ACCESSION: MSBNK-Eawag-EQ417956
RECORD_TITLE: Metolachlor-TP NOA413173; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]-
DATE: 2019.12.03
AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], M. Stravs [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2019
PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 4179

CH$NAME: Metolachlor-TP NOA413173
CH$NAME: 2-(2-ethyl-6-methyl-N-(2-sulfoacetyl)anilino)propanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₉NO₆S
CH$EXACT_MASS: 329.0933
CH$SMILES: CCC1=C(N(C(C)C(O)=O)C(=O)CS(O)(=O)=O)C(C)=CC=C1
CH$IUPAC: InChI=1S/C14H19NO6S/c1-4-11-7-5-6-9(2)13(11)15(10(3)14(17)18)12(16)8-22(19,20)21/h5-7,10H,4,8H2,1-3H3,(H,17,18)(H,19,20,21)
CH$LINK: PUBCHEM CID:124040761
CH$LINK: INCHIKEY WOXWIWNBIJDJHI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 72389081

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
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 5.475 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 328.0861
MS$FOCUSED_ION: PRECURSOR_M/Z 328.086
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 2.99.1

PK$SPLASH: splash10-004i-9000000000-fc14b662fd49c1c1ed26
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.9624 O2S- 1 63.9624 -0.87
  64.9704 HO2S- 1 64.9703 2.37
  72.9932 C2HO3- 1 72.9931 0.71
  76.9703 CHO2S- 1 76.9703 0.92
  79.9574 O3S- 1 79.9574 0.72
  80.9652 HO3S- 1 80.9652 0.39
  93.9731 CH2O3S- 1 93.973 0.41
  94.9809 CH3O3S- 1 94.9808 0.51
  120.9601 C2HO4S- 1 120.9601 0.05
  135.0818 C9H11O- 1 135.0815 1.57
  144.0819 C10H10N- 2 144.0819 0.13
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  63.9624 796985.2 17
  64.9704 150868.1 3
  72.9932 174939.7 3
  76.9703 14073706 312
  79.9574 44936988 999
  80.9652 2784898.5 61
  93.9731 462501.2 10
  94.9809 1292626.2 28
  120.9601 1959175.9 43
  135.0818 203350.6 4
  144.0819 614179.9 13
//