ACCESSION: MSBNK-Eawag-EQ417054
RECORD_TITLE: Metalaxyl-M-TP CGA108906; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-001a-4900000000-57edd1510ed346e9b6e6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0346 C3H5O- 1 57.0346 -0.04
72.9931 C2HO3- 1 72.9931 -0.16
85.0295 C4H5O2- 1 85.0295 0.33
88.0404 C3H6NO2- 1 88.0404 0.16
89.0245 C3H5O3- 1 89.0244 1.25
91.0553 C7H7- 1 91.0553 -0.51
106.0661 C7H8N- 1 106.0662 -0.8
107.0503 C7H7O- 1 107.0502 0.97
116.0506 C8H6N- 1 116.0506 0.32
130.0662 C9H8N- 1 130.0662 -0.28
132.0818 C9H10N- 1 132.0819 -0.43
134.0974 C9H12N- 1 134.0975 -0.57
145.0533 C9H7NO- 1 145.0533 0.07
158.0614 C10H8NO- 1 158.0611 1.66
160.0767 C10H10NO- 1 160.0768 -0.74
176.0715 C10H10NO2- 1 176.0717 -1.02
178.0874 C10H12NO2- 1 178.0874 0.08
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
57.0346 194931.9 8
72.9931 587342.2 25
85.0295 2266429.2 97
88.0404 360323.9 15
89.0245 23302676 999
91.0553 345402.6 14
106.0661 564704.1 24
107.0503 381723.8 16
116.0506 11329967 485
130.0662 5934893 254
132.0818 7890993 338
134.0974 364247.3 15
145.0533 20681744 886
158.0614 328288.6 14
160.0767 1284530.1 55
176.0715 1088874.5 46
178.0874 861750.8 36
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