ACCESSION: EA026004
RECORD_TITLE: Dimethenamide ESA; LC-ESI-ITFT; MS2; 45%; R=7500; [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 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 6.6 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$ANNOTATION: m/z num {formula mass error(ppm)}
  73.0647 1 C4H9O+ 73.0648 -1.52
  82.0654 1 C5H8N+ 82.0651 2.98
  111.0262 1 C6H7S+ 111.0263 -1.15
  112.0337 1 C6H8S+ 112.0341 -3.5
  125.042 1 C7H9S+ 125.0419 0.1
  126.0366 1 C6H8NS+ 126.0372 -4.97
  128.0523 1 C6H10NS+ 128.0528 -4.19
  134.0962 1 C9H12N+ 134.0964 -1.76
  150.0498 1 C9H10S+ 150.0498 0.12
  152.0527 1 C8H10NS+ 152.0528 -0.83
  166.0683 1 C9H12NS+ 166.0685 -1.19
  167.0761 1 C9H13NS+ 167.0763 -1.33
  168.0479 1 C8H10NOS+ 168.0478 0.53
  168.084 1 C9H14NS+ 168.0841 -0.93
  176.107 1 C11H14NO+ 176.107 0.05
  194.0631 1 C10H12NOS+ 194.0634 -1.71
  209.0866 1 C11H15NOS+ 209.0869 -1.18
  210.0945 1 C11H16NOS+ 210.0947 -1.05
  226.0894 1 C11H16NO2S+ 226.0896 -1.09
  290.0511 1 C11H16NO4S2+ 290.0515 -1.37
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  73.0647 13952 43
  82.0654 5617.9 17
  111.0262 7754.8 23
  112.0337 4049.6 12
  125.042 7849.8 24
  126.0366 5050.9 15
  128.0523 5153.1 15
  134.0962 4443.4 13
  150.0498 20386.7 63
  152.0527 30391.4 93
  166.0683 125619.1 388
  167.0761 51323.6 158
  168.0479 10227.1 31
  168.084 94285.5 291
  176.107 9535.6 29
  194.0631 11825.9 36
  209.0866 34647.2 107
  210.0945 323222.8 999
  226.0894 6186.2 19
  290.0511 211835.3 654
