ACCESSION: MSBNK-Eawag-EQ417953
RECORD_TITLE: Metolachlor-TP NOA413173; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-00b9-9740000000-1fc4e5bdb9a6b2c03efd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
64.9704 HO2S- 1 64.9703 1.67
72.9934 C2HO3- 1 72.9931 3.21
76.9703 CHO2S- 1 76.9703 0.92
79.9574 O3S- 1 79.9574 0.72
80.9652 HO3S- 1 80.9652 0.48
93.9731 CH2O3S- 1 93.973 0.49
94.9809 CH3O3S- 1 94.9808 0.67
119.976 C2H2NO3S- 1 119.9761 -0.44
120.9602 C2HO4S- 1 120.9601 0.5
134.0976 C9H12N- 2 134.0975 0.61
135.0818 C9H11O- 1 135.0815 2.02
144.0817 C10H10N- 1 144.0819 -1.04
146.0976 C10H12N- 2 146.0975 0.37
148.0077 C4H6NO3S- 1 148.0074 2.24
160.113 C11H14N- 1 160.1132 -1.38
162.1288 C11H16N- 1 162.1288 -0.25
206.1187 C12H16NO2- 1 206.1187 0.42
230.1188 C14H16NO2- 1 230.1187 0.55
256.0651 C11H14NO4S- 1 256.0649 0.68
284.0959 C13H18NO4S- 1 284.0962 -1.01
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
64.9704 197148.4 7
72.9934 117968.6 4
76.9703 9769613 362
79.9574 22195356 823
80.9652 5258952 195
93.9731 111971.6 4
94.9809 2812514 104
119.976 205598.4 7
120.9602 26911306 999
134.0976 300500.6 11
135.0818 1333888.6 49
144.0817 805991.6 29
146.0976 131863.6 4
148.0077 477734.1 17
160.113 606242 22
162.1288 1633811.4 60
206.1187 4322207 160
230.1188 1423662.5 52
256.0651 10689236 396
284.0959 2046936.9 75
//
