ACCESSION: MSBNK-Eawag-EA011811
RECORD_TITLE: Ethofumesate-2-keto; LC-ESI-ITFT; MS2; CE: 60%; 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 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$MASS_SPECTROMETRY: RESOLUTION 15000
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.0 min
AC$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$SPLASH: splash10-0fba-0910000000-34f09e3523ae786ef9bf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.0543 C6H7+ 1 79.0542 0.67
91.0545 C7H7+ 1 91.0542 3.33
93.0699 C7H9+ 1 93.0699 0.14
94.0414 C6H6O+ 1 94.0413 1.21
103.0541 C8H7+ 1 103.0542 -1.03
105.0698 C8H9+ 1 105.0699 -0.73
107.0493 C7H7O+ 1 107.0491 1.67
121.0648 C8H9O+ 1 121.0648 -0.18
122.0726 C8H10O+ 1 122.0726 -0.46
123.0441 C7H7O2+ 1 123.0441 0.36
132.0569 C9H8O+ 1 132.057 -0.65
133.0647 C9H9O+ 1 133.0648 -0.39
135.0436 C8H7O2+ 1 135.0441 -3.15
149.0596 C9H9O2+ 1 149.0597 -0.71
150.0674 C9H10O2+ 1 150.0675 -0.61
159.0443 C10H7O2+ 1 159.0441 1.66
160.0519 C10H8O2+ 1 160.0519 -0.19
161.0595 C10H9O2+ 1 161.0597 -1.53
163.0388 C9H7O3+ 1 163.039 -1.11
177.0544 C10H9O3+ 1 177.0546 -1.08
178.0622 C10H10O3+ 1 178.0624 -1.38
201.0215 C8H9O4S+ 1 201.0216 -0.38
229.0523 C10H13O4S+ 1 229.0529 -2.65
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
79.0543 4285.2 86
91.0545 3031.3 60
93.0699 3311.3 66
94.0414 2986.3 59
103.0541 5108.8 102
105.0698 10306.7 207
107.0493 1968.3 39
121.0648 12516.9 251
122.0726 6916.9 138
123.0441 12495.2 250
132.0569 5365 107
133.0647 3757.1 75
135.0436 2965 59
149.0596 35200.6 707
150.0674 15951 320
159.0443 3011.8 60
160.0519 20406.6 409
161.0595 8699.7 174
163.0388 5988.2 120
177.0544 49738.1 999
178.0622 8766.3 176
201.0215 29754.1 597
229.0523 2311.5 46
//
