MassBank Record: UF404002



 Metolachlor; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF404002
RECORD_TITLE: Metolachlor; LC-ESI-ITFT; MS2; CE: 80; 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
PUBLICATION: 
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$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (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: splash10-2z00000000-087659c6e1c01b3d6a35 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 73.0647 C4H9O+ 1 73.0648 -1.08 76.9788 C2H2ClO+ 1 76.9789 -0.67 91.0542 C7H7+ 1 91.0542 -0.63 105.0699 C8H9+ 1 105.0699 0.02 108.0807 C7H10N+ 1 108.0808 -0.74 109.0648 C7H9O+ 2 109.0648 -0.15 117.0698 C9H9+ 1 117.0699 -0.28 119.0855 C9H11+ 1 119.0855 -0.39 120.0808 C8H10N+ 1 120.0808 -0.19 132.0808 C9H10N+ 1 132.0808 0.1 133.0886 C9H11N+ 1 133.0886 -0.38 134.0964 C9H12N+ 1 134.0964 -0.29 135.0805 C9H11O+ 2 135.0804 0.18 143.073 C10H9N+ 1 143.073 0.16 144.0807 C10H10N+ 1 144.0808 -0.41 145.0886 C10H11N+ 1 145.0886 0.19 146.0964 C10H12N+ 1 146.0964 -0.36 147.1043 C10H13N+ 1 147.1043 0.43 148.0756 C9H10NO+ 1 148.0757 -0.68 148.112 C10H14N+ 1 148.1121 -0.32 158.0964 C11H12N+ 1 158.0964 -0.13 159.1043 C11H13N+ 1 159.1043 0.41 160.1121 C11H14N+ 1 160.1121 -0.01 162.0914 C10H12NO+ 1 162.0913 0.16 174.128 C12H16N+ 1 174.1277 1.34 176.1433 C12H18N+ 1 176.1434 -0.64 184.0524 C9H11ClNO+ 2 184.0524 0.08 188.1072 C12H14NO+ 1 188.107 0.9 194.0731 C11H13ClN+ 2 194.0731 -0.25 212.0837 C11H15ClNO+ 2 212.0837 0.07 252.1151 C14H19ClNO+ 1 252.115 0.38 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 73.0647 53794.5 77 76.9788 33263.6 48 91.0542 239504.8 346 105.0699 37392.9 54 108.0807 158420.4 229 109.0648 48260.5 69 117.0698 157586.6 227 119.0855 155589.1 225 120.0808 162705.1 235 132.0808 168495.3 243 133.0886 458181 662 134.0964 690691.3 999 135.0805 20646.2 29 143.073 74619.2 107 144.0807 142167.2 205 145.0886 112390.3 162 146.0964 340951.7 493 147.1043 44333 64 148.0756 17975.6 25 148.112 77278.4 111 158.0964 146495.7 211 159.1043 102250.7 147 160.1121 310095.8 448 162.0914 58989.7 85 174.128 18233 26 176.1433 648999.3 938 184.0524 161818.5 234 188.1072 17429.1 25 194.0731 27140 39 212.0837 22725.6 32 252.1151 50974.8 73 //