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MassBank Record: MSBNK-Athens_Univ-AU204104

Dimethenamid-ESA; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+

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

ACCESSION: MSBNK-Athens_Univ-AU204104
RECORD_TITLE: Dimethenamid-ESA; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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$FOCUSED_ION: BASE_PEAK 242.2835
MS$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$SPLASH: splash10-014i-0900000000-99a8a97e3239a39ae7d8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  119.073 C8H9N+ 2 119.073 0.18
  125.0411 C7H9S+ 1 125.0419 -6.45
  126.0362 C6H8NS+ 4 126.0372 -7.81
  127.0423 C3H11O3S+ 2 127.0423 -0.6
  128.0515 C3H12O3S+ 4 128.0502 10.45
  133.0877 C9H11N+ 3 133.0886 -6.59
  134.0953 C9H12N+ 3 134.0964 -8.74
  135.0249 C8H7S+ 2 135.0263 -10.31
  135.1022 C6H15O3+ 2 135.1016 4.59
  138.0361 C7H8NS+ 4 138.0372 -7.72
  149.0412 C9H9S+ 2 149.0419 -5.07
  150.0372 C8H8NS+ 4 150.0372 0.15
  150.0482 C9H10S+ 2 150.0498 -10.8
  151.0489 C5H13NS2+ 3 151.0484 3.67
  152.015 C4H8O4S+ 4 152.0138 8.05
  152.0517 C8H10NS+ 4 152.0528 -7.58
  153.0563 C11H7N+ 3 153.0573 -6.57
  166.0308 C8H8NOS+ 4 166.0321 -7.95
  166.0671 C6H14O3S+ 4 166.0658 7.52
  167.0381 C5H11O4S+ 4 167.0373 4.76
  167.0749 C6H15O3S+ 4 167.0736 7.82
  168.0462 C5H12O4S+ 4 168.0451 6.43
  168.0595 C9H12OS+ 2 168.0603 -4.85
  168.0822 C6H16O3S+ 4 168.0815 4.59
  169.0864 C9H13O3+ 3 169.0859 2.74
  176.1068 C11H14NO+ 4 176.107 -0.85
  194.0625 C10H12NOS+ 3 194.0634 -4.87
  209.0848 C8H17O4S+ 3 209.0842 2.73
  210.0929 C8H18O4S+ 2 210.092 3.97
  211.0977 C11H15O4+ 2 211.0965 5.69
  290.0515 C11H16NO4S2+ 1 290.0515 -0.21
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  119.073 316 36
  125.0411 852 97
  126.0362 2160 248
  127.0423 416 47
  128.0515 524 60
  133.0877 388 44
  134.0953 2396 275
  135.0249 736 84
  135.1022 596 68
  138.0361 1904 218
  149.0412 556 63
  150.0372 480 55
  150.0482 1328 152
  151.0489 456 52
  152.015 812 93
  152.0517 6264 719
  153.0563 876 100
  166.0308 636 73
  166.0671 8700 999
  167.0381 420 48
  167.0749 3120 358
  168.0462 816 93
  168.0595 384 44
  168.0822 4312 495
  169.0864 476 54
  176.1068 780 89
  194.0625 1136 130
  209.0848 300 34
  210.0929 2644 303
  211.0977 596 68
  290.0515 524 60
//

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