MassBank Record: AU205903

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Metolachlor-Morpholinone; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU205903
RECORD_TITLE: Metolachlor-Morpholinone; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2015.12.04
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2059

CH$NAME: Metolachlor-Morpholinone CH$NAME: 4-(2-ethyl-6-methylphenyl)-5-methylmorpholin-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C14H19NO2 CH$EXACT_MASS: 233.1415788 CH$SMILES: CCC1=CC=CC(C)=C1N1C(C)COCC1=O CH$IUPAC: InChI=1S/C14H19NO2/c1-4-12-7-5-6-10(2)14(12)15-11(3)8-17-9-13(15)16/h5-7,11H,4,8-9H2,1-3H3 CH$LINK: CAS 120375-14-6 CH$LINK: CHEBI 83509 CH$LINK: PUBCHEM CID:179957 CH$LINK: INCHIKEY DVBDYPDVNRJKNJ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 156619 CH$LINK: COMPTOX DTXSID30891443
AC$INSTRUMENT: Bruker maXis Impact AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min AC$CHROMATOGRAPHY: RETENTION_TIME 7.6 min AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 234.1484 MS$FOCUSED_ION: PRECURSOR_M/Z 234.1489 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3
PK$SPLASH: splash10-000t-0930000000-233c61b4c6d4775510f1 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 115.0532 C9H7+ 1 115.0542 -8.51 117.0563 C8H7N+ 1 117.0573 -8.73 117.0687 C9H9+ 1 117.0699 -9.96 120.08 C8H10N+ 1 120.0808 -6.07 121.0638 C8H9O+ 1 121.0648 -8.08 121.0834 C3H11N3O2+ 1 121.0846 -10.02 129.0687 C10H9+ 1 129.0699 -9.4 131.0841 C10H11+ 1 131.0855 -11.1 132.0436 C8H6NO+ 1 132.0444 -5.65 133.0512 C8H7NO+ 1 133.0522 -7.61 134.0572 C3H8N3O3+ 1 134.056 8.99 136.1092 C4H14N3O2+ 1 136.1081 8.36 137.0955 C9H13O+ 1 137.0961 -4.22 143.0716 C10H9N+ 1 143.073 -9.72 143.0846 C11H11+ 1 143.0855 -6.8 146.0953 C10H12N+ 1 146.0964 -7.38 148.0746 C9H10NO+ 1 148.0757 -7.13 148.1111 C10H14N+ 1 148.1121 -6.32 149.0777 C4H11N3O3+ 1 149.0795 -11.93 149.0947 C10H13O+ 1 149.0961 -9.43 149.1143 C5H15N3O2+ 2 149.1159 -10.46 160.1111 C11H14N+ 1 160.1121 -6.36 161.0824 C10H11NO+ 1 161.0835 -6.95 161.1144 C6H15N3O2+ 2 161.1159 -8.94 162.0899 C10H12NO+ 1 162.0913 -8.61 162.1261 C11H16N+ 1 162.1277 -9.73 163.0939 C5H13N3O3+ 1 163.0951 -7.61 172.1104 C12H14N+ 1 172.1121 -9.94 173.1183 C12H15N+ 1 173.1199 -9.21 174.0901 C11H12NO+ 1 174.0913 -7.29 175.0982 C11H13NO+ 1 175.0992 -5.28 176.1422 C12H18N+ 1 176.1434 -6.73 177.1117 C11H15NO+ 1 177.1148 -17.42 177.1453 C7H19N3O2+ 1 177.1472 -10.61 186.1266 C13H16N+ 1 186.1277 -5.84 188.1055 C12H14NO+ 1 188.107 -7.94 188.1422 C13H18N+ 1 188.1434 -6.17 189.1459 C8H19N3O2+ 1 189.1472 -6.56 192.1013 C11H14NO2+ 1 192.1019 -3.28 193.1084 C11H15NO2+ 1 193.1097 -6.75 204.1361 C13H18NO+ 1 204.1383 -10.65 206.1168 C12H16NO2+ 1 206.1176 -3.57 216.1377 C14H18NO+ 1 216.1383 -2.62 234.149 C14H20NO2+ 1 234.1489 0.7 235.1521 C13[13]CH20NO2+ 1 235.1521 0 236.1547 C12[13]C2H20NO2+ 1 236.1548 -0.42 PK$NUM_PEAK: 46 PK$PEAK: m/z int. rel.int. 115.0532 4560 16 117.0563 6220 22 117.0687 6916 25 120.08 175568 640 121.0638 1992 7 121.0834 12760 46 129.0687 3492 12 131.0841 6672 24 132.0436 1900 6 133.0512 28512 104 134.0572 3404 12 136.1092 2736 9 137.0955 1656 6 143.0716 5304 19 143.0846 1776 6 146.0953 146556 534 148.0746 169528 618 148.1111 155256 566 149.0777 13648 49 149.0947 2216 8 149.1143 15332 55 160.1111 161088 587 161.0824 8668 31 161.1144 16868 61 162.0899 20408 74 162.1261 2240 8 163.0939 1604 5 172.1104 3252 11 173.1183 2184 7 174.0901 2628 9 175.0982 2776 10 176.1422 36428 132 177.1117 4744 17 177.1453 4016 14 186.1266 2948 10 188.1055 1832 6 188.1422 13664 49 189.1459 2320 8 192.1013 1848 6 193.1084 4248 15 204.1361 2692 9 206.1168 88796 324 216.1377 2848 10 234.149 273784 999 235.1521 36364 133 236.1547 3656 13 //