ACCESSION: MSBNK-Athens_Univ-AU204402
RECORD_TITLE: Dimethachlor-OXA; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2015.12.05
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 2044

CH$NAME: Dimethachlor-OXA
CH$NAME: 2-[N-(2-methoxyethyl)-2,6-dimethylanilino]-2-oxoacetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₇NO₄
CH$EXACT_MASS: 251.1157580
CH$SMILES: COCCN(C(=O)C(O)=O)c1c(C)cccc1C
CH$IUPAC: InChI=1S/C13H17NO4/c1-9-5-4-6-10(2)11(9)14(7-8-18-3)12(15)13(16)17/h4-6H,7-8H2,1-3H3,(H,16,17)
CH$LINK: CAS 1086384-49-7
CH$LINK: CHEBI 83485
CH$LINK: PUBCHEM CID:86290105
CH$LINK: INCHIKEY MHGMSAFPNAKIRZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 28290253
CH$LINK: COMPTOX DTXSID80891458

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 5.0 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$FOCUSED_ION: BASE_PEAK 150.1114
MS$FOCUSED_ION: PRECURSOR_M/Z 252.123
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$SPLASH: splash10-00di-0490000000-1054ac5d7afa891b5aa7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  117.0556 C5H9O3+ 2 117.0546 8.68
  131.072 C9H9N+ 2 131.073 -7.38
  132.0802 C9H10N+ 2 132.0808 -4.52
  133.0873 C9H11N+ 2 133.0886 -9.61
  146.0958 C10H12N+ 2 146.0964 -4.54
  148.0751 C9H10NO+ 2 148.0757 -4.15
  148.1108 C10H14N+ 2 148.1121 -8.69
  149.1143 C9[13]CH14N+ 1 149.1153 -6.71
  176.1052 C8H16O4+ 2 176.1043 5.1
  178.1212 C8H18O4+ 2 178.12 6.78
  206.1181 C12H16NO2+ 1 206.1176 2.67
  220.0958 C12H14NO3+ 1 220.0968 -4.62
  221.0989 C11[13]CH14NO3+ 1 221.1 -4.98
  222.1016 C10[13]C2H14NO3+ 1 222.1023 -3.15
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  117.0556 328 11
  131.072 832 29
  132.0802 3396 118
  133.0873 504 17
  146.0958 1984 69
  148.0751 508 17
  148.1108 4392 153
  149.1143 428 14
  176.1052 1312 45
  178.1212 1768 61
  206.1181 684 23
  220.0958 28584 999
  221.0989 3308 115
  222.1016 536 18
//