ACCESSION: MSBNK-Eawag-EA011805
RECORD_TITLE: Ethofumesate-2-keto; LC-ESI-ITFT; MS2; CE: 60%; 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 118
CH$NAME: Ethofumesate-2-keto
CH$NAME: 3,3-Dimethyl-2-oxo-2,3-dihydrobenzofurane-5-yl methane sulfonate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C11H12O5S
CH$EXACT_MASS: 256.0405
CH$SMILES: CS(=O)(=O)Oc1cc2c(cc1)OC(=O)C2(C)C
CH$IUPAC: InChI=1S/C11H12O5S/c1-11(2)8-6-7(16-17(3,13)14)4-5-9(8)15-10(11)12/h4-6H,1-3H3
CH$LINK: PUBCHEM
CID:590774
CH$LINK: INCHIKEY
CXWYCAYNZXSHTF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
513569
CH$LINK: COMPTOX
DTXSID90343594
AC$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 60 % (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$CHROMATOGRAPHY: RETENTION_TIME 6.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 297.0411
MS$FOCUSED_ION: PRECURSOR_M/Z 257.0478
MS$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$SPLASH: splash10-0fb9-0910000000-6c8f02e1cabc5164c996
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0385 C6H5+ 1 77.0386 -1.25
79.0543 C6H7+ 1 79.0542 0.8
91.0542 C7H7+ 1 91.0542 0.26
93.0698 C7H9+ 1 93.0699 -0.39
94.0412 C6H6O+ 1 94.0413 -0.92
103.0543 C8H7+ 1 103.0542 1.1
105.0698 C8H9+ 1 105.0699 -0.44
107.0491 C7H7O+ 1 107.0491 -0.48
108.0566 C7H8O+ 1 108.057 -3.57
115.0539 C9H7+ 1 115.0542 -3.1
121.0647 C8H9O+ 1 121.0648 -0.75
122.0726 C8H10O+ 1 122.0726 -0.3
123.044 C7H7O2+ 1 123.0441 -0.21
131.0494 C9H7O+ 1 131.0491 1.75
132.057 C9H8O+ 1 132.057 0.1
133.0648 C9H9O+ 1 133.0648 0.14
135.0438 C8H7O2+ 1 135.0441 -1.82
149.0597 C9H9O2+ 1 149.0597 -0.17
150.0675 C9H10O2+ 1 150.0675 -0.21
159.0443 C10H7O2+ 1 159.0441 1.28
160.0518 C10H8O2+ 1 160.0519 -0.51
161.0597 C10H9O2+ 1 161.0597 -0.04
163.039 C9H7O3+ 1 163.039 -0.06
177.0547 C10H9O3+ 1 177.0546 0.22
178.0623 C10H10O3+ 1 178.0624 -0.71
179.0705 C10H11O3+ 1 179.0703 1.23
201.0216 C8H9O4S+ 1 201.0216 -0.18
229.0531 C10H13O4S+ 1 229.0529 0.85
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
77.0385 5138.5 35
79.0543 5699.6 39
91.0542 6292.1 43
93.0698 11715 81
94.0412 6669.7 46
103.0543 16723.4 116
105.0698 25313.3 176
107.0491 11207.4 78
108.0566 3053.7 21
115.0539 4901.1 34
121.0647 39877.6 277
122.0726 12307.6 85
123.044 37021.5 257
131.0494 7845.7 54
132.057 13203.3 91
133.0648 12096.1 84
135.0438 16959 118
149.0597 82784.3 576
150.0675 41949.1 292
159.0443 9342.5 65
160.0518 47253.7 329
161.0597 25689.9 178
163.039 20882.8 145
177.0547 143405 999
178.0623 25961.5 180
179.0705 6472.4 45
201.0216 69201.7 482
229.0531 8708.6 60
//
