ACCESSION: EA026010
RECORD_TITLE: Dimethenamide ESA; LC-ESI-ITFT; MS2; 45%; R=15000; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2011 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: C12H19N1O5S2
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
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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 6.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 322.0782
MS$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: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  73.0646 1 C4H9O+ 73.0648 -2.07
  82.0652 1 C5H8N+ 82.0651 1.39
  111.0261 1 C6H7S+ 111.0263 -1.6
  126.0371 1 C6H8NS+ 126.0372 -1.08
  134.0961 1 C9H12N+ 134.0964 -2.65
  150.0495 1 C9H10S+ 150.0498 -1.55
  152.0527 1 C8H10NS+ 152.0528 -0.97
  166.0683 1 C9H12NS+ 166.0685 -1.19
  167.0762 1 C9H13NS+ 167.0763 -1.03
  168.0476 1 C8H10NOS+ 168.0478 -1.14
  168.0839 1 C9H14NS+ 168.0841 -1.17
  176.1071 1 C11H14NO+ 176.107 0.68
  194.0629 1 C10H12NOS+ 194.0634 -2.53
  209.0866 1 C11H15NOS+ 209.0869 -1.42
  210.0944 1 C11H16NOS+ 210.0947 -1.58
  226.0888 1 C11H16NO2S+ 226.0896 -3.57
  290.0513 1 C11H16NO4S2+ 290.0515 -0.85
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  73.0646 8241.5 46
  82.0652 2716.1 15
  111.0261 4025.2 22
  126.0371 4547.6 25
  134.0961 3513.9 19
  150.0495 8088.2 45
  152.0527 18009.5 100
  166.0683 67985.8 380
  167.0762 34474.6 192
  168.0476 7193.7 40
  168.0839 50325.8 281
  176.1071 4098.9 22
  194.0629 5676.4 31
  209.0866 19631.3 109
  210.0944 178547.4 999
  226.0888 3830.3 21
  290.0513 122124.1 683
