ACCESSION: MSBNK-Eawag-EA011707
RECORD_TITLE: Ethofumesate; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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: splash10-0pec-3900000000-660df0551a7a18e0b659
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -0.88
55.0177 C3H3O+ 1 55.0178 -2.57
62.9898 CH3OS+ 1 62.9899 -1.3
65.0383 C5H5+ 1 65.0386 -4.25
68.997 C3HO2+ 1 68.9971 -0.95
71.0493 C4H7O+ 1 71.0491 2.09
77.0386 C6H5+ 1 77.0386 0.43
78.0464 C6H6+ 1 78.0464 -0.53
79.0543 C6H7+ 1 79.0542 0.55
81.0004 CH5O2S+ 1 81.0005 -1.32
81.0335 C5H5O+ 1 81.0335 0.23
81.0699 C6H9+ 1 81.0699 0.78
91.0543 C7H7+ 1 91.0542 0.81
93.0699 C7H9+ 1 93.0699 0.04
94.0413 C6H6O+ 1 94.0413 -0.7
95.0493 C6H7O+ 1 95.0491 1.14
103.0543 C8H7+ 1 103.0542 0.61
105.0445 C6H5N2+ 1 105.0447 -2.42
105.0699 C8H9+ 1 105.0699 0.51
106.0777 C8H10+ 1 106.0777 -0.49
107.0492 C7H7O+ 1 107.0491 0.55
109.0285 C6H5O2+ 1 109.0284 1.05
109.0649 C7H9O+ 1 109.0648 0.54
115.0543 C9H7+ 1 115.0542 0.46
116.0623 C9H8+ 1 116.0621 1.97
117.0699 C9H9+ 1 117.0699 0.37
119.0492 C8H7O+ 1 119.0491 0.24
121.0648 C8H9O+ 1 121.0648 0.32
123.0443 C7H7O2+ 1 123.0441 2.07
127.054 C10H7+ 1 127.0542 -1.55
133.0649 C9H9O+ 1 133.0648 0.52
134.0727 C9H10O+ 1 134.0726 0.47
135.0804 C9H11O+ 1 135.0804 -0.31
137.0596 C8H9O2+ 1 137.0597 -0.63
143.0497 C10H7O+ 1 143.0491 3.91
144.0572 C10H8O+ 1 144.057 1.48
145.0649 C10H9O+ 1 145.0648 0.61
147.0441 C9H7O2+ 1 147.0441 0.37
155.0599 C10H7N2+ 1 155.0604 -2.74
161.0596 C10H9O2+ 1 161.0597 -0.53
162.0678 C10H10O2+ 1 162.0675 1.41
173.071 C10H9N2O+ 2 173.0709 0.47
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
53.0385 9221.1 27
55.0177 7448.7 22
62.9898 3888 11
65.0383 10036.8 29
68.997 3823.5 11
71.0493 3835.8 11
77.0386 120426.6 359
78.0464 4741.2 14
79.0543 146858.4 438
81.0004 9925.2 29
81.0335 8398.8 25
81.0699 35823.6 106
91.0543 283940.3 847
93.0699 63712.9 190
94.0413 6389.8 19
95.0493 27318.4 81
103.0543 293070.6 874
105.0445 33451.4 99
105.0699 334619.8 999
106.0777 28974.3 86
107.0492 68370.8 204
109.0285 15870.2 47
109.0649 43909.4 131
115.0543 186912.4 558
116.0623 17268 51
117.0699 31708.8 94
119.0492 43566.6 130
121.0648 153010.6 456
123.0443 21615.6 64
127.054 5821.6 17
133.0649 139463 416
134.0727 82635.8 246
135.0804 20130.2 60
137.0596 36237.3 108
143.0497 9163.3 27
144.0572 9806.7 29
145.0649 17463 52
147.0441 24053.9 71
155.0599 12026.3 35
161.0596 35392.7 105
162.0678 13664.6 40
173.071 8999.6 26
//
