MassBank Record: SM841801



 Metolachlor; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: SM841801
RECORD_TITLE: Metolachlor; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8418

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$EXACT_MASS: 283.13391 CH$SMILES: CCc1cccc(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: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$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 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 11.941 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 284.1408 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$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0udi-0290000000-e0b2499b3e0cd46e333e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 73.0649 C4H9O+ 1 73.0648 0.81 76.9789 C2H2ClO+ 1 76.9789 0.32 91.0542 C7H7+ 1 91.0542 -0.76 108.0809 C7H10N+ 1 108.0808 1.07 109.0648 C7H9O+ 2 109.0648 -0.35 117.0699 C9H9+ 1 117.0699 0.6 118.0652 C8H8N+ 1 118.0651 0.63 119.0857 C9H11+ 1 119.0855 1.25 120.0807 C8H10N+ 1 120.0808 -0.7 130.0653 C9H8N+ 1 130.0651 1.34 131.0731 C9H9N+ 1 131.073 1.32 131.0856 C10H11+ 1 131.0855 0.72 132.0808 C9H10N+ 1 132.0808 0.14 133.0886 C9H11N+ 1 133.0886 -0.1 134.0964 C9H12N+ 1 134.0964 0.01 135.0804 C9H11O+ 2 135.0804 -0.2 136.112 C9H14N+ 1 136.1121 -0.72 143.0728 C10H9N+ 1 143.073 -0.78 144.0809 C10H10N+ 1 144.0808 0.55 145.0885 C10H11N+ 1 145.0886 -0.45 146.0964 C10H12N+ 1 146.0964 -0.18 147.1041 C10H13N+ 1 147.1043 -1.08 148.112 C10H14N+ 1 148.1121 -0.5 158.0965 C11H12N+ 1 158.0964 0.64 159.1043 C11H13N+ 1 159.1043 0.37 160.1121 C11H14N+ 1 160.1121 0.01 162.0911 C10H12NO+ 1 162.0913 -1.4 174.1281 C12H16N+ 1 174.1277 2.23 176.1434 C12H18N+ 1 176.1434 0.25 184.0525 C9H11ClNO+ 2 184.0524 0.47 194.0732 C11H13ClN+ 2 194.0731 0.74 202.123 C13H16NO+ 1 202.1226 1.94 212.0837 C11H15ClNO+ 2 212.0837 -0.05 224.0828 C15H12O2+ 2 224.0832 -1.69 224.1202 C13H19ClN+ 1 224.1201 0.53 252.115 C14H19ClNO+ 1 252.115 0.15 284.1413 C15H23ClNO2+ 1 284.1412 0.39 PK$NUM_PEAK: 37 PK$PEAK: m/z int. rel.int. 73.0649 9762565 29 76.9789 2815087 8 91.0542 1182187.2 3 108.0809 709954.8 2 109.0648 385782.6 1 117.0699 1021589.1 3 118.0652 499369.8 1 119.0857 1183721.4 3 120.0807 1283588.5 3 130.0653 379430.5 1 131.0731 749079.3 2 131.0856 627702.9 1 132.0808 1103882.8 3 133.0886 3304414.8 10 134.0964 12760770 38 135.0804 764498.9 2 136.112 369563.7 1 143.0728 820837.8 2 144.0809 902197.9 2 145.0885 1714005.8 5 146.0964 5538485.5 16 147.1041 832069.1 2 148.112 1513018.9 4 158.0965 3108009.5 9 159.1043 1502547.5 4 160.1121 5137976.5 15 162.0911 1082940.1 3 174.1281 791588.1 2 176.1434 73564512 222 184.0525 3799268.8 11 194.0732 2229232.5 6 202.123 395825.5 1 212.0837 5567271.5 16 224.0828 330467.7 1 224.1202 567369.2 1 252.115 329699584 999 284.1413 54971064 166 //