ACCESSION: MSBNK-Eawag-EQ417056
RECORD_TITLE: Metalaxyl-M-TP CGA108906; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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 5.743 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$SPLASH: splash10-014i-2900000000-aba9ced933f90da63d2f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0343 C3H5O- 1 57.0346 -4.38
  72.9932 C2HO3- 1 72.9931 0.57
  85.0296 C4H5O2- 1 85.0295 1.14
  89.0245 C3H5O3- 1 89.0244 0.91
  106.0662 C7H8N- 1 106.0662 -0.45
  107.0501 C7H7O- 1 107.0502 -1.03
  116.0506 C8H6N- 1 116.0506 0.25
  130.0662 C9H8N- 1 130.0662 -0.52
  132.0817 C9H10N- 1 132.0819 -1.24
  145.0534 C9H7NO- 1 145.0533 0.28
  158.0609 C10H8NO- 1 158.0611 -1.24
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  57.0343 415176.1 41
  72.9932 195260.5 19
  85.0296 732758.5 72
  89.0245 4777118 473
  106.0662 566824.9 56
  107.0501 288253.7 28
  116.0506 10081300 999
  130.0662 4759634.5 471
  132.0817 332461.4 32
  145.0534 3452530.2 342
  158.0609 200406.5 19
//