ACCESSION: MSBNK-Eawag-EA253564
RECORD_TITLE: Dimethachlor ESA; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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$FOCUSED_ION: BASE_PEAK 300.0909
MS$FOCUSED_ION: PRECURSOR_M/Z 300.0911
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$SPLASH: splash10-00di-0900000000-6cab880cdb77d16d72df
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  76.9702 CHO2S- 1 76.9703 -0.7
  79.9574 O3S- 1 79.9574 0.58
  120.96 C2HO4S- 1 120.9601 -0.52
  130.066 C9H8N- 1 130.0662 -2.02
  144.0816 C10H10N- 1 144.0819 -1.96
  146.0973 C10H12N- 1 146.0975 -1.53
  162.9946 C4H5NO4S- 1 162.9945 0.69
  178.0177 C5H8NO4S- 1 178.018 -1.59
  178.1236 C11H16NO- 1 178.1237 -0.83
  186.0915 C12H12NO- 1 186.0924 -4.93
  204.1025 C12H14NO2- 1 204.103 -2.26
  236.1296 C13H18NO3- 1 236.1292 1.62
  268.0647 C12H14NO4S- 1 268.0649 -0.9
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  76.9702 18278 7
  79.9574 3960.4 1
  120.96 2514951.8 999
  130.066 9341.7 3
  144.0816 7960.3 3
  146.0973 190386.6 75
  162.9946 10295.4 4
  178.0177 95779.8 38
  178.1236 29375.9 11
  186.0915 4763.2 1
  204.1025 35499.4 14
  236.1296 8129.1 3
  268.0647 86744.1 34
//