ACCESSION: MSBNK-Athens_Univ-AU205805
RECORD_TITLE: Metolachlor-OXA; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2015.12.05
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2058

CH$NAME: Metolachlor-OXA
CH$NAME: Metolachlor OA
CH$NAME: 2-[2-ethyl-N-(1-methoxypropan-2-yl)-6-methylanilino]-2-oxoacetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₂₁NO₄
CH$EXACT_MASS: 279.1470582
CH$SMILES: CCC1=CC=CC(C)=C1N(C(C)COC)C(=O)C(O)=O
CH$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: CHEBI 83652
CH$LINK: PUBCHEM CID:15842092
CH$LINK: INCHIKEY LNOOSYCKMKZOJB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 21170688
CH$LINK: COMPTOX DTXSID6037568

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.2 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 280.1541
MS$FOCUSED_ION: PRECURSOR_M/Z 280.1543
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-001i-0900000000-579efa2618ad873caebe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0535 C9H7+ 1 115.0542 -6
  117.0561 C8H7N+ 2 117.0573 -9.89
  117.0696 C9H9+ 1 117.0699 -2.67
  118.0645 C8H8N+ 2 118.0651 -5.1
  119.0721 C8H9N+ 2 119.073 -7.55
  120.0808 C8H10N+ 1 120.0808 0.2
  130.064 C9H8N+ 2 130.0651 -8.84
  131.0717 C9H9N+ 2 131.073 -9.46
  132.0801 C9H10N+ 2 132.0808 -5.49
  133.0876 C9H11N+ 2 133.0886 -7.37
  134.0956 C9H12N+ 2 134.0964 -5.84
  143.0709 C7H11O3+ 2 143.0703 4.06
  144.0801 C10H10N+ 2 144.0808 -4.58
  145.0866 C7H13O3+ 2 145.0859 4.73
  146.0953 C10H12N+ 2 146.0964 -7.7
  148.1106 C7H16O3+ 2 148.1094 8.38
  149.0223 C8H5O3+ 1 149.0233 -7.04
  158.0948 C8H14O3+ 2 158.0937 6.74
  160.1122 C11H14N+ 2 160.1121 1.08
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  115.0535 344 83
  117.0561 692 168
  117.0696 616 150
  118.0645 928 226
  119.0721 1084 264
  120.0808 396 96
  130.064 4092 999
  131.0717 3044 743
  132.0801 1980 483
  133.0876 724 176
  134.0956 832 203
  143.0709 476 116
  144.0801 2780 678
  145.0866 664 162
  146.0953 1384 337
  148.1106 668 163
  149.0223 496 121
  158.0948 372 90
  160.1122 644 157
//