ACCESSION: MSBNK-Eawag-EA253503
RECORD_TITLE: Dimethachlor ESA; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-00di-0090000000-c527f26066b0595e1d26
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  132.0803 C9H10N+ 1 132.0808 -3.83
  146.097 C10H12N+ 1 146.0964 3.79
  147.1043 C10H13N+ 1 147.1043 0.2
  148.112 C10H14N+ 1 148.1121 -0.78
  174.0914 C11H12NO+ 1 174.0913 0.06
  189.1149 C12H15NO+ 1 189.1148 0.34
  206.1177 C12H16NO2+ 1 206.1176 0.75
  252.0701 C12H14NO3S+ 1 252.0689 4.88
  270.0793 C12H16NO4S+ 1 270.0795 -0.58
  302.1056 C13H20NO5S+ 1 302.1057 -0.3
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  132.0803 57236.8 2
  146.097 21467.3 1
  147.1043 366737.1 18
  148.112 77986.9 3
  174.0914 305657.1 15
  189.1149 205464.8 10
  206.1177 59251.1 2
  252.0701 25751.5 1
  270.0793 19900387.5 999
  302.1056 246111.4 12
//