ACCESSION: MSBNK-Eawag-EA011706
RECORD_TITLE: Ethofumesate; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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 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: splash10-05gl-1900000000-f9a702f8477c07e7b3aa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -0.88
55.018 C3H3O+ 1 55.0178 2.89
65.0388 C5H5+ 1 65.0386 4.2
68.9971 C3HO2+ 1 68.9971 0.21
77.0386 C6H5+ 1 77.0386 0.56
78.0467 C6H6+ 1 78.0464 3.57
79.0543 C6H7+ 1 79.0542 1.31
81.0006 CH5O2S+ 1 81.0005 1.27
81.0334 C5H5O+ 1 81.0335 -0.76
81.0699 C6H9+ 1 81.0699 0.41
91.0543 C7H7+ 1 91.0542 1.24
93.07 C7H9+ 1 93.0699 1.11
95.0492 C6H7O+ 1 95.0491 0.62
103.0544 C8H7+ 1 103.0542 1.39
105.07 C8H9+ 1 105.0699 1.08
106.0778 C8H10+ 1 106.0777 1.21
107.0493 C7H7O+ 1 107.0491 1.86
107.0851 C8H11+ 1 107.0855 -3.8
109.0285 C6H5O2+ 1 109.0284 0.41
109.0649 C7H9O+ 1 109.0648 0.72
115.0544 C9H7+ 1 115.0542 1.33
116.062 C9H8+ 1 116.0621 -0.45
117.07 C9H9+ 1 117.0699 0.71
119.0493 C8H7O+ 1 119.0491 0.91
121.0649 C8H9O+ 1 121.0648 1.23
123.0443 C7H7O2+ 1 123.0441 1.58
133.065 C9H9O+ 1 133.0648 1.19
134.0728 C9H10O+ 1 134.0726 1
135.0805 C9H11O+ 1 135.0804 0.51
137.0598 C8H9O2+ 1 137.0597 0.39
138.068 C8H10O2+ 1 138.0675 3.25
143.0494 C10H7O+ 1 143.0491 2.09
144.0569 C10H8O+ 1 144.057 -0.53
145.0649 C10H9O+ 1 145.0648 0.47
147.0441 C9H7O2+ 1 147.0441 0.3
149.0963 C10H13O+ 1 149.0961 1.47
155.0605 C10H7N2+ 2 155.0604 0.87
161.0599 C10H9O2+ 1 161.0597 1.08
162.0677 C10H10O2+ 1 162.0675 0.86
163.0753 C10H11O2+ 1 163.0754 -0.16
173.0711 C10H9N2O+ 2 173.0709 1.04
185.0272 C8H9O3S+ 1 185.0267 2.8
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
53.0385 3661 8
55.018 4405.1 9
65.0388 3928.4 8
68.9971 3828.5 8
77.0386 41255.3 90
78.0467 3283.8 7
79.0543 67411.9 148
81.0006 15053.5 33
81.0334 3561.5 7
81.0699 31283.1 68
91.0543 179283.9 395
93.07 94818 208
95.0492 15441.1 34
103.0544 180403.7 397
105.07 356111.8 784
106.0778 18671.7 41
107.0493 52405.9 115
107.0851 3863.1 8
109.0285 26939 59
109.0649 39918.9 87
115.0544 140360.4 309
116.062 12122.5 26
117.07 46880.6 103
119.0493 31214.9 68
121.0649 453356.4 999
123.0443 20724 45
133.065 283486.6 624
134.0728 126628.2 279
135.0805 36016 79
137.0598 123688.8 272
138.068 3826.2 8
143.0494 25495 56
144.0569 13020.3 28
145.0649 36125.5 79
147.0441 25730.5 56
149.0963 5055.9 11
155.0605 14094.3 31
161.0599 132946.5 292
162.0677 70961.2 156
163.0753 17533 38
173.0711 51609.3 113
185.0272 5828.9 12
//
