ACCESSION: MSBNK-Eawag-EQ417009
RECORD_TITLE: Metalaxyl-M-TP CGA108906; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-014i-9000000000-e6dfb7681d9e7f6303b5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.61
51.023 C4H3+ 1 51.0229 1.35
53.0022 C3HO+ 1 53.0022 0.05
53.0386 C4H5+ 1 53.0386 0.4
62.0152 C5H2+ 1 62.0151 1.07
63.0229 C5H3+ 1 63.0229 0.23
64.0307 C5H4+ 1 64.0308 -0.82
65.0386 C5H5+ 1 65.0386 0.22
66.0463 C5H6+ 1 66.0464 -1.41
75.0228 C6H3+ 1 75.0229 -1.8
77.0385 C6H5+ 1 77.0386 -1.39
89.0386 C7H5+ 1 89.0386 0.23
90.0464 C7H6+ 1 90.0464 0.17
91.0543 C7H7+ 1 91.0542 0.44
95.049 C6H7O+ 1 95.0491 -1.3
102.0465 C8H6+ 1 102.0464 0.7
103.0543 C8H7+ 1 103.0542 0.89
104.0495 C7H6N+ 1 104.0495 0.29
115.0543 C9H7+ 1 115.0542 0.53
116.0497 C8H6N+ 1 116.0495 1.97
117.0574 C8H7N+ 1 117.0573 1.28
130.0654 C9H8N+ 1 130.0651 1.87
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
50.0151 1028114.4 42
51.023 3157448 131
53.0022 1188088.8 49
53.0386 668470.9 27
62.0152 925078.7 38
63.0229 4957300.5 206
64.0307 719948.2 30
65.0386 23962684 999
66.0463 284730.9 11
67.6591 1369860.1 57
75.0228 319250.6 13
77.0385 645822.3 26
89.0386 9289618 387
90.0464 2051907.1 85
91.0543 4248059.5 177
95.049 1995814.6 83
102.0465 264790.3 11
103.0543 486061.9 20
104.0495 385665 16
105.0448 913756.4 38
115.0543 678938.3 28
116.0497 366873.9 15
117.0574 903191.4 37
130.0654 943747.3 39
//
