ACCESSION: MSBNK-Athens_Univ-AU204005
RECORD_TITLE: Dimethenamid-OXA; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2015.12.04
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 2040

CH$NAME: Dimethenamid-OXA
CH$NAME: 2-[(2,4-dimethylthiophen-3-yl)-(1-methoxypropan-2-yl)amino]-2-oxoacetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₇NO₄S
CH$EXACT_MASS: 271.0878290
CH$SMILES: COCC(C)N(C(=O)C(O)=O)c1c(C)csc1C
CH$IUPAC: InChI=1S/C12H17NO4S/c1-7-6-18-9(3)10(7)13(8(2)5-17-4)11(14)12(15)16/h6,8H,5H2,1-4H3,(H,15,16)
CH$LINK: CAS 380412-59-9
CH$LINK: CHEBI 83460
CH$LINK: PUBCHEM CID:86290064
CH$LINK: INCHIKEY HOYCASTVMCEOTP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 28290255
CH$LINK: COMPTOX DTXSID4037530

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$FOCUSED_ION: BASE_PEAK 150.1115
MS$FOCUSED_ION: PRECURSOR_M/Z 272.0951
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$SPLASH: splash10-0fb9-0900000000-d1698bed2821e82f3d98
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  111.0266 C6H7S+ 1 111.0263 2.64
  120.0803 C8H10N+ 3 120.0808 -3.85
  123.0144 C6H5NS+ 1 123.0137 5.36
  126.0363 C6H8NS+ 3 126.0372 -7.43
  127.0389 C6H7O3+ 1 127.039 -0.59
  132.08 C9H10N+ 3 132.0808 -5.78
  134.0972 C3H18O3S+ 3 134.0971 0.39
  136.0201 C4H8O3S+ 3 136.0189 8.75
  137.0273 C4H9O3S+ 3 137.0267 4.43
  138.0362 C7H8NS+ 3 138.0372 -6.88
  150.0349 C5H10O3S+ 3 150.0345 2.58
  152.0146 C4H8O4S+ 3 152.0138 5.14
  152.0531 C8H10NS+ 2 152.0528 1.77
  154.0299 C4H10O4S+ 3 154.0294 3.01
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  111.0266 328 87
  120.0803 304 80
  123.0144 356 94
  126.0363 3760 999
  127.0389 408 108
  132.08 360 95
  134.0972 388 103
  136.0201 500 132
  137.0273 364 96
  138.0362 1508 400
  150.0349 612 162
  152.0146 664 176
  152.0531 684 181
  154.0299 388 103
//