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MassBank Record: MSBNK-Athens_Univ-AU204105

Dimethenamid-ESA; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+

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

ACCESSION: MSBNK-Athens_Univ-AU204105
RECORD_TITLE: Dimethenamid-ESA; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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$SPLASH: splash10-0udi-0900000000-6ce1840a601565b8995a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  111.0245 C9H3+ 2 111.0229 14.53
  118.0649 C8H8N+ 2 118.0651 -1.99
  119.0725 C8H9N+ 3 119.073 -3.73
  125.0275 C3H9O3S+ 3 125.0267 6.46
  125.0413 C7H9S+ 1 125.0419 -5.14
  126.0357 C3H10O3S+ 4 126.0345 9.56
  127.0412 C9H5N+ 3 127.0417 -3.65
  128.0529 C6H10NS+ 3 128.0528 0.19
  132.0797 C9H10N+ 3 132.0808 -8.27
  133.0867 C6H13O3+ 3 133.0859 5.89
  134.0956 C9H12N+ 3 134.0964 -5.83
  135.0254 C8H7S+ 2 135.0263 -6.69
  135.1 C6H15O3+ 1 135.1016 -11.9
  137.0272 C4H9O3S+ 3 137.0267 3.75
  138.0362 C7H8NS+ 4 138.0372 -7.07
  139.0415 C10H5N+ 3 139.0417 -1.4
  149.0405 C9H9S+ 2 149.0419 -9.61
  150.0362 C8H8NS+ 4 150.0372 -6.54
  151.0432 C5H11O3S+ 4 151.0423 5.47
  152.0147 C4H8O4S+ 4 152.0138 6.25
  152.0514 C5H12O3S+ 4 152.0502 7.87
  153.0551 C8H9O3+ 3 153.0546 2.98
  166.0318 C8H8NOS+ 4 166.0321 -1.85
  166.0663 C6H14O3S+ 4 166.0658 3.02
  167.0735 C6H15O3S+ 4 167.0736 -1.07
  168.0458 C5H12O4S+ 4 168.0451 4.19
  168.0837 C9H14NS+ 5 168.0841 -2.39
  176.1066 C11H14NO+ 3 176.107 -2.13
  194.0626 C10H12NOS+ 3 194.0634 -3.93
  210.0918 C8H18O4S+ 3 210.092 -0.87
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  111.0245 608 100
  118.0649 428 70
  119.0725 476 78
  125.0275 448 74
  125.0413 1308 216
  126.0357 2480 410
  127.0412 688 113
  128.0529 548 90
  132.0797 456 75
  133.0867 716 118
  134.0956 1920 317
  135.0254 460 76
  135.1 312 51
  137.0272 432 71
  138.0362 2044 338
  139.0415 472 78
  149.0405 660 109
  150.0362 852 140
  151.0432 1008 166
  152.0147 2312 382
  152.0514 6040 999
  153.0551 692 114
  166.0318 984 162
  166.0663 4012 663
  167.0735 704 116
  168.0458 572 94
  168.0837 732 121
  176.1066 444 73
  194.0626 612 101
  210.0918 516 85
//

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