ACCESSION: MSBNK-CASMI_2016-SM868551
RECORD_TITLE: Metolachlor OA; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8685

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$EXACT_MASS: 279.14706
CH$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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.464 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 278.1396
MS$FOCUSED_ION: PRECURSOR_M/Z 278.1398
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0a4i-0390000000-bbd6e556823f966f93d6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  134.0975 C9H12N- 1 134.0975 -0.5
  135.0814 C9H11O- 1 135.0815 -0.66
  142.066 C10H8N- 1 142.0662 -1.28
  143.0739 C10H9N- 1 143.074 -1.16
  144.0819 C10H10N- 1 144.0819 0.03
  156.0819 C11H10N- 1 156.0819 0.22
  158.0976 C11H12N- 1 158.0975 0.25
  160.1132 C11H14N- 1 160.1132 0.27
  170.0975 C12H12N- 1 170.0975 -0.15
  172.1132 C12H14N- 1 172.1132 0.23
  174.1289 C12H16N- 1 174.1288 0.16
  175.1004 C11H13NO- 1 175.1003 0.97
  189.1159 C12H15NO- 1 189.1159 -0.25
  190.1237 C12H16NO- 1 190.1237 -0.13
  204.1392 C13H18NO- 1 204.1394 -0.99
  206.1551 C13H20NO- 1 206.155 0.15
  250.1449 C14H20NO3- 1 250.1449 -0.03
  278.1397 C15H20NO4- 1 278.1398 -0.24
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  134.0975 62747.5 6
  135.0814 70100.5 6
  142.066 30326.2 3
  143.0739 38232.1 3
  144.0819 319066.4 31
  156.0819 155776.5 15
  158.0976 1211352.2 120
  160.1132 475266.6 47
  170.0975 118744.9 11
  172.1132 617483.8 61
  174.1289 1152829.5 114
  175.1004 159403.3 15
  189.1159 13728.4 1
  190.1237 49483.3 4
  204.1392 82898.8 8
  206.1551 10065571 999
  250.1449 93480.9 9
  278.1397 206414.6 20
//