ACCESSION: MSBNK-Athens_Univ-AU255303
RECORD_TITLE: Dimethachlor OA; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2019.05.29
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 2553

CH$NAME: Dimethachlor OA
CH$NAME: [(2,6-Dimethylphenyl)(2-methoxyethyl)amino](oxo)acetic acid
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$SMILES: COCCN(C(=O)C(O)=O)C1=C(C)C=CC=C1C
CH$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$LINK: CHEBI 83485
CH$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 5.405 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$FOCUSED_ION: BASE_PEAK 222.0422
MS$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: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-001j-0920000000-ff79722d7a5b35d8fd41
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  117.0557 C5H9O3+ 2 117.0546 9.38
  118.0632 C5H10O3+ 2 118.0624 6.34
  120.0809 C8H10N+ 2 120.0808 1.05
  130.0641 C9H8N+ 2 130.0651 -8.09
  131.0718 C9H9N+ 2 131.073 -9.11
  132.0799 C9H10N+ 2 132.0808 -6.57
  133.0872 C6H13O3+ 2 133.0859 9.35
  143.0744 C10H9N+ 1 143.073 10.17
  146.095 C7H14O3+ 2 146.0937 8.41
  148.0734 C6H12O4+ 2 148.073 2.69
  148.1107 C7H16O3+ 2 148.1094 8.57
  149.1138 C7H17O3+ 1 149.1172 -23.26
  176.1073 C11H14NO+ 2 176.107 1.76
  178.121 C8H18O4+ 2 178.12 6
  220.0966 C12H14NO3+ 1 220.0968 -0.87
  221.0987 C11[13]CH14NO3+ 1 221.1007 -9.34
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  117.0557 1380 233
  118.0632 756 128
  120.0809 496 84
  130.0641 1064 180
  131.0718 3772 639
  132.0799 5608 950
  133.0872 2452 415
  143.0744 324 54
  146.095 2544 431
  148.0734 808 136
  148.1107 5896 999
  149.1138 1064 180
  176.1073 1132 191
  178.121 324 54
  220.0966 5768 977
  221.0987 584 98
//