MassBank Record: AU205804

Home Search Record Index Data Privacy Imprint


Metolachlor-OXA; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n
metabolomics-usi visualisation

ACCESSION: 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 //