MassBank Record: AU205805

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Metolachlor-OXA; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU205805
RECORD_TITLE: Metolachlor-OXA; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV AC$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$FOCUSED_ION: BASE_PEAK 280.1541 MS$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$SPLASH: splash10-001i-0900000000-579efa2618ad873caebe PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 115.0535 C9H7+ 1 115.0542 -6 117.0561 C8H7N+ 2 117.0573 -9.89 117.0696 C9H9+ 1 117.0699 -2.67 118.0645 C8H8N+ 2 118.0651 -5.1 119.0721 C8H9N+ 2 119.073 -7.55 120.0808 C8H10N+ 1 120.0808 0.2 130.064 C9H8N+ 2 130.0651 -8.84 131.0717 C9H9N+ 2 131.073 -9.46 132.0801 C9H10N+ 2 132.0808 -5.49 133.0876 C9H11N+ 2 133.0886 -7.37 134.0956 C9H12N+ 2 134.0964 -5.84 143.0709 C7H11O3+ 2 143.0703 4.06 144.0801 C10H10N+ 2 144.0808 -4.58 145.0866 C7H13O3+ 2 145.0859 4.73 146.0953 C10H12N+ 2 146.0964 -7.7 148.1106 C7H16O3+ 2 148.1094 8.38 149.0223 C8H5O3+ 1 149.0233 -7.04 158.0948 C8H14O3+ 2 158.0937 6.74 160.1122 C11H14N+ 2 160.1121 1.08 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 115.0535 344 83 117.0561 692 168 117.0696 616 150 118.0645 928 226 119.0721 1084 264 120.0808 396 96 130.064 4092 999 131.0717 3044 743 132.0801 1980 483 133.0876 724 176 134.0956 832 203 143.0709 476 116 144.0801 2780 678 145.0866 664 162 146.0953 1384 337 148.1106 668 163 149.0223 496 121 158.0948 372 90 160.1122 644 157 //