ACCESSION: MSBNK-Athens_Univ-AU264504
RECORD_TITLE: Dimethenamid-OA; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 6.500 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$SPLASH: splash10-0fbi-0900000000-640ba5a75be1ed6b10a6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  120.08 C8H10N+ 3 120.0808 -6.51
  123.0125 C6H5NS+ 3 123.0137 -10.08
  125.0416 C7H9S+ 2 125.0419 -2.83
  126.0356 C9H4N+ 3 126.0338 14.36
  127.0218 C6H7OS+ 1 127.0212 4.28
  127.0378 C8[13]CH4N+ 1 127.0377 0.86
  128.0295 C6H8OS+ 1 128.029 3.25
  132.0785 C6H12O3+ 3 132.0781 2.69
  133.0867 C6H13O3+ 3 133.0859 5.55
  134.0952 C9H12N+ 3 134.0964 -8.88
  135.1036 C9H13N+ 2 135.1043 -5
  136.0199 C4H8O3S+ 3 136.0189 7.95
  138.0352 C10H4N+ 3 138.0338 9.98
  139.0208 C7H7OS+ 2 139.0212 -3.19
  139.0408 C9[13]CH4N+ 1 139.0377 22.22
  150.035 C5H10O3S+ 3 150.0345 3.01
  152.0141 C4H8O4S+ 4 152.0138 2.01
  152.0513 C5H12O3S+ 3 152.0502 7.14
  153.0232 C7H7NOS+ 3 153.0243 -7.07
  153.0589 C5H13O3S+ 3 153.058 5.62
  154.0304 C10H4NO+ 3 154.0287 10.6
  155.0359 C9[13]CH4NO+ 1 155.0326 20.87
  166.0663 C6H14O3S+ 4 166.0658 2.91
  168.0823 C6H16O3S+ 4 168.0815 4.87
  240.0718 C11H14NO3S+ 1 240.0689 12.06
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  120.08 612 123
  123.0125 344 69
  125.0416 484 97
  126.0356 4964 999
  127.0218 316 63
  127.0378 552 111
  128.0295 456 91
  132.0785 384 77
  133.0867 508 102
  134.0952 648 130
  135.1036 508 102
  136.0199 444 89
  138.0352 2836 570
  139.0208 304 61
  139.0408 428 86
  150.035 488 98
  152.0141 736 148
  152.0513 1416 284
  153.0232 404 81
  153.0589 720 144
  154.0304 1480 297
  155.0359 336 67
  166.0663 408 82
  168.0823 944 189
  240.0718 504 101
//