ACCESSION: MSBNK-Eawag-EA253510
RECORD_TITLE: Dimethachlor ESA; LC-ESI-ITFT; MS2; CE: 45%; 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 2535
CH$NAME: Dimethachlor ESA
CH$NAME: 2-[(2,6-dimethylphenyl)(2-methoxyethyl)amino]-2-oxoethanesulfonic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H19NO5S
CH$EXACT_MASS: 301.0984
CH$SMILES: CC1=C(N(C(CS(O)(=O)=O)=O)CCOC)C(C)=CC=C1
CH$IUPAC: InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18)
CH$LINK: INCHIKEY
RVSCDWJKJDBFRS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
28290251
CH$LINK: COMPTOX
DTXSID20891457
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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 5.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 302.1064
MS$FOCUSED_ION: PRECURSOR_M/Z 302.1057
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: splash10-00di-0960000000-57dc96939c7e031ec89e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.0495 C4H6N+ 1 68.0495 0.65
130.0777 C10H10+ 1 130.0777 0.22
131.0732 C9H9N+ 1 131.073 2.21
131.0856 C10H11+ 1 131.0855 0.86
132.0809 C9H10N+ 1 132.0808 1.09
144.0802 C10H10N+ 1 144.0808 -4.2
145.0887 C10H11N+ 1 145.0886 0.82
146.0966 C10H12N+ 1 146.0964 0.85
147.1043 C10H13N+ 1 147.1043 0.47
148.1121 C10H14N+ 1 148.1121 0.3
159.1043 C11H13N+ 1 159.1043 0.56
160.1121 C11H14N+ 1 160.1121 -0.04
174.0914 C11H12NO+ 1 174.0913 0.46
188.107 C12H14NO+ 1 188.107 0.21
189.1149 C12H15NO+ 1 189.1148 0.5
190.1226 C12H16NO+ 1 190.1226 -0.11
204.102 C12H14NO2+ 1 204.1019 0.46
206.1176 C12H16NO2+ 1 206.1176 0.41
252.069 C12H14NO3S+ 1 252.0689 0.31
270.0794 C12H16NO4S+ 1 270.0795 -0.35
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
68.0495 118937.1 15
130.0777 21469.7 2
131.0732 13193 1
131.0856 15770.6 2
132.0809 1577664.4 211
144.0802 10639.8 1
145.0887 68942.2 9
146.0966 330923.2 44
147.1043 3768831.5 505
148.1121 679181.2 91
159.1043 123405.5 16
160.1121 47591.6 6
174.0914 4099913.2 550
188.107 18011.2 2
189.1149 621660.7 83
190.1226 90717.8 12
204.102 52197.9 7
206.1176 344965.2 46
252.069 117706.9 15
270.0794 7443711.1 999
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