ACCESSION: MSBNK-Eawag-EQ01143352
RECORD_TITLE: Metolachlor-TP SYN542490; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-0006-0309000000-7c5e61a9f122320f93af
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  76.9705 CHO2S- 1 76.9703 2.48
  79.9575 O3S- 1 79.9574 1.09
  94.981 CH3O3S- 1 94.9808 2.14
  118.9681 C2HNO3S- 1 118.9683 -0.99
  119.9761 C2H2NO3S- 1 119.9761 -0.21
  120.9601 C2HO4S- 1 120.9601 0.18
  149.0608 C9H9O2- 1 149.0608 0.01
  192.0336 C6H10NO4S- 1 192.0336 -0.09
  220.1342 C13H18NO2- 1 220.1343 -0.67
  262.1448 C15H20NO3- 1 262.1449 -0.14
  270.0438 C11H12NO5S- 1 270.0442 -1.4
  342.1017 C15H20NO6S- 1 342.1017 0.13
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  76.9705 3908716.8 3
  79.9575 26137098 25
  94.981 6417026 6
  118.9681 21336838 20
  119.9761 42070500 40
  120.9601 106944944 102
  149.0608 61250504 58
  192.0336 131779912 126
  220.1342 4837928 4
  262.1448 7199616 6
  270.0438 4496199.5 4
  342.1017 1039041408 999
//