MassBank Record: SM868601



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


ACCESSION: SM868601
RECORD_TITLE: Metolachlor ESA; 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 8686

CH$NAME: Metolachlor ESA CH$NAME: 2-[2-ethyl-N-(1-methoxypropan-2-yl)-6-methylanilino]-2-oxoethanesulfonic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C15H23NO5S CH$EXACT_MASS: 329.12969 CH$SMILES: CCC1=CC=CC(C)=C1N(C(C)COC)C(=O)CS(O)(=O)=O CH$IUPAC: InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20) CH$LINK: CAS 171118-09-5 CH$LINK: CHEBI 83679 CH$LINK: PUBCHEM CID:6426849 CH$LINK: INCHIKEY CIGKZVUEZXGYSV-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 4932269
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 12.107 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 330.137 MS$FOCUSED_ION: PRECURSOR_M/Z 330.137 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$SPLASH: splash10-0002-0391000000-88cc57093d0792287159 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 73.0649 C4H9O+ 1 73.0648 1.13 82.0652 C5H8N+ 1 82.0651 0.33 108.0809 C7H10N+ 1 108.0808 1.29 117.0701 C9H9+ 1 117.0699 1.65 120.0808 C8H10N+ 1 120.0808 0.06 131.0732 C9H9N+ 2 131.073 1.55 132.0808 C9H10N+ 1 132.0808 0.14 133.0888 C9H11N+ 2 133.0886 1.27 133.1012 C10H13+ 1 133.1012 -0.01 134.0965 C9H12N+ 2 134.0964 0.23 135.1043 C9H13N+ 1 135.1043 0.1 136.1121 C9H14N+ 2 136.1121 0.4 143.0856 C11H11+ 1 143.0855 0.27 144.0808 C10H10N+ 2 144.0808 0.23 145.0887 C10H11N+ 2 145.0886 0.81 145.1012 C11H13+ 1 145.1012 0.16 146.0965 C10H12N+ 2 146.0964 0.24 148.0757 C9H10NO+ 2 148.0757 0.38 148.1121 C10H14N+ 2 148.1121 0.11 158.0965 C11H12N+ 2 158.0964 0.64 158.1091 C12H14+ 1 158.109 0.34 159.1044 C11H13N+ 2 159.1043 1.14 160.1121 C11H14N+ 2 160.1121 0.39 162.0914 C10H12NO+ 2 162.0913 0.3 174.1279 C12H16N+ 2 174.1277 0.83 175.1357 C12H17N+ 2 175.1356 0.67 176.1435 C12H18N+ 2 176.1434 0.51 188.1071 C12H14NO+ 2 188.107 0.82 188.1434 C13H18N+ 2 188.1434 0.21 202.1227 C13H16NO+ 2 202.1226 0.36 216.1389 C8H24O4S+ 2 216.139 -0.36 217.1462 C14H19NO+ 1 217.1461 0.39 218.1542 C14H20NO+ 1 218.1539 1.11 232.1331 C14H18NO2+ 2 232.1332 -0.57 234.1491 C14H20NO2+ 1 234.1489 1.24 240.069 C11H14NO3S+ 1 240.0689 0.5 258.0796 C11H16NO4S+ 1 258.0795 0.71 280.0998 C14H18NO3S+ 1 280.1002 -1.47 298.111 C14H20NO4S+ 1 298.1108 0.8 330.1372 C15H24NO5S+ 1 330.137 0.63 PK$NUM_PEAK: 40 PK$PEAK: m/z int. rel.int. 73.0649 1676160.9 40 82.0652 200330 4 108.0809 89096 2 117.0701 49199 1 120.0808 136116.2 3 131.0732 62116.8 1 132.0808 551916.9 13 133.0888 213203.7 5 133.1012 58272 1 134.0965 628937.8 15 135.1043 58787.6 1 136.1121 722788.2 17 143.0856 256127.6 6 144.0808 343877.7 8 145.0887 242325 5 145.1012 83923.8 2 146.0965 1263207.5 30 148.0757 79192 1 148.1121 246323.2 6 158.0965 337264 8 158.1091 238108.3 5 159.1044 339808.2 8 160.1121 7689288 187 162.0914 64019.9 1 174.1279 3445361.8 84 175.1357 1326587.4 32 176.1435 3133228.8 76 188.1071 514837.5 12 188.1434 106005.7 2 202.1227 12924505 315 216.1389 88097.3 2 217.1462 421093.1 10 218.1542 158328.2 3 232.1331 120191.8 2 234.1491 414653.8 10 240.069 75152.8 1 258.0796 307569.9 7 280.0998 132424.2 3 298.111 40890944 999 330.1372 8185291.5 199 //