ACCESSION: MSBNK-Eawag-EA011705
RECORD_TITLE: Ethofumesate; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 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-dbb538d359279a1af8a7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0384 C4H5+ 1 53.0386 -3.52
77.0384 C6H5+ 1 77.0386 -2.42
79.0543 C6H7+ 1 79.0542 1.05
81.0006 CH5O2S+ 1 81.0005 1.89
81.07 C6H9+ 1 81.0699 1.89
91.0542 C7H7+ 1 91.0542 -0.07
93.07 C7H9+ 1 93.0699 0.79
95.0494 C6H7O+ 1 95.0491 2.83
103.0542 C8H7+ 1 103.0542 -0.06
105.0699 C8H9+ 1 105.0699 0.03
107.0493 C7H7O+ 1 107.0491 1.39
107.0852 C8H11+ 1 107.0855 -3.43
109.0284 C6H5O2+ 1 109.0284 0.13
109.0647 C7H9O+ 1 109.0648 -0.65
115.0542 C9H7+ 1 115.0542 -0.23
117.0699 C9H9+ 1 117.0699 -0.14
119.0493 C8H7O+ 1 119.0491 1.17
121.0648 C8H9O+ 1 121.0648 -0.01
123.044 C7H7O2+ 1 123.0441 -0.62
133.0648 C9H9O+ 1 133.0648 0.14
134.0726 C9H10O+ 1 134.0726 0.03
135.0805 C9H11O+ 1 135.0804 0.21
137.0597 C8H9O2+ 1 137.0597 -0.26
143.049 C10H7O+ 1 143.0491 -0.85
145.0648 C10H9O+ 1 145.0648 -0.01
147.0442 C9H7O2+ 1 147.0441 1.25
149.0962 C10H13O+ 1 149.0961 0.59
155.0606 C10H7N2+ 2 155.0604 1.58
161.0597 C10H9O2+ 1 161.0597 -0.04
162.0675 C10H10O2+ 1 162.0675 -0.19
163.0753 C10H11O2+ 1 163.0754 -0.16
173.0709 C10H9N2O+ 2 173.0709 -0.34
179.0703 C10H11O3+ 1 179.0703 0.22
185.0268 C8H9O3S+ 1 185.0267 0.75
213.057 C10H13O3S+ 1 213.058 -4.65
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
53.0384 4379.4 5
77.0384 13826.6 16
79.0543 13106.2 15
81.0006 10198 12
81.07 15503.7 18
91.0542 59647.4 72
93.07 68309.3 83
95.0494 8598.6 10
103.0542 52449.1 64
105.0699 181439.8 221
107.0493 23752.7 28
107.0852 3792.4 4
109.0284 15953.4 19
109.0647 20528.1 25
115.0542 64762.9 79
117.0699 35513.2 43
119.0493 12310.4 15
121.0648 818601.9 999
123.044 9748.6 11
133.0648 318726.6 388
134.0726 89023.5 108
135.0805 42642.3 52
137.0597 225264.7 274
143.049 20722.4 25
145.0648 63323.8 77
147.0442 16422.5 20
149.0962 22929 27
155.0606 5955.9 7
161.0597 465927.4 568
162.0675 186493 227
163.0753 55291.3 67
173.0709 116314.5 141
179.0703 33389.2 40
185.0268 9633.8 11
213.057 4121 5
//
