0598 812192.7 627
162.0676 213892.3 165
163.0755 83844.5 64
173.071 96182.9 74
179.0703 151339.4 116
180.0777 12567.5 9
190.0981 5363.2 4
213.0583 16856.4 13
241.053 50102.5 38
259.0628 12000.6 9
//
