ACCESSION: MSBNK-Eawag-EA011713
RECORD_TITLE: Ethofumesate; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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: splash10-0kwf-3900000000-3f6386fcd3f5aca16639
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -1.26
55.0178 C3H3O+ 1 55.0178 -0.57
62.9899 CH3OS+ 1 62.9899 -0.19
65.0385 C5H5+ 1 65.0386 -1.02
71.0491 C4H7O+ 1 71.0491 -1
77.0386 C6H5+ 1 77.0386 0.3
78.0464 C6H6+ 1 78.0464 0.49
79.0543 C6H7+ 1 79.0542 0.42
81.0005 CH5O2S+ 1 81.0005 -0.33
81.0335 C5H5O+ 1 81.0335 0.48
81.0699 C6H9+ 1 81.0699 0.04
91.0543 C7H7+ 1 91.0542 0.37
93.0699 C7H9+ 1 93.0699 0.04
94.0414 C6H6O+ 1 94.0413 0.57
95.0491 C6H7O+ 1 95.0491 0.09
103.0543 C8H7+ 1 103.0542 0.42
105.0447 C6H5N2+ 1 105.0447 0.05
105.0699 C8H9+ 1 105.0699 0.32
106.0777 C8H10+ 1 106.0777 0.08
107.0491 C7H7O+ 1 107.0491 -0.01
109.0284 C6H5O2+ 1 109.0284 0.22
109.0648 C7H9O+ 1 109.0648 0.08
115.0543 C9H7+ 1 115.0542 0.38
116.0621 C9H8+ 1 116.0621 0.07
117.0699 C9H9+ 1 117.0699 0.11
119.0491 C8H7O+ 1 119.0491 0.07
121.0648 C8H9O+ 1 121.0648 0.24
123.044 C7H7O2+ 1 123.0441 -0.05
127.0542 C10H7+ 1 127.0542 0.18
133.0648 C9H9O+ 1 133.0648 0.07
134.0726 C9H10O+ 1 134.0726 0.03
135.0804 C9H11O+ 1 135.0804 -0.08
137.0597 C8H9O2+ 1 137.0597 0.25
143.0491 C10H7O+ 1 143.0491 -0.29
144.057 C10H8O+ 1 144.057 0.03
145.0649 C10H9O+ 1 145.0648 0.54
147.044 C9H7O2+ 1 147.0441 -0.04
155.0605 C10H7N2+ 2 155.0604 0.55
161.0597 C10H9O2+ 1 161.0597 -0.22
162.0675 C10H10O2+ 1 162.0675 -0.01
173.0709 C10H9N2O+ 2 173.0709 -0.11
185.0267 C8H9O3S+ 1 185.0267 0.1
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
53.0385 5353.3 21
55.0178 4209.5 16
62.9899 4038.9 16
65.0385 5108.4 20
71.0491 1520.9 6
77.0386 81270.9 324
78.0464 2815.2 11
79.0543 108962.1 435
81.0005 3429.1 13
81.0335 5288.2 21
81.0699 26330.7 105
91.0543 208732.4 833
93.0699 45513.6 181
94.0414 3880.3 15
95.0491 18686 74
103.0543 217955.7 870
105.0447 23291.6 93
105.0699 250052.1 999
106.0777 19398.1 77
107.0491 45359 181
109.0284 10100.4 40
109.0648 31924.3 127
115.0543 131069.2 523
116.0621 10743.1 42
117.0699 23554.4 94
119.0491 25751.9 102
121.0648 114417.8 457
123.044 16704.7 66
127.0542 4664.2 18
133.0648 96440 385
134.0726 56475 225
135.0804 12192.7 48
137.0597 29442.3 117
143.0491 9813 39
144.057 6183.3 24
145.0649 11724.3 46
147.044 16859.9 67
155.0605 7331.9 29
161.0597 17042 68
162.0675 10784.8 43
173.0709 7074.4 28
185.0267 1543.8 6
//
