MassBank Record: SM868501



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


ACCESSION: SM868501
RECORD_TITLE: Metolachlor OA; 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 8685

CH$NAME: Metolachlor OA CH$NAME: 2-[2-ethyl-N-(1-methoxypropan-2-yl)-6-methylanilino]-2-oxoacetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C15H21NO4 CH$EXACT_MASS: 279.14706 CH$SMILES: CCC1=CC=CC(C)=C1N(C(C)COC)C(=O)C(O)=O CH$IUPAC: InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19) CH$LINK: CAS 152019-73-3 CH$LINK: CHEBI 83652 CH$LINK: PUBCHEM CID:15842092 CH$LINK: INCHIKEY LNOOSYCKMKZOJB-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 21170688
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 11.652 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 280.1542 MS$FOCUSED_ION: PRECURSOR_M/Z 280.1543 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$SPLASH: splash10-0002-1490000000-edc8026e3658a165c9d8 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 59.0493 C3H7O+ 1 59.0491 2.76 73.0649 C4H9O+ 1 73.0648 0.81 91.0542 C7H7+ 1 91.0542 -0.34 93.0699 C7H9+ 1 93.0699 0.04 105.0699 C8H9+ 1 105.0699 0.12 108.0808 C7H10N+ 1 108.0808 0.09 117.0572 C8H7N+ 1 117.0573 -0.48 117.0699 C9H9+ 1 117.0699 -0.18 118.0651 C8H8N+ 1 118.0651 -0.21 119.0729 C8H9N+ 1 119.073 -0.33 119.0855 C9H11+ 1 119.0855 0.03 120.0808 C8H10N+ 1 120.0808 -0.13 129.0699 C10H9+ 1 129.0699 0.52 130.0651 C9H8N+ 1 130.0651 0.17 131.0729 C9H9N+ 1 131.073 -0.08 132.0808 C9H10N+ 1 132.0808 0.14 133.0886 C9H11N+ 1 133.0886 0.01 134.0602 C8H8NO+ 1 134.06 0.98 134.0964 C9H12N+ 1 134.0964 0.12 144.0808 C10H10N+ 1 144.0808 -0.08 145.0887 C10H11N+ 1 145.0886 0.6 146.0964 C10H12N+ 1 146.0964 -0.08 147.1041 C10H13N+ 1 147.1043 -0.77 148.112 C10H14N+ 1 148.1121 -0.2 158.0965 C11H12N+ 1 158.0964 0.36 159.1043 C11H13N+ 1 159.1043 0.37 160.0757 C10H10NO+ 1 160.0757 -0.12 160.1121 C11H14N+ 1 160.1121 0.2 161.1198 C11H15N+ 1 161.1199 -0.63 162.0913 C10H12NO+ 1 162.0913 0.02 174.0914 C11H12NO+ 1 174.0913 0.44 174.1278 C12H16N+ 1 174.1277 0.47 176.1435 C12H18N+ 1 176.1434 0.42 184.1124 C13H14N+ 1 184.1121 1.54 202.1226 C13H16NO+ 1 202.1226 -0.24 204.1384 C13H18NO+ 1 204.1383 0.4 206.1543 C13H20NO+ 1 206.1539 1.85 208.0969 C11H14NO3+ 1 208.0968 0.57 220.1332 C13H18NO2+ 1 220.1332 0.15 234.1489 C14H20NO2+ 1 234.1489 0.01 248.1282 C14H18NO3+ 1 248.1281 0.36 280.1545 C15H22NO4+ 1 280.1543 0.59 PK$NUM_PEAK: 42 PK$PEAK: m/z int. rel.int. 59.0493 1057398.2 13 73.0649 7616466 97 91.0542 851691.7 10 93.0699 433670.8 5 105.0699 165638.5 2 108.0808 147823.3 1 117.0572 112464.2 1 117.0699 641459.8 8 118.0651 762615.1 9 119.0729 393396.3 5 119.0855 785418.7 10 120.0808 333860.8 4 129.0699 406940.8 5 130.0651 186064.2 2 131.0729 3686960.8 47 132.0808 1359854.5 17 133.0886 887598.3 11 134.0602 403422.6 5 134.0964 2525952.2 32 144.0808 2804737.5 35 145.0887 833034.4 10 146.0964 8460843 107 147.1041 271269.2 3 148.112 5661447 72 158.0965 182366.8 2 159.1043 388291.8 4 160.0757 819437.9 10 160.1121 1365449.8 17 161.1198 128543.8 1 162.0913 1802000.8 22 174.0914 292750.8 3 174.1278 1075799.1 13 176.1435 3308903.5 42 184.1124 294871.3 3 202.1226 1192365.6 15 204.1384 622289.1 7 206.1543 227501 2 208.0969 340442.4 4 220.1332 1872424.1 23 234.1489 899152.9 11 248.1282 78366600 999 280.1545 5911862 75 //