ACCESSION: MSBNK-Eawag-EQ417007
RECORD_TITLE: Metalaxyl-M-TP CGA108906; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-00kf-9200000000-9b6e60e70371b821e70f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 -1.42
53.0021 C3HO+ 1 53.0022 -1.6
53.0386 C4H5+ 1 53.0386 0.12
55.0179 C3H3O+ 1 55.0178 0.41
63.0229 C5H3+ 1 63.0229 0.05
65.0386 C5H5+ 1 65.0386 0.1
66.0464 C5H6+ 1 66.0464 -0.37
77.0384 C6H5+ 1 77.0386 -2.77
79.0542 C6H7+ 1 79.0542 -0.76
89.0385 C7H5+ 1 89.0386 -0.45
90.0465 C7H6+ 1 90.0464 1.36
91.0543 C7H7+ 1 91.0542 0.36
93.0576 C6H7N+ 1 93.0573 3.63
95.0492 C6H7O+ 1 95.0491 0.23
103.0542 C8H7+ 1 103.0542 0.07
104.0496 C7H6N+ 1 104.0495 1.25
105.0701 C8H9+ 1 105.0699 2.05
106.0652 C7H8N+ 1 106.0651 0.45
109.0645 C7H9O+ 1 109.0648 -2.6
115.0543 C9H7+ 1 115.0542 0.4
117.0573 C8H7N+ 1 117.0573 -0.03
118.0651 C8H8N+ 1 118.0651 -0.38
119.0494 C8H7O+ 1 119.0491 1.89
129.057 C9H7N+ 1 129.0573 -2.29
130.0651 C9H8N+ 1 130.0651 0.11
131.0728 C9H9N+ 1 131.073 -1.03
132.0807 C9H10N+ 1 132.0808 -0.3
134.0601 C8H8NO+ 1 134.06 0.74
141.0572 C10H7N+ 1 141.0573 -0.77
142.0656 C10H8N+ 1 142.0651 3.67
144.045 C9H6NO+ 1 144.0444 4.28
144.0558 C10H8O+ NA 144.057 -8.14
144.081 C10H10N+ 1 144.0808 1.36
145.0524 C9H7NO+ 1 145.0522 1.23
158.0601 C10H8NO+ 1 158.06 0.21
159.0681 C10H9NO+ 1 159.0679 1.39
160.0757 C10H10NO+ 1 160.0757 -0.11
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
51.0229 277229.4 4
53.0021 349216.3 5
53.0386 446424.9 6
55.0179 393981.2 6
63.0229 1041114.7 15
65.0386 39928704 609
66.0464 404944.8 6
77.0384 613258.7 9
79.0542 1358676.5 20
89.0385 3617972 55
90.0465 3652416.8 55
91.0543 65463636 999
93.0576 268629.1 4
95.0492 1162816.1 17
103.0542 1248956 19
104.0496 641601.5 9
105.0448 596434.9 9
105.0701 1194770.5 18
106.0652 731660.3 11
109.0645 317496.5 4
115.0543 3347756.8 51
117.0573 14433671 220
118.0651 990404.1 15
119.0494 930378.2 14
119.0605 262041.2 3
129.057 312405.8 4
130.0651 3340332 50
131.0728 561055.6 8
132.0807 729964.1 11
134.0601 913418.1 13
141.0572 509267.5 7
142.0656 1174279.4 17
144.045 427609.2 6
144.0558 337421.7 5
144.081 891694.6 13
145.0524 637184.5 9
158.0601 1090356.4 16
159.0681 959677.5 14
160.0757 2251459.2 34
//
