ACCESSION: MSBNK-Athens_Univ-AU204403
RECORD_TITLE: Dimethachlor-OXA; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 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$FOCUSED_ION: BASE_PEAK 150.1116
MS$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$SPLASH: splash10-001j-0920000000-8e840212833f55098457
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  117.056 C8H7N+ 2 117.0573 -10.86
  118.0638 C8H8N+ 2 118.0651 -10.88
  120.08 C8H10N+ 2 120.0808 -6.32
  130.0648 C9H8N+ 2 130.0651 -2.16
  131.072 C9H9N+ 2 131.073 -7.17
  132.0797 C9H10N+ 2 132.0808 -7.94
  133.0875 C9H11N+ 2 133.0886 -8.4
  134.091 C4H12N3O2+ 1 134.0924 -10.33
  146.0948 C7H14O3+ 2 146.0937 7.54
  148.0767 C9H10NO+ 1 148.0757 6.74
  148.1112 C10H14N+ 2 148.1121 -5.9
  149.1143 C9[13]CH14N+ 1 149.1153 -6.71
  158.0954 C11H12N+ 2 158.0964 -6.6
  176.1067 C11H14NO+ 2 176.107 -1.41
  178.1252 C11H16NO+ 1 178.1226 14.52
  221.0989 C11[13]CH14NO3+ 1 221.1 -4.98
  222.1016 C10[13]C2H14NO3+ 1 222.1023 -3.15
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  117.056 964 166
  118.0638 856 147
  120.08 384 66
  130.0648 900 155
  131.072 2456 423
  132.0797 5796 999
  133.0875 2176 375
  134.091 348 59
  146.0948 1800 310
  148.0767 784 135
  148.1112 5544 955
  149.1143 652 112
  158.0954 344 59
  176.1067 836 144
  178.1252 368 63
  220.0989 5380 927
  221.1016 728 125
//