ACCESSION: MSBNK-Eawag-EQ417052
RECORD_TITLE: Metalaxyl-M-TP CGA108906; LC-ESI-QFT; MS2; CE: 30%; 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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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 5.743 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 294.0983
MS$FOCUSED_ION: PRECURSOR_M/Z 294.0983
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$SPLASH: splash10-01ri-5920000000-853ba32aa879d234ae34
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.9933 C2HO3- 1 72.9931 2.24
  85.0295 C4H5O2- 1 85.0295 0.24
  89.0245 C3H5O3- 1 89.0244 1.25
  91.0554 C7H7- 1 91.0553 0.33
  106.0662 C7H8N- 1 106.0662 -0.01
  107.0502 C7H7O- 1 107.0502 -0.81
  116.0506 C8H6N- 1 116.0506 0.64
  130.0662 C9H8N- 1 130.0662 -0.16
  132.0818 C9H10N- 1 132.0819 -0.2
  145.0533 C9H7NO- 1 145.0533 -0.14
  158.0607 C10H8NO- 1 158.0611 -2.49
  160.0768 C10H10NO- 1 160.0768 0.31
  174.0561 C10H8NO2- 1 174.0561 0.39
  176.0717 C10H10NO2- 1 176.0717 -0.24
  178.0872 C10H12NO2- 1 178.0874 -0.69
  186.0556 C11H8NO2- 1 186.0561 -2.43
  191.0952 C11H13NO2- 1 191.0952 0.15
  204.0665 C11H10NO3- 1 204.0666 -0.5
  222.0774 C11H12NO4- 1 222.0772 1.15
  250.1083 C13H16NO4- 1 250.1085 -0.79
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  72.9933 205622.4 5
  85.0295 1310508.9 32
  89.0245 40403640 999
  91.0554 406364.5 10
  106.0662 773598.1 19
  107.0502 336982.3 8
  116.0506 405541.8 10
  130.0662 699581.3 17
  132.0818 3382229 83
  145.0533 11208671 277
  158.0607 217572.1 5
  160.0768 26530458 655
  174.0561 937016.6 23
  176.0717 20606370 509
  178.0872 4037227.2 99
  186.0556 636721.2 15
  191.0952 1199851.5 29
  204.0665 17401656 430
  222.0774 260942.3 6
  250.1083 422516.5 10
//