ACCESSION: MSBNK-Eawag-EA253504
RECORD_TITLE: Dimethachlor ESA; LC-ESI-ITFT; MS2; CE: 45%; 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 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 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 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-0960000000-8d42ce5138d057d1a640
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.0495 C4H6N+ 1 68.0495 0.8
130.0776 C10H10+ 1 130.0777 -0.47
131.0729 C9H9N+ 1 131.073 -0.69
131.0859 C10H11+ 1 131.0855 2.92
132.0808 C9H10N+ 1 132.0808 0.41
145.0886 C10H11N+ 1 145.0886 -0.14
146.0965 C10H12N+ 1 146.0964 0.78
147.1044 C10H13N+ 1 147.1043 0.88
148.1121 C10H14N+ 1 148.1121 -0.11
159.1042 C11H13N+ 1 159.1043 -0.13
160.1119 C11H14N+ 1 160.1121 -1.22
174.0916 C11H12NO+ 1 174.0913 1.38
188.1071 C12H14NO+ 1 188.107 0.64
189.1149 C12H15NO+ 1 189.1148 0.45
190.1227 C12H16NO+ 1 190.1226 0.37
204.1021 C12H14NO2+ 1 204.1019 1
206.1176 C12H16NO2+ 1 206.1176 0.12
252.0692 C12H14NO3S+ 1 252.0689 1.07
270.0797 C12H16NO4S+ 1 270.0795 0.91
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
68.0495 140758.4 15
130.0776 20686 2
131.0729 14921.6 1
131.0859 10488.8 1
132.0808 1767314.3 200
145.0886 65768 7
146.0965 344746.8 39
147.1044 4324758.6 489
148.1121 750740.2 84
159.1042 121050.9 13
160.1119 42876.5 4
174.0916 4659503.9 527
188.1071 20139.1 2
189.1149 687760.6 77
190.1227 96816.1 10
204.1021 64149.7 7
206.1176 373748.8 42
252.0692 149299.3 16
270.0797 8826271.2 999
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