MassBank Record: EA026805



 Metolachlor; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA026805
RECORD_TITLE: Metolachlor; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 7500 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: splash10-0fb9-0920000000-7e6c4e86b08f388ab496 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 73.0649 C4H9O+ 1 73.0648 0.8 76.9788 C2H2ClO+ 1 76.9789 -0.63 91.0544 C7H7+ 1 91.0542 1.9 108.0807 C7H10N+ 1 108.0808 -0.79 109.065 C7H9O+ 2 109.0648 2.28 117.0695 C9H9+ 1 117.0699 -2.88 118.0654 C8H8N+ 1 118.0651 2.49 119.0857 C9H11+ 1 119.0855 1.71 120.0806 C8H10N+ 1 120.0808 -1.3 130.0651 C9H8N+ 1 130.0651 -0.5 131.0729 C9H9N+ 1 131.073 -0.39 132.0809 C9H10N+ 1 132.0808 0.64 133.0887 C9H11N+ 1 133.0886 0.67 134.0965 C9H12N+ 1 134.0964 0.55 135.0815 C6H14ClN+ 1 135.0809 4.38 136.1123 C9H14N+ 1 136.1121 1.57 144.0811 C10H10N+ 1 144.0808 1.97 145.0889 C10H11N+ 1 145.0886 1.72 146.0965 C10H12N+ 1 146.0964 0.23 148.0756 C9H10NO+ 1 148.0757 -0.48 148.1122 C10H14N+ 1 148.1121 1.18 158.0964 C11H12N+ 1 158.0964 -0.1 159.1042 C11H13N+ 1 159.1043 -0.19 160.1121 C11H14N+ 1 160.1121 0.28 162.0915 C10H12NO+ 1 162.0913 0.68 174.1279 C12H16N+ 1 174.1277 0.88 176.1436 C12H18N+ 1 176.1434 1.16 184.0525 C9H11ClNO+ 2 184.0524 0.5 194.073 C11H13ClN+ 2 194.0731 -0.64 212.0838 C11H15ClNO+ 2 212.0837 0.62 252.1149 C14H19ClNO+ 1 252.115 -0.43 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 73.0649 37503.4 54 76.9788 8547.8 12 91.0544 10273.3 15 108.0807 6948.2 10 109.065 3866.3 5 117.0695 7470.6 10 118.0654 4138.1 6 119.0857 18079.4 26 120.0806 11356.2 16 130.0651 7135.7 10 131.0729 7655.6 11 132.0809 9824.1 14 133.0887 33480.1 48 134.0965 111671.8 163 135.0815 5527.1 8 136.1123 4534.9 6 144.0811 8349.3 12 145.0889 13587.5 19 146.0965 60734.6 88 148.0756 5195.5 7 148.1122 16105.5 23 158.0964 40376.6 59 159.1042 17596.7 25 160.1121 64301.6 93 162.0915 12749.5 18 174.1279 10951.6 16 176.1436 683500.6 999 184.0525 53303.2 77 194.073 22335.2 32 212.0838 38579.6 56 252.1149 355084.9 518 //