ACCESSION: MSBNK-Eawag-EQ417051
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 NEGATIVE
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 5.743 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$SPLASH: splash10-0udi-2290000000-d4ffc044c96e2b5b0f76
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
89.0245 C3H5O3- 1 89.0244 0.91
106.0662 C7H8N- 1 106.0662 -0.45
107.0504 C7H7O- 1 107.0502 1.4
130.066 C9H8N- 1 130.0662 -1.69
142.051 C6H8NO3- 1 142.051 0.19
145.0526 C9H7NO- NA 145.0533 -5.19
160.0768 C10H10NO- 1 160.0768 -0.17
174.0563 C10H8NO2- 1 174.0561 1.18
176.0715 C10H10NO2- 1 176.0717 -0.93
178.0871 C10H12NO2- 1 178.0874 -1.63
186.056 C11H8NO2- 1 186.0561 -0.13
191.0954 C11H13NO2- 1 191.0952 1.19
204.0666 C11H10NO3- 1 204.0666 -0.2
206.1183 C12H16NO2- 1 206.1187 -1.61
250.1086 C13H16NO4- 1 250.1085 0.62
294.0982 C14H16NO6- 1 294.0983 -0.37
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
89.0245 22458844 357
106.0662 902877.9 14
107.0504 238159.7 3
130.066 260839.2 4
142.051 144648.5 2
145.0526 800564.1 12
160.0768 8311336 132
174.0563 902397.6 14
176.0715 6363355.5 101
178.0871 1861120 29
186.056 378857.2 6
191.0954 506162.2 8
204.0666 62693292 999
206.1183 157817.2 2
250.1086 3866967.8 61
294.0982 12487343 198
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