ACCESSION: MSBNK-Eawag-EQ417053
RECORD_TITLE: Metalaxyl-M-TP CGA108906; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-000j-5900000000-d269a816716630151e8b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
72.9933 C2HO3- 1 72.9931 2.45
85.0296 C4H5O2- 1 85.0295 1.23
88.0406 C3H6NO2- 1 88.0404 2.24
89.0245 C3H5O3- 1 89.0244 1.08
91.0554 C7H7- 1 91.0553 1.33
106.066 C7H8N- 1 106.0662 -1.74
107.0503 C7H7O- 1 107.0502 0.18
116.0506 C8H6N- 1 116.0506 0.25
130.0662 C9H8N- 1 130.0662 -0.52
132.0818 C9H10N- 1 132.0819 -0.43
134.0976 C9H12N- 1 134.0975 0.91
142.0661 C10H8N- 1 142.0662 -0.65
145.0533 C9H7NO- 1 145.0533 -0.14
158.0613 C10H8NO- 1 158.0611 0.89
160.0767 C10H10NO- 1 160.0768 -0.27
174.0556 C10H8NO2- 1 174.0561 -2.33
176.0716 C10H10NO2- 1 176.0717 -0.32
178.0873 C10H12NO2- 1 178.0874 -0.09
204.0668 C11H10NO3- 1 204.0666 0.85
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
72.9933 410486.1 10
85.0296 2572565 67
88.0406 292760 7
89.0245 38106264 999
91.0554 511469.6 13
106.066 585010.9 15
107.0503 436979.1 11
116.0506 4747662 124
130.0662 2940879.2 77
132.0818 13450681 352
134.0976 474118.5 12
142.0661 181701.5 4
145.0533 26058214 683
158.0613 417033.2 10
160.0767 9598303 251
174.0556 213056.2 5
176.0716 10674831 279
178.0873 3271863 85
204.0668 931420.2 24
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