ACCESSION: MSBNK-Eawag-EQ417955
RECORD_TITLE: Metolachlor-TP NOA413173; 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 4179
CH$NAME: Metolachlor-TP NOA413173
CH$NAME: 2-(2-ethyl-6-methyl-N-(2-sulfoacetyl)anilino)propanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H19NO6S
CH$EXACT_MASS: 329.0933
CH$SMILES: CCC1=C(N(C(C)C(O)=O)C(=O)CS(O)(=O)=O)C(C)=CC=C1
CH$IUPAC: InChI=1S/C14H19NO6S/c1-4-11-7-5-6-9(2)13(11)15(10(3)14(17)18)12(16)8-22(19,20)21/h5-7,10H,4,8H2,1-3H3,(H,17,18)(H,19,20,21)
CH$LINK: PUBCHEM
CID:124040761
CH$LINK: INCHIKEY
WOXWIWNBIJDJHI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
72389081
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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 5.475 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 328.0861
MS$FOCUSED_ION: PRECURSOR_M/Z 328.086
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$SPLASH: splash10-004i-9100000000-767b81415c8cc5569acd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.9625 O2S- 1 63.9624 0.26
64.9704 HO2S- 1 64.9703 1.44
72.9931 C2HO3- 1 72.9931 0.18
76.9703 CHO2S- 1 76.9703 0.92
79.9574 O3S- 1 79.9574 0.72
80.9653 HO3S- 1 80.9652 0.86
93.9733 CH2O3S- 1 93.973 2.68
94.9809 CH3O3S- 1 94.9808 0.67
119.976 C2H2NO3S- 1 119.9761 -0.76
120.9602 C2HO4S- 1 120.9601 0.43
134.0978 C9H12N- 2 134.0975 2.2
135.0816 C9H11O- 1 135.0815 0.44
144.0817 C10H10N- 1 144.0819 -1.25
158.0973 C11H12N- 1 158.0975 -1.47
160.113 C11H14N- 1 160.1132 -0.81
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
63.9625 519039.3 12
64.9704 250892.8 6
72.9931 222197.7 5
76.9703 17743394 440
79.9574 40199956 999
80.9653 3718356 92
83.1229 151152.3 3
93.9733 612591.1 15
94.9809 2470155.2 61
119.976 166083.9 4
120.9602 6023655 149
134.0978 470181.7 11
135.0816 571766.3 14
144.0817 798844.6 19
158.0973 344081.8 8
160.113 155896.9 3
//
