ACCESSION: MSBNK-Athens_Univ-AU204102
RECORD_TITLE: Dimethenamid-ESA; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2015.12.02
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2041

CH$NAME: Dimethenamid-ESA
CH$NAME: AC1O52R5
CH$NAME: 2-[(2,4-dimethylthiophen-3-yl)-(1-methoxypropan-2-yl)amino]-2-oxoethanesulfonic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₉NO₅S₂
CH$EXACT_MASS: 321.0704647
CH$SMILES: COCC(C)N(C(=O)CS(O)(=O)=O)c1c(C)csc1C
CH$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$LINK: CAS 205939-58-8
CH$LINK: CHEBI 83461
CH$LINK: PUBCHEM CID:6426850
CH$LINK: INCHIKEY YMYKMSAZEZQEER-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4932270
CH$LINK: COMPTOX DTXSID50891445

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.0 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 242.2837
MS$FOCUSED_ION: PRECURSOR_M/Z 322.0777
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-0006-0090000000-d35012a891ef0a3a181e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  152.0516 C8H10NS+ 5 152.0528 -8.2
  166.0676 C9H12NS+ 5 166.0685 -5.34
  167.0772 C3H19O3S2+ 5 167.077 1.27
  168.0827 C6H16O3S+ 5 168.0815 7.16
  209.0874 C11H15NOS+ 3 209.0869 2.39
  210.0935 C11H16NOS+ 4 210.0947 -5.72
  211.0966 C10[13]CH16NOS+ 1 211.0986 -9.53
  290.0511 C11H16NO4S2+ 1 290.0515 -1.36
  291.0538 C10[13]CH16NO4S2+ 1 291.0554 -5.51
  292.0481 C11H16NO4S[34]S+ 1 292.0479 0.71
  293.0501 C11H17O5S2+ 1 293.0512 -3.85
  322.0793 C12H20NO5S2+ 1 322.0777 4.96
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  152.0516 344 8
  166.0676 1284 33
  167.0772 496 12
  168.0827 1356 35
  209.0874 780 20
  210.0935 10872 280
  211.0966 1348 34
  290.0511 38668 999
  291.0538 5712 147
  292.0481 3488 90
  293.0501 348 8
  322.0793 784 20
//