ACCESSION: MSBNK-Eawag-EA011711
RECORD_TITLE: Ethofumesate; 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 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 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 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: splash10-0229-0900000000-1e1da4d5536b21543762
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0178 C3H3O+ 1 55.0178 -0.93
62.9898 CH3OS+ 1 62.9899 -1.46
71.0491 C4H7O+ 1 71.0491 -0.3
77.0385 C6H5+ 1 77.0386 -0.73
79.0542 C6H7+ 1 79.0542 -0.21
81.0005 CH5O2S+ 1 81.0005 0.66
81.0699 C6H9+ 1 81.0699 -0.33
91.0542 C7H7+ 1 91.0542 -0.07
93.0699 C7H9+ 1 93.0699 0.36
95.0492 C6H7O+ 1 95.0491 0.2
103.0542 C8H7+ 1 103.0542 0.03
105.0699 C8H9+ 1 105.0699 0.32
106.0777 C8H10+ 1 106.0777 0.45
107.0491 C7H7O+ 1 107.0491 0.08
109.0284 C6H5O2+ 1 109.0284 -0.24
109.0648 C7H9O+ 1 109.0648 -0.1
115.0542 C9H7+ 1 115.0542 0.2
116.0626 C9H8+ 1 116.0621 4.64
117.0699 C9H9+ 1 117.0699 0.28
119.0492 C8H7O+ 1 119.0491 0.75
121.0649 C8H9O+ 1 121.0648 0.57
123.0441 C7H7O2+ 1 123.0441 0.2
133.0649 C9H9O+ 1 133.0648 0.44
134.0726 C9H10O+ 1 134.0726 -0.05
135.0805 C9H11O+ 1 135.0804 0.21
137.0597 C8H9O2+ 1 137.0597 0.25
138.0677 C8H10O2+ 1 138.0675 1.3
143.0492 C10H7O+ 1 143.0491 0.27
144.057 C10H8O+ 1 144.057 0.51
145.0649 C10H9O+ 1 145.0648 0.47
147.0442 C9H7O2+ 1 147.0441 0.64
149.096 C10H13O+ 1 149.0961 -0.35
155.0606 C10H7N2+ 2 155.0604 1.13
160.0516 C10H8O2+ 1 160.0519 -1.88
161.0598 C10H9O2+ 1 161.0597 0.65
162.0676 C10H10O2+ 1 162.0675 0.12
163.0754 C10H11O2+ 1 163.0754 0.15
173.071 C10H9N2O+ 2 173.0709 0.35
179.0702 C10H11O3+ 1 179.0703 -0.12
185.026 C8H9O3S+ 1 185.0267 -3.79
213.0578 C10H13O3S+ 1 213.058 -0.85
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
55.0178 5563.3 7
62.9898 2551.3 3
71.0491 5701.5 7
77.0385 12631.5 17
79.0542 11257.8 15
81.0005 10208.3 13
81.0699 12078.2 16
91.0542 51276.2 69
93.0699 67326.3 91
95.0492 5952 8
103.0542 47222.1 63
105.0699 151526 204
106.0777 3393.2 4
107.0491 22219.1 30
109.0284 14300.8 19
109.0648 17480 23
115.0542 48050.1 64
116.0626 4511.6 6
117.0699 29696.3 40
119.0492 10535.6 14
121.0649 738594.2 999
123.0441 16533.9 22
133.0649 265872.5 359
134.0726 80579.4 108
135.0805 36188.2 48
137.0597 195570.3 264
138.0677 6675.1 9
143.0492 13058.1 17
144.057 2146.8 2
145.0649 50819.6 68
147.0442 13389.8 18
149.096 16263.1 21
155.0606 4828.4 6
160.0516 2916.5 3
161.0598 400666.7 541
162.0676 159784.1 216
163.0754 57304.5 77
173.071 101367.3 137
179.0702 25493.7 34
185.026 4032.1 5
213.0578 4494.1 6
//
