ACCESSION: MSBNK-Athens_Univ-AU205804
RECORD_TITLE: Metolachlor-OXA; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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$FOCUSED_ION: BASE_PEAK 280.1533
MS$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$SPLASH: splash10-001j-0900000000-84b9f706e245e7441564
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.054 C9H7+ 1 115.0542 -1.93
  117.0569 C8H7N+ 2 117.0573 -3.21
  117.069 C9H9+ 1 117.0699 -7.75
  118.0639 C8H8N+ 2 118.0651 -10.63
  119.0723 C8H9N+ 2 119.073 -5.27
  119.0844 C9H11+ 1 119.0855 -9.84
  120.0797 C8H10N+ 2 120.0808 -9.26
  121.027 C7H5O2+ 1 121.0284 -11.34
  129.0671 C5H9N2O2+ 1 129.0659 9.91
  130.0639 C9H8N+ 2 130.0651 -9.55
  131.0719 C9H9N+ 2 131.073 -8.02
  132.0784 C6H12O3+ 2 132.0781 2.09
  133.0879 C9H11N+ 2 133.0886 -5.56
  134.0575 C5H10O4+ 2 134.0574 1.24
  134.0959 C9H12N+ 2 134.0964 -4.12
  144.0792 C7H12O3+ 2 144.0781 7.49
  145.0864 C7H13O3+ 2 145.0859 3.65
  146.0596 C9H8NO+ 2 146.06 -3.09
  146.0949 C7H14O3+ 2 146.0937 7.88
  147.0993 C7H15O3+ 1 147.1016 -15.49
  148.1107 C7H16O3+ 2 148.1094 8.53
  149.0221 C8H5O3+ 1 149.0233 -8.03
  159.1025 C8H15O3+ 2 159.1016 5.78
  160.0739 C7H12O4+ 2 160.073 5.38
  160.1104 C8H16O3+ 2 160.1094 6.32
  161.1155 C8H17O3+ 1 161.1172 -10.62
  162.0893 C7H14O4+ 2 162.0887 3.86
  174.1273 C12H16N+ 2 174.1277 -2.64
  176.1424 C12H18N+ 2 176.1434 -5.37
  202.1217 C13H16NO+ 2 202.1226 -4.46
  219.0549 C11H9NO4+ 1 219.0526 10.31
  248.127 C14H18NO3+ 1 248.1281 -4.7
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  115.054 512 106
  117.0569 568 117
  117.069 708 146
  118.0639 1264 262
  119.0723 1064 220
  119.0844 680 141
  120.0797 408 84
  121.027 544 112
  129.0671 444 92
  130.0639 2424 502
  131.0719 4816 999
  132.0784 3420 709
  133.0879 1680 348
  134.0575 452 93
  134.0959 2672 554
  144.0792 3988 827
  145.0864 1044 216
  146.0596 400 82
  146.0949 4000 829
  147.0993 608 126
  148.1107 2816 584
  149.0221 2484 515
  159.1025 516 107
  160.0739 320 66
  160.1104 1540 319
  161.1155 380 78
  162.0893 724 150
  174.1273 432 89
  176.1424 1300 269
  202.1217 368 76
  219.0549 388 80
  248.127 556 115
//