ACCESSION: MSBNK-Eawag-EQ417004
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 POSITIVE
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 5.723 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 296.1129
MS$FOCUSED_ION: PRECURSOR_M/Z 296.1129
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$SPLASH: splash10-03di-0900000000-bef9e05ec95a86bcce11
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 1 65.0386 -1.3
91.0542 C7H7+ 1 91.0542 0.11
105.0699 C8H9+ 1 105.0699 0.16
117.0573 C8H7N+ 1 117.0573 -0.16
118.065 C8H8N+ 1 118.0651 -0.76
119.0493 C8H7O+ 1 119.0491 1.32
131.0729 C9H9N+ 1 131.073 -0.33
132.0808 C9H10N+ 1 132.0808 0.05
134.0596 C8H8NO+ 1 134.06 -3.47
142.0651 C10H8N+ 1 142.0651 0.02
144.0808 C10H10N+ 1 144.0808 0.09
145.0522 C9H7NO+ 1 145.0522 -0.24
146.06 C9H8NO+ 1 146.06 -0.2
148.0759 C9H10NO+ 1 148.0757 1.62
158.06 C10H8NO+ 1 158.06 -0.18
159.0678 C10H9NO+ 1 159.0679 -0.72
160.0757 C10H10NO+ 1 160.0757 0.37
162.0542 C9H8NO2+ 1 162.055 -4.7
162.0915 C10H12NO+ 1 162.0913 0.9
163.0628 C9H9NO2+ 1 163.0628 0.32
172.0756 C11H10NO+ 1 172.0757 -0.49
174.092 C11H12NO+ 1 174.0913 3.77
178.0861 C10H12NO2+ 1 178.0863 -1.05
190.086 C11H12NO2+ 1 190.0863 -1.35
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
65.0385 403427.6 1
67.6603 1747092.1 7
91.0542 12552167 54
105.0699 685234.2 2
117.0573 6164386 26
118.065 4863268 21
119.0493 4370129 18
131.0729 684681.1 2
132.0808 10675314 46
134.0596 327288.4 1
142.0651 2103349.5 9
144.0808 4535166 19
145.0522 1081362.1 4
146.06 11418218 49
148.0759 1201144.9 5
158.06 1242078.8 5
159.0678 1016685.1 4
160.0757 230782656 999
162.0542 372929.7 1
162.0915 460445.7 1
163.0628 550667.5 2
172.0756 2861049.2 12
174.092 689761.5 2
178.0861 1790149.6 7
190.086 1614956.5 6
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