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MassBank Record: MSBNK-Athens_Univ-AU204103

Dimethenamid-ESA; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Athens_Univ-AU204103
RECORD_TITLE: Dimethenamid-ESA; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2015.12.03
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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$FOCUSED_ION: BASE_PEAK 242.2836
MS$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$SPLASH: splash10-03xu-0790000000-f90f44f2b161e8041b23
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  125.0416 C7H9S+ 1 125.0419 -3.11
  126.0353 C3H10O3S+ 3 126.0345 6.58
  128.0531 C6H10NS+ 3 128.0528 1.9
  134.095 C6H14O3+ 3 134.0937 9.02
  135.1021 C6H15O3+ 2 135.1016 4.09
  138.0374 C7H8NS+ 3 138.0372 1.67
  150.0376 C2H14O3S2+ 4 150.0379 -2.09
  150.0482 C9H10S+ 2 150.0498 -10.61
  151.0447 C8H9NS+ 4 151.045 -2.27
  152.052 C8H10NS+ 4 152.0528 -5.85
  153.0592 C5H13O3S+ 4 153.058 7.57
  154.0512 C7H8NO3+ 2 154.0499 8.91
  166.067 C6H14O3S+ 4 166.0658 7.37
  167.0743 C6H15O3S+ 4 167.0736 3.76
  168.0454 C5H12O4S+ 4 168.0451 1.78
  168.0621 C6H16OS2+ 2 168.0637 -9.3
  168.0828 C9H14NS+ 4 168.0841 -7.93
  169.0543 C8H11NOS+ 4 169.0556 -7.43
  169.0841 C9H13O3+ 1 169.0859 -10.86
  170.0608 C5H14O4S+ 4 170.0607 0.25
  170.0787 C6H18OS2+ 3 170.0794 -3.72
  176.1058 C11H14NO+ 3 176.107 -7.01
  194.0617 C7H14O4S+ 3 194.0607 5.11
  209.0855 C8H17O4S+ 2 209.0842 6.09
  210.0936 C11H16NOS+ 2 210.0947 -5.32
  211.0979 C10[13]CH16NOS+ 1 211.0986 -3.34
  212.0896 C8H20O2S2+ 3 212.0899 -1.75
  226.0864 C8H18O5S+ 4 226.0869 -2.42
  290.0501 C11H16NO4S2+ 1 290.0515 -4.92
  291.0547 C10[13]CH16NO4S2+ 1 291.0554 -2.48
  292.046 C11H16NO4[34]S[32]S+ 1 292.0488 -9.59
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  125.0416 452 28
  126.0353 452 28
  128.0531 572 35
  134.095 836 52
  135.1021 444 27
  138.0374 352 22
  150.0376 340 21
  150.0482 932 58
  151.0447 344 21
  152.052 2836 177
  153.0592 512 32
  154.0512 388 24
  166.067 7028 440
  167.0743 3944 246
  168.0454 1036 64
  168.0621 312 19
  168.0828 5024 314
  169.0543 556 34
  169.0841 532 33
  170.0608 336 21
  170.0787 412 25
  176.1058 424 26
  194.0617 892 55
  209.0855 2156 134
  210.0936 15956 999
  211.0979 1772 110
  212.0896 876 54
  226.0864 572 35
  290.0501 9476 593
  291.0547 1224 76
  292.046 944 59
//

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