MassBank Record: UF404001



 Metolachlor; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF404001
RECORD_TITLE: Metolachlor; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4040

CH$NAME: Metolachlor CH$NAME: 2-Chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C15H22ClNO2 CH$EXACT_MASS: 283.1339 CH$SMILES: CCC1=CC=CC(C)=C1N(C(C)COC)C(=O)CCl CH$IUPAC: InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3 CH$LINK: CAS 63150-68-5 CH$LINK: CHEBI 83645 CH$LINK: KEGG C10953 CH$LINK: PUBCHEM CID:4169 CH$LINK: INCHIKEY WVQBLGZPHOPPFO-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 4025
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 25.526 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 284.1409 MS$FOCUSED_ION: PRECURSOR_M/Z 284.1412 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-0fb9-0950000000-66783ba4154585e2d97d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 73.0647 C4H9O+ 1 73.0648 -0.97 76.979 C2H2ClO+ 1 76.9789 1.11 91.0543 C7H7+ 1 91.0542 0.38 105.0697 C8H9+ 1 105.0699 -1.43 108.0807 C7H10N+ 1 108.0808 -0.39 109.0649 C7H9O+ 2 109.0648 1.25 117.0701 C9H9+ 1 117.0699 1.61 119.0854 C9H11+ 1 119.0855 -1.28 120.0808 C8H10N+ 1 120.0808 0.12 132.0812 C9H10N+ 1 132.0808 3.57 133.0886 C9H11N+ 1 133.0886 -0.15 134.0964 C9H12N+ 1 134.0964 -0.18 135.0805 C9H11O+ 2 135.0804 0.29 143.0726 C10H9N+ 1 143.073 -2.72 144.0808 C10H10N+ 1 144.0808 0.23 145.0885 C10H11N+ 1 145.0886 -0.44 146.0964 C10H12N+ 1 146.0964 0.16 147.1043 C10H13N+ 1 147.1043 0.64 148.0757 C9H10NO+ 1 148.0757 -0.26 148.112 C10H14N+ 1 148.1121 -0.84 158.0965 C11H12N+ 1 158.0964 0.26 159.1044 C11H13N+ 1 159.1043 0.69 160.112 C11H14N+ 1 160.1121 -0.2 162.0915 C10H12NO+ 1 162.0913 0.73 174.1278 C12H16N+ 1 174.1277 0.2 176.1433 C12H18N+ 1 176.1434 -0.46 184.0523 C9H11ClNO+ 2 184.0524 -0.25 188.1066 C12H14NO+ 1 188.107 -1.85 194.0732 C11H13ClN+ 2 194.0731 0.45 212.0836 C11H15ClNO+ 2 212.0837 -0.36 252.1149 C14H19ClNO+ 1 252.115 -0.1 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 73.0647 52286.5 40 76.979 11831.3 9 91.0543 8184.8 6 105.0697 3645.6 2 108.0807 5459.1 4 109.0649 5614.6 4 117.0701 6096.9 4 119.0854 29015 22 120.0808 12041.2 9 132.0812 5517.8 4 133.0886 33218.5 25 134.0964 126761.7 97 135.0805 9414.8 7 143.0726 9955 7 144.0808 11364.9 8 145.0885 20397.8 15 146.0964 85365.1 65 147.1043 11885.6 9 148.0757 6473.4 4 148.112 21782.9 16 158.0965 48865 37 159.1044 25219.6 19 160.112 89271.7 68 162.0915 17653.3 13 174.1278 15062.3 11 176.1433 1303047.5 999 184.0523 83615.8 64 188.1066 6144.2 4 194.0732 56971.4 43 212.0836 78785.6 60 252.1149 1227524.5 941 //