ACCESSION: MSBNK-Athens_Univ-AU205803
RECORD_TITLE: Metolachlor-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 2058

CH$NAME: Metolachlor-OXA
CH$NAME: Metolachlor OA
CH$NAME: 2-[2-ethyl-N-(1-methoxypropan-2-yl)-6-methylanilino]-2-oxoacetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₂₁NO₄
CH$EXACT_MASS: 279.1470582
CH$SMILES: CCC1=CC=CC(C)=C1N(C(C)COC)C(=O)C(O)=O
CH$IUPAC: InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19)
CH$LINK: CAS 152019-73-3
CH$LINK: CHEBI 83652
CH$LINK: PUBCHEM CID:15842092
CH$LINK: INCHIKEY LNOOSYCKMKZOJB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 21170688
CH$LINK: COMPTOX DTXSID6037568

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 7.2 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$FOCUSED_ION: BASE_PEAK 280.154
MS$FOCUSED_ION: PRECURSOR_M/Z 280.1543
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$SPLASH: splash10-0002-0930000000-cebd9f2e531190efc98a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  118.0637 C5H10O3+ 2 118.0624 10.87
  119.0726 C8H9N+ 2 119.073 -2.96
  119.0843 C9H11+ 1 119.0855 -9.97
  120.0799 C8H10N+ 2 120.0808 -7.1
  130.0646 C9H8N+ 2 130.0651 -4.3
  131.0719 C9H9N+ 2 131.073 -8.05
  132.0792 C6H12O3+ 2 132.0781 8.47
  133.0883 C9H11N+ 2 133.0886 -2.12
  134.0591 C8H8NO+ 2 134.06 -7.19
  134.0959 C9H12N+ 2 134.0964 -3.89
  144.0794 C7H12O3+ 2 144.0781 9.17
  145.0864 C7H13O3+ 2 145.0859 3.19
  146.096 C10H12N+ 2 146.0964 -3.22
  147.1011 C7H15O3+ 1 147.1016 -3.13
  148.1115 C10H14N+ 2 148.1121 -3.88
  149.0218 C8H5O3+ 1 149.0233 -10.29
  149.115 C7H17O3+ 1 149.1172 -14.92
  159.1036 C11H13N+ 2 159.1043 -4.33
  160.0744 C10H10NO+ 2 160.0757 -8.31
  160.1111 C11H14N+ 2 160.1121 -6.19
  162.0902 C10H12NO+ 2 162.0913 -7.26
  163.0942 C7H15O4+ 1 163.0965 -13.85
  174.1272 C12H16N+ 2 174.1277 -2.96
  176.1423 C12H18N+ 2 176.1434 -6.28
  177.1462 C9H21O3+ 1 177.1485 -13.38
  202.1223 C13H16NO+ 2 202.1226 -1.59
  204.1396 C13H18NO+ 2 204.1383 6.39
  220.1326 C13H18NO2+ 1 220.1332 -2.88
  248.1276 C14H18NO3+ 1 248.1281 -2
  249.131 C13[13]CH18NO3+ 1 249.132 -4.26
  250.1357 C12[13]C2H18NO3+ 1 250.1338 7.6
  279.0945 C13H15N2O5+ 1 279.0975 -10.86
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  118.0637 624 54
  119.0726 560 49
  119.0843 664 58
  120.0799 376 33
  130.0646 900 79
  131.0719 3096 272
  132.0792 1828 160
  133.0883 896 78
  134.0591 624 54
  134.0959 2920 256
  144.0794 2832 249
  145.0864 1220 107
  146.096 6600 580
  147.1011 1164 102
  148.1115 5764 506
  149.0218 2296 201
  149.115 664 58
  159.1036 412 36
  160.0744 888 78
  160.1111 1708 150
  162.0902 1976 173
  163.0942 464 40
  174.1272 996 87
  176.1423 3948 347
  177.1462 688 60
  202.1223 1140 100
  204.1396 508 44
  220.1326 1188 104
  248.1276 11360 999
  249.131 1584 139
  250.1357 344 30
  279.0945 352 30
//