ACCESSION: MSBNK-Eawag-EQ417952
RECORD_TITLE: Metolachlor-TP NOA413173; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-0ac0-2590000000-a21e0761a73df63750d9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
76.9703 CHO2S- 1 76.9703 0.72
79.9573 O3S- 1 79.9574 -0.33
80.9653 HO3S- 1 80.9652 0.76
94.9809 CH3O3S- 1 94.9808 1.16
120.9602 C2HO4S- 1 120.9601 0.43
135.0818 C9H11O- 1 135.0815 2.24
144.0821 C10H10N- 2 144.0819 1.5
148.0073 C4H6NO3S- 1 148.0074 -0.33
162.129 C11H16N- 1 162.1288 1.16
202.1238 C13H16NO- 1 202.1237 0.16
206.1187 C12H16NO2- 1 206.1187 0.05
230.1182 C14H16NO2- 1 230.1187 -2.03
256.065 C11H14NO4S- 1 256.0649 0.2
284.0963 C13H18NO4S- 1 284.0962 0.38
310.0758 C14H16NO5S- 1 310.0755 0.94
328.0861 C14H18NO6S- 1 328.086 0.1
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
76.9703 2554027.5 96
79.9573 5982005.5 224
80.9653 3197484.8 120
94.9809 310718.7 11
120.9602 26561574 999
135.0818 624727.2 23
144.0821 470821 17
148.0073 370348.1 13
162.129 255036.7 9
202.1238 242704.1 9
206.1187 11966030 450
230.1182 1112002.1 41
256.065 16121134 606
284.0963 18786170 706
310.0758 228480.7 8
328.0861 3239767.8 121
//
