ACCESSION: MSBNK-Eawag-EQ417008
RECORD_TITLE: Metalaxyl-M-TP CGA108906; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-014i-9100000000-b2e3642f8b6c40552980
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.23
51.023 C4H3+ 1 51.0229 1.43
53.0022 C3HO+ 1 53.0022 -0.31
53.0386 C4H5+ 1 53.0386 1.27
63.0229 C5H3+ 1 63.0229 -0.07
64.0308 C5H4+ 1 64.0308 0.61
65.0386 C5H5+ 1 65.0386 -0.01
66.0463 C5H6+ 1 66.0464 -0.95
77.0385 C6H5+ 1 77.0386 -1.29
78.0464 C6H6+ 1 78.0464 -0.17
79.0542 C6H7+ 1 79.0542 -0.57
89.0386 C7H5+ 1 89.0386 0.06
90.0464 C7H6+ 1 90.0464 0.08
91.0543 C7H7+ 1 91.0542 0.36
95.0492 C6H7O+ 1 95.0491 1.03
103.054 C8H7+ 1 103.0542 -2.07
104.0493 C7H6N+ 1 104.0495 -2.13
115.0542 C9H7+ 1 115.0542 -0.07
116.0495 C8H6N+ 1 116.0495 -0.07
117.0573 C8H7N+ 1 117.0573 -0.29
130.0649 C9H8N+ 1 130.0651 -1.54
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
50.0151 347744.8 8
51.023 1630686.4 38
53.0022 860522.8 20
53.0386 731798.2 17
63.0229 3054757.5 72
64.0308 338102 8
65.0386 41883416 999
66.0463 541414.3 12
77.0385 723070.5 17
78.0464 219904.2 5
79.0542 763394.1 18
89.0386 8039980 191
90.0464 4143612.5 98
91.0543 17805032 424
95.0492 1795868 42
103.054 692512.2 16
104.0493 608946.4 14
105.0447 961768.3 22
115.0542 1728786.5 41
116.0495 889184.7 21
117.0573 4375587.5 104
130.0649 2041957.9 48
//
