MassBank Record: EA026558



 Metolachlor OXA; LC-ESI-ITFT; MS2; CE: 15%; R=15000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA026558
RECORD_TITLE: Metolachlor OXA; LC-ESI-ITFT; MS2; CE: 15%; 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 NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (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$CHROMATOGRAPHY: RETENTION_TIME 9.0 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 278.1398 MS$FOCUSED_ION: PRECURSOR_M/Z 278.1398 MS$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$SPLASH: splash10-0a4i-0090000000-55e24e343a0eaa02fce9 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 144.0818 C10H10N- 1 144.0819 -0.44 158.0902 C3H14N2O5- 1 158.0908 -3.73 158.0975 C11H12N- 1 158.0975 -0.34 160.1136 C11H14N- 1 160.1132 2.6 172.1138 C12H14N- 1 172.1132 3.64 174.129 C12H16N- 1 174.1288 0.79 206.1554 C13H20NO- 1 206.155 1.95 278.1399 C15H20NO4- 1 278.1398 0.39 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 144.0818 7003 2 158.0902 8304.2 2 158.0975 25435.2 8 160.1136 7291.2 2 172.1138 28763.9 9 174.129 158300.1 51 206.1554 3063558.8 999 278.1399 330030.8 107 //