MassBank Record: EA026560



 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: EA026560
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 NEGATIVE 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$CHROMATOGRAPHY: RETENTION_TIME 9.0 min AC$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$SPLASH: splash10-0ab9-0920000000-feaff5365168f6c0b839 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 134.0975 C9H12N- 1 134.0975 -0.02 144.0821 C10H10N- 1 144.0819 1.51 156.0819 C11H10N- 1 156.0819 0.11 158.0978 C11H12N- 1 158.0975 1.63 160.1133 C11H14N- 1 160.1132 0.61 170.0976 C12H12N- 1 170.0975 0.63 172.1135 C12H14N- 1 172.1132 2.02 174.1292 C12H16N- 1 174.1288 2.05 175.1006 C11H13NO- 1 175.1003 1.81 190.1239 C12H16NO- 1 190.1237 0.75 204.1397 C13H18NO- 1 204.1394 1.38 206.1553 C13H20NO- 1 206.155 1.51 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 134.0975 18496.1 108 144.0821 37137.3 218 156.0819 13847.5 81 158.0978 169613.1 999 160.1133 93693.4 551 170.0976 16204.3 95 172.1135 68110 401 174.1292 145109.9 854 175.1006 10110.5 59 190.1239 5620.1 33 204.1397 8968.1 52 206.1553 137034.6 807 //