ACCESSION: MSBNK-Eawag-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: 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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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
//