ACCESSION: MSBNK-Eawag-EA026009
RECORD_TITLE: Dimethenamide ESA; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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 6.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 322.0788
MS$FOCUSED_ION: PRECURSOR_M/Z 322.0777
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$SPLASH: splash10-0006-0090000000-e0faa9826e40f579cc19
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  73.0648 C4H9O+ 1 73.0648 0.67
  128.053 C6H10NS+ 1 128.0528 1.51
  150.0497 C9H10S+ 1 150.0498 -0.62
  151.0575 C9H11S+ 1 151.0576 -0.38
  152.0529 C8H10NS+ 1 152.0528 0.35
  166.0685 C9H12NS+ 1 166.0685 -0.16
  167.0764 C9H13NS+ 1 167.0763 0.47
  168.0842 C9H14NS+ 1 168.0841 0.26
  170.0635 C8H12NOS+ 1 170.0634 0.7
  209.087 C11H15NOS+ 1 209.0869 0.35
  210.095 C11H16NOS+ 1 210.0947 1.33
  226.0896 C11H16NO2S+ 1 226.0896 -0.03
  250.0203 C8H12NO4S2+ 1 250.0202 0.13
  290.0514 C11H16NO4S2+ 1 290.0515 -0.4
  322.0771 C12H20NO5S2+ 1 322.0777 -2.11
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  73.0648 28216.7 5
  128.053 6234.6 1
  150.0497 8297.1 1
  151.0575 5671.8 1
  152.0529 6106.6 1
  166.0685 56908.9 10
  167.0764 17926 3
  168.0842 95230.1 17
  170.0635 6609.3 1
  209.087 65008.1 12
  210.095 893078.2 165
  226.0896 14189.8 2
  250.0203 18415.7 3
  290.0514 5380852.2 999
  322.0771 39734.7 7
//