ACCESSION: MSBNK-Eawag-EQ417005
RECORD_TITLE: Metalaxyl-M-TP CGA108906; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-03di-2900000000-f49a53b24b919ea5e648
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0178 C3H3O+ 1 55.0178 -0.08
65.0386 C5H5+ 1 65.0386 0.1
91.0543 C7H7+ 1 91.0542 0.36
103.0538 C8H7+ 1 103.0542 -4.15
105.07 C8H9+ 1 105.0699 1.47
109.0646 C7H9O+ 1 109.0648 -1.41
115.0543 C9H7+ 1 115.0542 0.6
116.0496 C8H6N+ 1 116.0495 0.79
117.0573 C8H7N+ 1 117.0573 -0.16
118.0651 C8H8N+ 1 118.0651 -0.05
119.0492 C8H7O+ 1 119.0491 0.42
120.0808 C8H10N+ 1 120.0808 0.02
130.0652 C9H8N+ 1 130.0651 0.81
131.0729 C9H9N+ 1 131.073 -0.68
132.0808 C9H10N+ 1 132.0808 0.05
134.0596 C8H8NO+ 1 134.06 -3.01
142.0652 C10H8N+ 1 142.0651 0.67
144.0447 C9H6NO+ 1 144.0444 2.26
144.0809 C10H10N+ 1 144.0808 0.72
145.0524 C9H7NO+ 1 145.0522 1.13
146.0601 C9H8NO+ 1 146.06 0.42
148.0755 C9H10NO+ 1 148.0757 -1.47
158.0601 C10H8NO+ 1 158.06 0.11
159.0677 C10H9NO+ 1 159.0679 -0.81
160.0758 C10H10NO+ 1 160.0757 0.47
162.0551 C9H8NO2+ 1 162.055 0.95
172.0759 C11H10NO+ 1 172.0757 1.37
174.0919 C11H12NO+ 1 174.0913 3.07
176.0709 C10H10NO2+ 1 176.0706 1.75
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
55.0178 328401.8 2
65.0386 2355078.8 20
91.0543 48202396 413
103.0538 299386.3 2
105.07 1963440.2 16
109.0646 589539.4 5
115.0543 2205739.5 18
116.0496 813443.9 6
117.0573 17323044 148
118.0651 6661807 57
119.0492 8975577 77
120.0808 534479.9 4
130.0652 1664328 14
131.0729 1227285.8 10
132.0808 15596592 133
134.0596 551050.2 4
142.0652 4391273.5 37
144.0447 523400.6 4
144.0809 4601515 39
145.0524 3050102.2 26
146.0601 7524892.5 64
148.0755 479298.7 4
158.0601 2754764.8 23
159.0677 2336723.5 20
160.0758 116444080 999
162.0551 514017.4 4
172.0759 935646.8 8
174.0919 571599.8 4
176.0709 334003 2
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