ACCESSION: MSBNK-Eawag-EA026509
RECORD_TITLE: Metolachlor OXA; LC-ESI-ITFT; MS2; CE: 30%; 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: C₁₅H₂₁NO₄
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$LINK: CHEMSPIDER 21170688
CH$LINK: COMPTOX DTXSID6037568

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-0002-0090000000-ddd50299a7b2e415aafa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  73.0648 C4H9O+ 1 73.0648 -0.16
  144.0806 C10H10N+ 1 144.0808 -0.94
  146.0964 C10H12N+ 1 146.0964 -0.38
  148.1121 C10H14N+ 1 148.1121 -0.17
  149.0232 C8H5O3+ 1 149.0233 -0.94
  162.0913 C10H12NO+ 1 162.0913 -0.13
  174.1277 C12H16N+ 1 174.1277 -0.26
  176.1431 C12H18N+ 1 176.1434 -1.34
  202.1224 C13H16NO+ 1 202.1226 -1.29
  204.1384 C13H18NO+ 1 204.1383 0.58
  206.1539 C13H20NO+ 1 206.1539 -0.05
  208.0968 C11H14NO3+ 1 208.0968 0
  208.1696 C13H22NO+ 1 208.1696 -0.05
  220.1333 C13H18NO2+ 1 220.1332 0.34
  234.1487 C14H20NO2+ 1 234.1489 -0.66
  248.1279 C14H18NO3+ 1 248.1281 -0.85
  280.1541 C15H22NO4+ 1 280.1543 -0.84
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  73.0648 389963.5 24
  144.0806 17544.4 1
  146.0964 125970.3 7
  148.1121 45594.7 2
  149.0232 17947.7 1
  162.0913 180649.9 11
  174.1277 41641.1 2
  176.1431 77145.5 4
  202.1224 79969.5 5
  204.1384 64752.9 4
  206.1539 44122.1 2
  208.0968 84309.6 5
  208.1696 16745.1 1
  220.1333 42853.3 2
  234.1487 81366.8 5
  248.1279 15952545 999
  280.1541 116365.3 7
//