ACCESSION: MSBNK-Athens_Univ-AU205802
RECORD_TITLE: Metolachlor-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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 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$FOCUSED_ION: BASE_PEAK 280.1537
MS$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$SPLASH: splash10-0002-0190000000-175e58956c22f5483446
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  118.0639 C8H8N+ 2 118.0651 -10.61
  131.071 C6H11O3+ 2 131.0703 5.25
  134.0948 C6H14O3+ 2 134.0937 7.8
  144.0798 C10H10N+ 2 144.0808 -6.82
  146.095 C7H14O3+ 2 146.0937 8.69
  147.0985 C5H13N3O2+ 1 147.1002 -11.77
  148.1106 C7H16O3+ 2 148.1094 8.21
  149.0222 C8H5O3+ 1 149.0233 -7.33
  150.0257 C3H6N2O5+ 1 150.0271 -9.37
  160.1105 C8H16O3+ 2 160.1094 6.83
  162.0902 C10H12NO+ 2 162.0913 -6.82
  174.1271 C12H16N+ 2 174.1277 -3.39
  176.1414 C9H20O3+ 2 176.1407 3.74
  177.1458 C9H21O3+ 1 177.1485 -15.34
  202.1229 C13H16NO+ 2 202.1226 1.39
  204.1381 C13H18NO+ 2 204.1383 -1.04
  208.0971 C11H14NO3+ 1 208.0968 1.2
  220.1329 C13H18NO2+ 1 220.1332 -1.29
  248.1279 C14H18NO3+ 1 248.1281 -0.92
  249.131 C13[13]CH18NO3+ 1 249.132 -4.26
  250.1357 C12[13]C2H18NO3+ 1 250.1338 7.6
  279.0936 C13H15N2O5+ 1 279.0975 -14.08
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  118.0639 300 5
  131.071 600 10
  134.0948 436 7
  144.0798 776 13
  146.095 2956 52
  147.0985 388 6
  148.1106 1680 29
  149.0222 2392 42
  150.0257 328 5
  160.1105 676 12
  162.0902 1532 27
  174.1271 772 13
  176.1414 1880 33
  177.1458 308 5
  202.1229 760 13
  204.1381 456 8
  208.0971 456 8
  220.1329 872 15
  248.1279 56024 999
  249.131 8272 147
  250.1357 712 12
  279.0936 688 12
//