ACCESSION: MSBNK-Eawag-EA026003
RECORD_TITLE: Dimethenamide 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 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 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 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$SPLASH: splash10-0006-0090000000-fc937a60a029ef21531a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  73.0649 C4H9O+ 1 73.0648 1.35
  150.0497 C9H10S+ 1 150.0498 -0.22
  152.0525 C8H10NS+ 1 152.0528 -2.21
  166.0686 C9H12NS+ 1 166.0685 0.86
  167.0765 C9H13NS+ 1 167.0763 1.07
  168.0842 C9H14NS+ 1 168.0841 0.49
  170.0637 C8H12NOS+ 1 170.0634 1.87
  209.087 C11H15NOS+ 1 209.0869 0.64
  210.095 C11H16NOS+ 1 210.0947 1.47
  226.0899 C11H16NO2S+ 1 226.0896 1.3
  250.0205 C8H12NO4S2+ 1 250.0202 1.29
  290.0514 C11H16NO4S2+ 1 290.0515 -0.33
  322.0793 C12H20NO5S2+ 1 322.0777 4.72
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  73.0649 51604.7 5
  150.0497 15590.5 1
  152.0525 12284.9 1
  166.0686 117735.8 12
  167.0765 35669.9 3
  168.0842 187963.3 19
  170.0637 16823.6 1
  209.087 122074.5 12
  210.095 1578575.2 163
  226.0899 22881.5 2
  250.0205 35984.5 3
  290.0514 9642108.6 999
  322.0793 101221.6 10
//