ACCESSION: MSBNK-Eawag-EA026064
RECORD_TITLE: Dimethenamide 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 260

CH$NAME: Dimethenamide ESA
CH$NAME: 2-[(2,4-Dimethyl-3-thienyl)(1-methoxy-2-propanyl)amino]-2-oxoethanesulfonic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₉NO₅S₂
CH$EXACT_MASS: 321.0705
CH$SMILES: S(C=C1C)C(C)=C1N(C(=O)CS(=O)(=O)O)C(COC)C
CH$IUPAC: InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17)
CH$LINK: PUBCHEM CID:6426850
CH$LINK: INCHIKEY YMYKMSAZEZQEER-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4932270
CH$LINK: COMPTOX DTXSID50891445

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 6.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 320.0627
MS$FOCUSED_ION: PRECURSOR_M/Z 320.0632
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$SPLASH: splash10-00di-0910000000-02db4087bb82000689fb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  76.9702 CHO2S- 1 76.9703 -1.22
  120.9601 C2HO4S- 1 120.9601 -0.11
  127.0223 C6H7OS- 1 127.0223 0.16
  166.0694 C9H12NS- 1 166.0696 -1.41
  192.0337 C6H10NO4S- 1 192.0336 0.56
  198.0955 C10H16NOS- 1 198.0958 -1.51
  224.0747 C11H14NO2S- 1 224.0751 -1.53
  229.9954 C8H8NO3S2- 1 229.9951 1.4
  246.9983 C8H9NO4S2- 1 246.9978 1.67
  248.0055 C8H10NO4S2- 1 248.0057 -0.58
  256.1007 C12H18NO3S- 1 256.1013 -2.26
  288.0367 C11H14NO4S2- 1 288.037 -1.05
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  76.9702 29221.8 4
  120.9601 6458894 999
  127.0223 12353.2 1
  166.0694 241992.4 37
  192.0337 36163.7 5
  198.0955 90063.7 13
  224.0747 150360.2 23
  229.9954 17371.7 2
  246.9983 19943.4 3
  248.0055 206347.8 31
  256.1007 49092.5 7
  288.0367 501032.8 77
//