MassBank Record: EA026510



 Metolachlor OXA; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA026510
RECORD_TITLE: Metolachlor OXA; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [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 265

CH$NAME: Metolachlor OXA CH$NAME: 2-(2-ethyl-N-(2-methoxy-1-methyl-ethyl)-6-methyl-anilino)-2-keto-acetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C15H21N1O4 CH$EXACT_MASS: 279.1471 CH$SMILES: CC1=CC=CC(CC)=C1N(C(C)COC)C(C(O)=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$LINK: PUBCHEM CID:15842092 CH$LINK: INCHIKEY LNOOSYCKMKZOJB-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 21170688
AC$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 45 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$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$CHROMATOGRAPHY: RETENTION_TIME 9.3 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 280.1539 MS$FOCUSED_ION: PRECURSOR_M/Z 280.1543 MS$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$SPLASH: splash10-0002-0690000000-a3834ff5b6206e4d050f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 73.0648 C4H9O+ 1 73.0648 -0.29 91.0541 C7H7+ 1 91.0542 -1.94 93.0699 C7H9+ 1 93.0699 0.25 117.0697 C9H9+ 1 117.0699 -1.08 118.0652 C8H8N+ 1 118.0651 0.29 119.0854 C9H11+ 1 119.0855 -0.64 120.0804 C8H10N+ 1 120.0808 -3.21 129.0701 C10H9+ 1 129.0699 1.73 131.0729 C9H9N+ 1 131.073 -0.01 132.0808 C9H10N+ 1 132.0808 -0.04 133.0885 C9H11N+ 1 133.0886 -0.38 134.06 C8H8NO+ 1 134.06 -0.15 134.0964 C9H12N+ 1 134.0964 -0.34 135.0806 C9H11O+ 1 135.0804 1.4 144.0808 C10H10N+ 1 144.0808 0.17 145.0886 C10H11N+ 1 145.0886 0.06 146.0964 C10H12N+ 1 146.0964 -0.11 147.1041 C10H13N+ 1 147.1043 -0.75 148.112 C10H14N+ 1 148.1121 -0.31 149.023 C8H5O3+ 1 149.0233 -2.15 150.0268 C3H6N2O5+ 1 150.0271 -2.02 158.0965 C11H12N+ 1 158.0964 0.47 159.1043 C11H13N+ 1 159.1043 0.25 160.0756 C10H10NO+ 1 160.0757 -0.25 160.1121 C11H14N+ 1 160.1121 0.21 162.0913 C10H12NO+ 1 162.0913 -0.31 163.0761 C10H11O2+ 1 163.0754 4.62 171.1045 C12H13N+ 1 171.1043 1.75 174.0911 C11H12NO+ 1 174.0913 -1.21 174.1276 C12H16N+ 1 174.1277 -0.55 175.135 C12H17N+ 1 175.1356 -2.92 176.1433 C12H18N+ 1 176.1434 -0.2 184.112 C13H14N+ 1 184.1121 -0.52 202.1226 C13H16NO+ 1 202.1226 -0.35 204.1382 C13H18NO+ 1 204.1383 -0.54 206.1543 C13H20NO+ 1 206.1539 1.84 208.0975 C11H14NO3+ 1 208.0968 3.03 220.1332 C13H18NO2+ 1 220.1332 -0.25 248.1279 C14H18NO3+ 1 248.1281 -0.77 PK$NUM_PEAK: 39 PK$PEAK: m/z int. rel.int. 73.0648 465693.2 64 91.0541 11721.8 1 93.0699 19081.1 2 117.0697 15064.1 2 118.0652 52240.4 7 119.0854 72631.8 10 120.0804 15381.4 2 129.0701 13077.1 1 131.0729 154125.8 21 132.0808 113217.5 15 133.0885 46941.9 6 134.06 52817.8 7 134.0964 258240.6 35 135.0806 10670.5 1 144.0808 284282.9 39 145.0886 68539 9 146.0964 1464070.7 202 147.1041 29447.8 4 148.112 917414.1 127 149.023 19629.9 2 150.0268 14205.5 1 158.0965 10466 1 159.1043 25808.2 3 160.0756 92165.2 12 160.1121 177357 24 162.0913 359530 49 163.0761 10842.3 1 171.1045 7736.8 1 174.0911 55629.2 7 174.1276 240474.4 33 175.135 11649.2 1 176.1433 816737.5 113 184.112 25479.7 3 202.1226 203895.3 28 204.1382 151260 20 206.1543 22416.7 3 208.0975 10076.5 1 220.1332 302713.8 41 248.1279 7205612.5 999 //