ACCESSION: MSBNK-Eawag-EQ01143354
RECORD_TITLE: Metolachlor-TP SYN542490; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-004j-8900000000-aff01106728e4be50e75
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  76.9702 CHO2S- 1 76.9703 -0.4
  79.9573 O3S- 1 79.9574 -0.24
  80.9652 HO3S- 1 80.9652 -0.19
  93.9731 CH2O3S- 1 93.973 1.23
  94.9808 CH3O3S- 1 94.9808 -0.67
  107.0502 C7H7O- 1 107.0502 -0.67
  118.9682 C2HNO3S- 1 118.9683 -0.16
  119.9761 C2H2NO3S- 1 119.9761 -0.14
  120.9601 C2HO4S- 1 120.9601 -0.01
  149.0607 C9H9O2- 1 149.0608 -0.4
  170.0972 C12H12N- 1 170.0975 -1.64
  172.0767 C11H10NO- 2 172.0768 -0.62
  192.0336 C6H10NO4S- 1 192.0336 -0.01
  220.134 C13H18NO2- 1 220.1343 -1.15
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  76.9702 74341048 179
  79.9573 414591776 999
  80.9652 5628915 13
  93.9731 8704220 20
  94.9808 15722012 37
  107.0502 14470358 34
  118.9682 76257408 183
  119.9761 45584208 109
  120.9601 110487448 266
  149.0607 261069200 629
  170.0972 10455491 25
  172.0767 4661443 11
  192.0336 3794849 9
  220.134 5121695.5 12
//