ACCESSION: MSBNK-Eawag-EQ01143353
RECORD_TITLE: Metolachlor-TP SYN542490; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-00vm-3901000000-749569d70786d03612e6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  76.9703 CHO2S- 1 76.9703 0.3
  79.9574 O3S- 1 79.9574 -0.15
  80.9652 HO3S- 1 80.9652 0.57
  93.973 CH2O3S- 1 93.973 -0.31
  94.9808 CH3O3S- 1 94.9808 -0.11
  118.9682 C2HNO3S- 1 118.9683 -0.41
  119.9761 C2H2NO3S- 1 119.9761 -0.27
  120.9601 C2HO4S- 1 120.9601 -0.07
  149.0607 C9H9O2- 1 149.0608 -0.5
  170.0976 C12H12N- 2 170.0975 0.42
  192.0335 C6H10NO4S- 1 192.0336 -0.72
  220.1347 C13H18NO2- 1 220.1343 1.97
  262.1454 C15H20NO3- 1 262.1449 1.95
  270.045 C11H12NO5S- 1 270.0442 3.01
  342.1016 C15H20NO6S- 1 342.1017 -0.31
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  76.9703 37015740 133
  79.9574 253388464 915
  80.9652 7063060.5 25
  93.973 4174970.5 15
  94.9808 22620888 81
  118.9682 106499264 384
  119.9761 91537656 330
  120.9601 213405584 771
  149.0607 276501888 999
  170.0976 5724346.5 20
  192.0335 68556384 247
  220.1347 20038212 72
  262.1454 12811377 46
  270.045 7280627.5 26
  342.1016 120231464 434
//