ACCESSION: MSBNK-Athens_Univ-AU204353
RECORD_TITLE: Dimethachlor-ESA; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M-H]-
DATE: 2016.02.27
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2043

CH$NAME: Dimethachlor-ESA
CH$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)c1c(C)cccc1C
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: CAS 50563-36-5
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 NEGATIVE
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 5.083 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 300.0905
MS$FOCUSED_ION: PRECURSOR_M/Z 300.0911
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10

PK$SPLASH: splash10-00di-0900000000-ce6493eb2a3eba6da1c8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
120.9602 C2HO4S- 1 120.9601 0.68
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
120.9602 320 999
//