ACCESSION: MSBNK-Eawag-EA011712
RECORD_TITLE: Ethofumesate; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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: splash10-05gl-1900000000-5cefc05b81ffbb6cded9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0178 C3H3O+ 1 55.0178 -1.11
65.0386 C5H5+ 1 65.0386 0.21
68.9972 C3HO2+ 1 68.9971 1.22
71.0491 C4H7O+ 1 71.0491 -0.72
77.0386 C6H5+ 1 77.0386 0.56
79.0543 C6H7+ 1 79.0542 0.55
81.0006 CH5O2S+ 1 81.0005 0.9
81.0336 C5H5O+ 1 81.0335 1.96
81.0699 C6H9+ 1 81.0699 0.16
91.0543 C7H7+ 1 91.0542 0.37
93.0699 C7H9+ 1 93.0699 0.36
95.0491 C6H7O+ 1 95.0491 -0.01
103.0542 C8H7+ 1 103.0542 0.23
105.0699 C8H9+ 1 105.0699 0.51
106.0777 C8H10+ 1 106.0777 0.08
107.0491 C7H7O+ 1 107.0491 -0.29
109.0285 C6H5O2+ 1 109.0284 0.68
109.0648 C7H9O+ 1 109.0648 0.26
115.0542 C9H7+ 1 115.0542 0.12
116.0622 C9H8+ 1 116.0621 0.93
117.0699 C9H9+ 1 117.0699 -0.06
119.0491 C8H7O+ 1 119.0491 -0.35
121.0649 C8H9O+ 1 121.0648 0.48
123.0441 C7H7O2+ 1 123.0441 0.28
127.0546 C10H7+ 1 127.0542 2.55
133.0648 C9H9O+ 1 133.0648 0.29
134.0726 C9H10O+ 1 134.0726 0.18
135.0804 C9H11O+ 1 135.0804 -0.01
137.0597 C8H9O2+ 1 137.0597 0.1
138.0672 C8H10O2+ 1 138.0675 -2.47
143.0492 C10H7O+ 1 143.0491 0.13
144.0568 C10H8O+ 1 144.057 -1.22
145.0648 C10H9O+ 1 145.0648 -0.08
147.044 C9H7O2+ 1 147.0441 -0.04
149.0965 C10H13O+ 1 149.0961 2.87
155.0605 C10H7N2+ 2 155.0604 0.61
160.0522 C10H8O2+ 1 160.0519 1.99
161.0598 C10H9O2+ 1 161.0597 0.52
162.0675 C10H10O2+ 1 162.0675 -0.01
163.0754 C10H11O2+ 1 163.0754 0.33
173.071 C10H9N2O+ 2 173.0709 0.29
185.0268 C8H9O3S+ 1 185.0267 0.59
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
55.0178 4693.3 13
65.0386 2171 6
68.9972 1874.3 5
71.0491 5541.1 15
77.0386 28694 81
79.0543 52964.1 150
81.0006 5536.4 15
81.0336 2264.8 6
81.0699 22260.2 63
91.0543 135631.6 386
93.0699 79658.1 226
95.0491 15662.7 44
103.0542 141026.8 401
105.0699 280808.9 800
106.0777 15920.3 45
107.0491 38955.7 110
109.0285 15347.3 43
109.0648 34912 99
115.0542 112684.5 321
116.0622 8166.4 23
117.0699 33887.7 96
119.0491 22185.7 63
121.0649 350626.5 999
123.0441 13488.3 38
127.0546 2332.9 6
133.0648 206020.3 586
134.0726 112203.5 319
135.0804 31253.6 89
137.0597 97679.6 278
138.0672 2916.5 8
143.0492 19518.5 55
144.0568 6545.7 18
145.0648 29669.7 84
147.044 24884.7 70
149.0965 4612.1 13
155.0605 9785.7 27
160.0522 2782.2 7
161.0598 110864.1 315
162.0675 55619.3 158
163.0754 14991.2 42
173.071 39867.2 113
185.0268 2576.6 7
//
