ACCESSION: MSBNK-Athens_Univ-AU264503
RECORD_TITLE: Dimethenamid-OA; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 6.498 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$FOCUSED_ION: BASE_PEAK 272.0938
MS$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$SPLASH: splash10-0fto-0920000000-eecf95189add3ff10da0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  111.0245 C9H3+ 2 111.0229 14.16
  125.0407 C7H9S+ 2 125.0419 -10.29
  126.0359 C6H8NS+ 3 126.0372 -10.63
  127.0184 C9H3O+ 2 127.0178 4.12
  127.0401 C5[13]CH8NS+ 1 127.0411 -8.23
  132.0786 C6H12O3+ 3 132.0781 3.92
  133.0871 C6H13O3+ 3 133.0859 8.94
  134.094 C6H14O3+ 3 134.0937 1.94
  135.1027 C6H15O3+ 2 135.1016 8.15
  138.0361 C7H8NS+ 3 138.0372 -8.27
  139.0191 C10H3O+ 2 139.0178 9.16
  139.0396 C6[13]CH8NS+ 1 139.0411 -10.72
  140.0517 C7H10NS+ 3 140.0528 -7.84
  151.0553 C12H7+ 2 151.0542 6.89
  152.0154 C7H6NOS+ 3 152.0165 -7.14
  152.0516 C8H10NS+ 3 152.0528 -7.9
  153.0585 C5H13O3S+ 3 153.058 3.02
  154.0302 C4H10O4S+ 3 154.0294 5.09
  156.0255 C4H10O4[34]S+ 1 156.0258 -1.91
  161.0836 C10H11NO+ 4 161.0835 0.24
  166.0665 C6H14O3S+ 4 166.0658 3.89
  167.0728 C12H9N+ 4 167.073 -0.76
  168.0825 C6H16O3S+ 3 168.0815 6.34
  169.0854 C5[13]CH16O3S+ 1 169.0854 0.24
  194.0599 C7H14O4S+ 3 194.0607 -4.19
  196.0769 C7H16O4S+ 3 196.0764 2.58
  212.0737 C10H14NO2S+ 1 212.074 -1.22
  240.0672 C11H14NO3S+ 1 240.0689 -6.87
  241.0705 C10[13]CH14NO3S+ 1 241.0728 -9.32
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  111.0245 412 55
  125.0407 544 73
  126.0359 5728 774
  127.0184 324 43
  127.0401 640 86
  132.0786 440 59
  133.0871 472 63
  134.094 552 74
  135.1027 812 109
  138.0361 3836 518
  139.0191 368 49
  139.0396 436 58
  140.0517 424 57
  151.0553 376 50
  152.0154 524 70
  152.0516 1424 192
  153.0585 772 104
  154.0302 4616 624
  156.0255 308 41
  161.0836 320 43
  166.0665 1888 255
  167.0728 548 74
  168.0825 4144 560
  169.0854 492 66
  194.0599 644 87
  196.0769 1268 171
  212.0737 572 77
  240.0672 7388 999
  241.0705 1192 161
//