ACCESSION: MSBNK-Eawag-EA011806
RECORD_TITLE: Ethofumesate-2-keto; LC-ESI-ITFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-00fr-2900000000-3bac9798f032f98734e5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0387 C6H5+ 1 77.0386 1.86
78.9851 CH3O2S+ 1 78.9848 3.33
79.0542 C6H7+ 1 79.0542 0.3
91.0542 C7H7+ 1 91.0542 -0.84
93.0699 C7H9+ 1 93.0699 -0.07
94.0413 C6H6O+ 1 94.0413 -0.17
103.0542 C8H7+ 1 103.0542 0.23
105.045 C6H5N2+ 1 105.0447 2.72
105.0699 C8H9+ 1 105.0699 0.13
107.0491 C7H7O+ 1 107.0491 -0.48
115.0542 C9H7+ 1 115.0542 -0.32
121.0648 C8H9O+ 1 121.0648 0.32
122.0726 C8H10O+ 1 122.0726 -0.22
123.044 C7H7O2+ 1 123.0441 -0.05
131.049 C9H7O+ 1 131.0491 -0.77
132.0569 C9H8O+ 1 132.057 -0.65
133.0649 C9H9O+ 1 133.0648 0.67
135.044 C8H7O2+ 1 135.0441 -0.56
149.0598 C9H9O2+ 1 149.0597 0.3
150.0671 C9H10O2+ 1 150.0675 -2.74
160.0518 C10H8O2+ 1 160.0519 -0.44
161.0596 C10H9O2+ 1 161.0597 -0.91
163.0389 C9H7O3+ 1 163.039 -0.56
177.0544 C10H9O3+ 1 177.0546 -1.47
201.0217 C8H9O4S+ 1 201.0216 0.37
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
77.0387 12430.1 288
78.9851 3467.3 80
79.0542 26298.6 610
91.0542 15740 365
93.0699 15581.5 361
94.0413 17793.8 413
103.0542 31107.9 722
105.045 5050.9 117
105.0699 21003.6 487
107.0491 18589.4 431
115.0542 10158.3 235
121.0648 32936.7 764
122.0726 24436.9 567
123.044 39108.2 907
131.049 13913.8 322
132.0569 21041.9 488
133.0649 7297.7 169
135.044 20768.7 482
149.0598 43038.2 999
150.0671 16327.6 378
160.0518 23715.3 550
161.0596 6673.2 154
163.0389 18817.2 436
177.0544 26214.7 608
201.0217 15045.5 349
//
