ACCESSION: MSBNK-Athens_Univ-AU255503
RECORD_TITLE: Dimethachlor ESA; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2019.05.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2555
CH$NAME: Dimethachlor ESA
CH$NAME: 2-[(2,6-Dimethylphenyl)(2-methoxyethyl)amino]-2-oxoethanesulfonic acid
CH$NAME: 2-[N-(2-methoxyethyl)-2,6-dimethylanilino]-2-oxoethanesulfonic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H19NO5S
CH$EXACT_MASS: 301.0983937
CH$SMILES: COCCN(C(=O)CS(O)(=O)=O)C1=C(C)C=CC=C1C
CH$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$LINK: CHEBI
83484
CH$LINK: PUBCHEM
CID:86290104
CH$LINK: INCHIKEY
RVSCDWJKJDBFRS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
28290251
CH$LINK: COMPTOX
DTXSID20891457
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.706 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 212.1504
MS$FOCUSED_ION: PRECURSOR_M/Z 302.1057
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-00di-0930000000-77b5a33f3b29e0b5d5d0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
117.0558 C5H9O3+ 3 117.0546 9.96
131.0692 C6H11O3+ 1 131.0703 -8.23
132.0799 C9H10N+ 3 132.0808 -6.95
133.0827 C8[13]CH10N+ 1 133.0847 -15.03
145.0862 C7H13O3+ 3 145.0859 1.66
146.0954 C10H12N+ 3 146.0964 -6.71
147.1031 C10H13N+ 3 147.1043 -8.02
148.1094 C7H16O3+ 3 148.1094 0.23
149.1126 C6[13]CH16O3+ 1 149.1133 -4.61
156.0888 CH18NO5S+ 2 156.09 -7.78
159.1025 C8H15O3+ 3 159.1016 5.84
174.0899 C11H12NO+ 3 174.0913 -7.99
175.0933 C10[13]CH12NO+ 1 175.0952 -10.96
189.1128 C9H17O4+ 2 189.1121 3.71
190.1211 C9H18O4+ 2 190.12 5.94
204.1027 C6H20O5S+ 4 204.1026 0.56
206.1171 C12H16NO2+ 4 206.1176 -2.27
252.0654 C12H14NO3S+ 1 252.0689 -13.83
270.0796 C12H16NO4S+ 1 270.0795 0.5
271.0826 C11[13]CH16NO4S+ 1 271.0834 -2.77
272.0789 C12H16NO4[34]S+ 1 272.0758 11.4
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
117.0558 420 28
131.0692 420 28
132.0799 8616 578
133.0827 1284 86
145.0862 492 33
146.0954 2152 144
147.1031 8632 579
148.1094 2424 162
149.1126 328 22
156.0888 384 25
159.1025 624 41
174.0899 14888 999
175.0933 2260 151
189.1128 1160 77
190.1211 416 27
204.1027 512 34
206.1171 844 56
252.0654 640 42
270.0796 10408 698
271.0826 1872 125
272.0789 664 44
//
