ACCESSION: MSBNK-Eawag-EA026554
RECORD_TITLE: Metolachlor OXA; LC-ESI-ITFT; MS2; CE: 45%; 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 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 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 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$SPLASH: splash10-0ab9-0920000000-dcfc9f7162513fcad292
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  134.0969 C9H12N- 1 134.0975 -4.27
  144.082 C10H10N- 1 144.0819 0.54
  156.0815 C11H10N- 1 156.0819 -2.45
  158.0979 C11H12N- 1 158.0975 2.32
  160.1135 C11H14N- 1 160.1132 1.73
  170.0977 C12H12N- 1 170.0975 1.1
  172.1137 C12H14N- 1 172.1132 2.77
  174.129 C12H16N- 1 174.1288 1.07
  175.0995 C11H13NO- 1 175.1003 -4.18
  204.1392 C13H18NO- 1 204.1394 -1.12
  206.1551 C13H20NO- 1 206.155 0.45
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  134.0969 21101.6 78
  144.082 71750.2 265
  156.0815 26759.3 99
  158.0979 269900.8 999
  160.1135 150726.7 557
  170.0977 35044.9 129
  172.1137 116889.5 432
  174.129 236418.1 875
  175.0995 17226.4 63
  204.1392 13772.9 50
  206.1551 206166.7 763
//