ACCESSION: MSBNK-Eawag-EA011813
RECORD_TITLE: Ethofumesate-2-keto; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$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$SPLASH: splash10-00fu-4900000000-304fea27c87ca9a65162
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
66.0464 C5H6+ 1 66.0464 -0.02
67.0542 C5H7+ 1 67.0542 0.05
77.0386 C6H5+ 1 77.0386 -0.09
79.0542 C6H7+ 1 79.0542 -0.08
91.0542 C7H7+ 1 91.0542 -0.51
93.0699 C7H9+ 1 93.0699 0.25
94.0413 C6H6O+ 1 94.0413 0.15
95.049 C6H7O+ 1 95.0491 -1.17
103.0542 C8H7+ 1 103.0542 -0.36
104.0621 C8H8+ 1 104.0621 0.08
105.0447 C6H5N2+ 1 105.0447 -0.04
105.0699 C8H9+ 1 105.0699 0.41
107.0491 C7H7O+ 1 107.0491 -0.2
121.0648 C8H9O+ 1 121.0648 0.15
122.0726 C8H10O+ 1 122.0726 0.03
123.044 C7H7O2+ 1 123.0441 -0.29
131.0491 C9H7O+ 1 131.0491 -0.54
132.0569 C9H8O+ 1 132.057 -0.35
135.044 C8H7O2+ 1 135.0441 -0.34
149.0597 C9H9O2+ 1 149.0597 0.23
160.0521 C10H8O2+ 1 160.0519 1.18
163.0389 C9H7O3+ 1 163.039 -0.37
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
66.0464 1736.2 149
67.0542 1767.3 151
77.0386 9455.6 812
79.0542 10813.7 928
91.0542 7179.5 616
93.0699 4519.7 388
94.0413 5891 505
95.049 1296.6 111
103.0542 11631 999
104.0621 1348.7 115
105.0447 2571.9 220
105.0699 3946.7 338
107.0491 9136.8 784
121.0648 7202.5 618
122.0726 6373.2 547
123.044 9702.2 833
131.0491 3745.2 321
132.0569 7334 629
135.044 4208.6 361
149.0597 3370.9 289
160.0521 2547.8 218
163.0389 3821 328
//
