MassBank Record: EA026810



 Metolachlor; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA026810
RECORD_TITLE: Metolachlor; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 268

CH$NAME: Metolachlor CH$NAME: 2-chloranyl-N-(2-ethyl-6-methyl-phenyl)-N-(1-methoxypropan-2-yl)ethanamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C15H22ClNO2 CH$EXACT_MASS: 283.1334 CH$SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)CCl)C 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 51218-45-2 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 11.8 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 306.1236 MS$FOCUSED_ION: PRECURSOR_M/Z 284.1412 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Spline MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0udi-0390000000-5adbaad642447020eb22 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 73.0648 C4H9O+ 1 73.0648 -0.02 91.0544 C7H7+ 1 91.0542 1.68 134.0963 C9H12N+ 1 134.0964 -1.09 146.0963 C10H12N+ 1 146.0964 -0.86 158.0963 C11H12N+ 1 158.0964 -0.67 160.1119 C11H14N+ 1 160.1121 -0.91 162.091 C10H12NO+ 1 162.0913 -1.98 176.1434 C12H18N+ 1 176.1434 0.02 184.0526 C9H11ClNO+ 2 184.0524 1.04 194.0731 C11H13ClN+ 2 194.0731 -0.07 212.0837 C11H15ClNO+ 2 212.0837 -0.09 252.115 C14H19ClNO+ 1 252.115 0.01 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 73.0648 19435.7 22 91.0544 1703.1 1 134.0963 5592.5 6 146.0963 7542.1 8 158.0963 6445.9 7 160.1119 8903.2 10 162.091 2164.3 2 176.1434 258097.7 301 184.0526 10088.4 11 194.0731 10994 12 212.0837 19848.7 23 252.115 856100.2 999 //