MassBank Record: EA010056



 Alachlor OXA; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA010056
RECORD_TITLE: Alachlor OXA; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [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 100

CH$NAME: Alachlor OXA CH$NAME: 2-[(2,6-diethylphenyl)-(methoxymethyl)amino]-2-oxidanylidene-ethanoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C14H19NO4 CH$EXACT_MASS: 265.1314 CH$SMILES: CCc1cccc(CC)c1N(COC)C(=O)C(O)=O CH$IUPAC: InChI=1S/C14H19NO4/c1-4-10-7-6-8-11(5-2)12(10)15(9-19-3)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18) CH$LINK: CAS 171262-17-2 CH$LINK: PUBCHEM CID:14924483 CH$LINK: INCHIKEY MHCYOELBTPOBIU-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 21170709
AC$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 75 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 7500 AC$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$CHROMATOGRAPHY: RETENTION_TIME 7.4 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 264.1234 MS$FOCUSED_ION: PRECURSOR_M/Z 264.1241 MS$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$SPLASH: splash10-0a4i-0900000000-fc134fb21d2dc8e45a8d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 143.0739 C10H9N- 1 143.074 -0.89 144.0818 C10H10N- 1 144.0819 -0.44 158.0975 C11H12N- 1 158.0975 -0.21 160.1124 C11H14N- 1 160.1132 -4.58 175.064 C10H9NO2- 1 175.0639 0.76 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 143.0739 126500.2 233 144.0818 39724.6 73 158.0975 540679.1 999 160.1124 25024 46 175.064 11401.7 21 //