ACCESSION: MSBNK-Eawag-EQ417006
RECORD_TITLE: Metalaxyl-M-TP CGA108906; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-01ox-6900000000-003af094126d7223476c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0178 C3H3O+ 1 55.0178 0.13
63.0228 C5H3+ 1 63.0229 -1.95
65.0386 C5H5+ 1 65.0386 -0.13
79.0542 C6H7+ 1 79.0542 0.2
89.0385 C7H5+ 1 89.0386 -0.62
90.0467 C7H6+ 1 90.0464 3.3
91.0542 C7H7+ 1 91.0542 0.19
95.0491 C6H7O+ 1 95.0491 -0.25
103.0542 C8H7+ 1 103.0542 -0.44
104.0494 C7H6N+ 1 104.0495 -1.03
105.0699 C8H9+ 1 105.0699 0.09
106.0653 C7H8N+ 1 106.0651 1.45
109.0646 C7H9O+ 1 109.0648 -1.41
115.0543 C9H7+ 1 115.0542 0.4
116.0493 C8H6N+ 1 116.0495 -1.19
117.0573 C8H7N+ 1 117.0573 -0.29
118.0651 C8H8N+ 1 118.0651 0.2
119.0492 C8H7O+ 1 119.0491 0.29
120.0808 C8H10N+ 1 120.0808 -0.1
130.0652 C9H8N+ 1 130.0651 0.46
131.0728 C9H9N+ 1 131.073 -1.26
132.0808 C9H10N+ 1 132.0808 -0.07
134.0599 C8H8NO+ 1 134.06 -0.85
142.0652 C10H8N+ 1 142.0651 0.67
143.0729 C10H9N+ 1 143.073 -0.27
144.0446 C9H6NO+ 1 144.0444 1.63
144.081 C10H10N+ 1 144.0808 1.36
145.0521 C9H7NO+ 1 145.0522 -0.87
146.0599 C9H8NO+ 1 146.06 -0.62
158.0601 C10H8NO+ 1 158.06 0.11
159.0676 C10H9NO+ 1 159.0679 -1.77
160.0757 C10H10NO+ 1 160.0757 0.18
162.0554 C9H8NO2+ 1 162.055 3.02
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
55.0178 622401.1 6
63.0228 350485 3
65.0386 10880132 117
79.0542 845976.2 9
89.0385 626171.7 6
90.0467 1276799.9 13
91.0542 92144880 999
95.0491 596462.4 6
103.0542 1442015.4 15
104.0494 326240.1 3
105.0699 3079635.5 33
106.0653 865953.4 9
109.0646 916183.8 9
115.0543 4690996 50
116.0493 1473161.8 15
117.0573 25233566 273
118.0651 7348852 79
119.0492 7697664.5 83
119.06 830385.5 9
120.0808 433713.4 4
130.0652 2868317.2 31
131.0728 1748130.8 18
132.0441 334432 3
132.0808 9533642 103
134.0599 912614.4 9
142.0652 4440891.5 48
143.0729 289431.4 3
144.0446 508713.9 5
144.081 4120967.8 44
145.0521 2592459 28
146.0599 3052918.8 33
158.0601 2931514.2 31
159.0676 2519468.2 27
160.0757 48588280 526
162.0554 633761.8 6
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