ACCESSION: MSBNK-Eawag-EQ417055
RECORD_TITLE: Metalaxyl-M-TP CGA108906; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-015j-3900000000-bdcc16bf61197aa24d1e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0344 C3H5O- 1 57.0346 -3.58
  72.993 C2HO3- 1 72.9931 -1
  85.0296 C4H5O2- 1 85.0295 1.14
  88.0404 C3H6NO2- 1 88.0404 -0.19
  89.0245 C3H5O3- 1 89.0244 1.16
  91.0553 C7H7- 1 91.0553 -0.76
  106.0663 C7H8N- 1 106.0662 0.71
  107.0503 C7H7O- 1 107.0502 0.26
  116.0506 C8H6N- 1 116.0506 0.05
  130.0662 C9H8N- 1 130.0662 -0.28
  132.0818 C9H10N- 1 132.0819 -0.89
  145.0533 C9H7NO- 1 145.0533 0.07
  158.0614 C10H8NO- 1 158.0611 1.47
  160.0764 C10H10NO- 1 160.0768 -2.46
  178.0882 C10H12NO2- 1 178.0874 4.8
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  57.0344 439993.6 32
  72.993 471939.8 34
  85.0296 1575882.5 116
  88.0404 239261.1 17
  89.0245 11891134 876
  91.0553 158586.4 11
  106.0663 954739.4 70
  107.0503 478369.8 35
  116.0506 13557351 999
  130.0662 6039724 445
  132.0818 2257254 166
  145.0533 11127506 819
  158.0614 419128.5 30
  160.0764 203128.7 14
  178.0882 118060.2 8
//