ACCESSION: MSBNK-Eawag-EQ417001
RECORD_TITLE: Metalaxyl-M-TP CGA108906; LC-ESI-QFT; MS2; CE: 15%; 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 4170

CH$NAME: Metalaxyl-M-TP CGA108906
CH$NAME: 2-[1-carboxyethyl-(2-methoxyacetyl)amino]-3-methylbenzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₇NO₆
CH$EXACT_MASS: 295.1056
CH$SMILES: COCC(=O)N(C(C)C(O)=O)C1=C(C=CC=C1C)C(O)=O
CH$IUPAC: InChI=1S/C14H17NO6/c1-8-5-4-6-10(14(19)20)12(8)15(9(2)13(17)18)11(16)7-21-3/h4-6,9H,7H2,1-3H3,(H,17,18)(H,19,20)
CH$LINK: PUBCHEM CID:117065479
CH$LINK: INCHIKEY WFTHOCDLKYPFJX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 48062958

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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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 5.723 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 296.1129
MS$FOCUSED_ION: PRECURSOR_M/Z 296.1129
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$SPLASH: splash10-0h00-0490000000-b50dc708f30d882ce1c0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  146.0603 C9H8NO+ 1 146.06 1.57
  160.0757 C10H10NO+ 1 160.0757 0.18
  178.0863 C10H12NO2+ 1 178.0863 -0.03
  188.07 C11H10NO2+ 1 188.0706 -3.19
  190.0862 C11H12NO2+ 1 190.0863 -0.39
  206.0812 C11H12NO3+ 1 206.0812 0.37
  208.0971 C11H14NO3+ 1 208.0968 1.44
  222.1125 C12H16NO3+ 1 222.1125 0.17
  224.0922 C11H14NO4+ 1 224.0917 2.22
  236.0917 C12H14NO4+ 1 236.0917 0.01
  250.1074 C13H16NO4+ 1 250.1074 0.03
  268.1182 C13H18NO5+ 1 268.1179 0.99
  278.1023 C14H16NO5+ 1 278.1023 0.02
  296.1129 C14H18NO6+ 1 296.1129 0.12
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  146.0603 1021849 11
  160.0757 73461720 791
  178.0863 53755528 578
  188.07 584645.2 6
  190.0862 12889630 138
  206.0812 21676050 233
  208.0971 1417030 15
  222.1125 12564308 135
  222.1344 567658.1 6
  224.0922 874967.9 9
  236.0917 46462116 500
  250.1074 92778768 999
  268.1182 1016960 10
  278.1023 63347356 682
  296.1129 23589212 253
//