ACCESSION: MSBNK-Eawag-EQ01143357
RECORD_TITLE: Metolachlor-TP SYN542490; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]-
DATE: 2023.08.10
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11433

CH$NAME: Metolachlor-TP SYN542490
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₂₁NO₆S
CH$EXACT_MASS: 343.1090
CH$SMILES: O=S(=O)(O)CC(=O)N(C(C)COC)c1c(C)cccc1C(C)=O
CH$IUPAC: InChI=1S/C15H21NO6S/c1-10-6-5-7-13(12(3)17)15(10)16(11(2)8-22-4)14(18)9-23(19,20)21/h5-7,11H,8-9H2,1-4H3,(H,19,20,21)
CH$LINK: INCHIKEY PJFBPRJNNJJYAR-UHFFFAOYSA-N

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-370
AC$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 4.678 min

MS$FOCUSED_ION: BASE_PEAK 342.1014
MS$FOCUSED_ION: PRECURSOR_M/Z 342.1017
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 3.11.0.1

PK$SPLASH: splash10-004i-9100000000-da22fd4531d5ffc6ff9c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0139 C2H3O2- 1 59.0139 0.11
  63.9624 O2S- 1 63.9624 -0.83
  76.9702 CHO2S- 1 76.9703 -0.49
  79.9573 O3S- 1 79.9574 -0.43
  80.9654 HO3S- 1 80.9652 2.36
  93.973 CH2O3S- 1 93.973 0.18
  106.0424 C7H6O- 1 106.0424 -0.09
  107.0502 C7H7O- 1 107.0502 -0.18
  118.9681 C2HNO3S- 1 118.9683 -1.7
  149.0607 C9H9O2- 1 149.0608 -0.91
  172.0764 C11H10NO- 1 172.0768 -2.31
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  59.0139 13408629 25
  63.9624 11175811 21
  76.9702 55882208 105
  79.9573 531083072 999
  80.9654 3832700.5 7
  93.973 18142158 34
  106.0424 9643802 18
  107.0502 62231568 117
  118.9681 9767704 18
  149.0607 4022633.5 7
  172.0764 2142893 4
//