ACCESSION: MSBNK-Athens_Univ-AU264505
RECORD_TITLE: Dimethenamid-OA; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2019.05.30
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 2645

CH$NAME: Dimethenamid-OA
CH$NAME: [(2,4-Dimethylthiophen-3-yl)(1-methoxypropan-2-yl)amino](oxo)acetic acid
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$SMILES: COCC(C)N(C(=O)C(O)=O)C1=C(C)SC=C1C
CH$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$LINK: CHEBI 83460
CH$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 6.524 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$FOCUSED_ION: BASE_PEAK 272.0947
MS$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: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0fb9-0900000000-05b8d97d5723574a79b3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  123.0115 C3H7O3S+ 3 123.011 3.61
  125.0282 C6H7NS+ 3 125.0294 -9.36
  125.0404 C7H9S+ 2 125.0419 -12.51
  126.0361 C9H4N+ 3 126.0338 18.37
  127.0376 C8[13]CH4N+ 1 127.0377 -0.75
  132.0805 C9H10N+ 3 132.0808 -2.33
  133.0882 C9H11N+ 3 133.0886 -3.36
  136.0208 C7H6NS+ 3 136.0215 -5.32
  137.0267 C4H9O3S+ 4 137.0267 0.32
  137.999 C3H6O4S+ 3 137.9981 6.44
  138.0353 C4H10O3S+ 3 138.0345 5.4
  150.0349 C5H10O3S+ 4 150.0345 2.45
  151.044 C8H9NS+ 3 151.045 -6.92
  152.0163 C7H6NOS+ 3 152.0165 -1.17
  152.0494 C11H6N+ 4 152.0495 -0.31
  153.0571 C11H7N+ 4 153.0573 -1.15
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  123.0115 300 97
  125.0282 300 97
  125.0404 352 114
  126.0361 3068 999
  127.0376 304 98
  132.0805 332 108
  133.0882 332 108
  136.0208 368 119
  137.0267 324 105
  137.999 312 101
  138.0353 1188 386
  150.0349 300 97
  151.044 364 118
  152.0163 388 126
  152.0494 828 269
  153.0571 336 109
//