ACCESSION: MSBNK-Athens_Univ-AU204106
RECORD_TITLE: Dimethenamid-ESA; LC-ESI-QTOF; MS2; CE: Ramp 22.0-33.1 eV; R=35000; [M+H]+
DATE: 2019.05.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2041

CH$NAME: Dimethenamid-ESA
CH$NAME: 2-[(2,4-Dimethylthiophen-3-yl)(1-methoxypropan-2-yl)amino]-2-oxoethanesulfonic acid
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$SMILES: COCC(C)N(C(=O)CS(O)(=O)=O)C1=C(C)SC=C1C
CH$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$LINK: CHEBI 83461
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 22.0-33.1 eV
AC$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 6.474 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$FOCUSED_ION: BASE_PEAK 102.1288
MS$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: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0296-0490000000-17869aba5bcbe3f403d2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  125.0413 C7H9S+ 2 125.0419 -5.07
  126.0371 C6H8NS+ 4 126.0372 -0.53
  128.0528 C6H10NS+ 4 128.0528 -0.38
  134.0956 C9H12N+ 3 134.0964 -6.38
  138.0376 CH14O3S2+ 5 138.0379 -2.09
  150.0479 C12H6+ 2 150.0464 10.31
  151.0452 C5H13NS2+ 6 151.0484 -21.02
  151.0521 C11[13]CH6+ 1 151.0503 11.83
  152.0163 C7H6NOS+ 5 152.0165 -1.23
  152.0524 C8H10NS+ 6 152.0528 -2.73
  166.0686 C6H14O3S+ 6 166.0658 16.79
  167.0769 C3H19O3S2+ 6 167.077 -0.94
  168.0489 C2H16O4S2+ 4 168.0485 2.8
  168.0632 C6H14O3[34]S+ 1 168.0622 5.93
  168.0838 C9H14NS+ 6 168.0841 -2.26
  169.0729 C3H19O3S[34]S+ 1 169.0734 -2.8
  169.0866 C8[13]CH14NS+ 1 169.0881 -8.35
  176.1057 C11H14NO+ 3 176.107 -7.31
  194.0624 C10H12NOS+ 4 194.0634 -5.2
  209.0865 C11H15NOS+ 3 209.0869 -1.65
  210.095 C11H16NOS+ 3 210.0947 1.5
  211.0974 C10[13]CH16NOS+ 1 211.0986 -5.68
  212.0452 C6H14NO3S2+ 2 212.041 20.12
  212.0928 C11H16NO[34]S+ 1 212.0911 8.17
  226.0894 C11H16NO2S+ 4 226.0896 -0.91
  290.0516 C11H16NO4S2+ 1 290.0515 0.38
  291.0546 C10[13]CH16NO4S2+ 1 291.0554 -2.97
  292.0481 C11H16NO4S[34]S+ 1 292.0479 0.77
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  125.0413 580 26
  126.0371 576 26
  128.0528 312 14
  134.0956 1084 49
  138.0376 304 13
  150.0479 1420 64
  151.0452 328 14
  151.0521 316 14
  152.0163 380 17
  152.0524 2712 123
  166.0686 6408 290
  167.0769 2660 120
  168.0489 676 30
  168.0632 392 17
  168.0838 4252 192
  169.0729 300 13
  169.0866 624 28
  176.1057 620 28
  194.0624 420 19
  209.0865 1832 83
  210.095 14516 658
  211.0974 1660 75
  212.0452 436 19
  212.0928 568 25
  226.0894 492 22
  290.0516 22024 999
  291.0546 3676 166
  292.0481 1868 84
//