ACCESSION: MSBNK-Eawag-EQ01143356
RECORD_TITLE: Metolachlor-TP SYN542490; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-004i-9300000000-6ebbfcb00b5f30a7dc69
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0138 C2H3O2- 1 59.0139 -0.86
  63.9625 O2S- 1 63.9624 0.72
  76.9703 CHO2S- 1 76.9703 0
  79.9574 O3S- 1 79.9574 -0.15
  80.9651 HO3S- 1 80.9652 -0.66
  93.973 CH2O3S- 1 93.973 -0.31
  94.9809 CH3O3S- 1 94.9808 0.38
  106.042 C7H6O- 1 106.0424 -3.98
  107.0503 C7H7O- 1 107.0502 0.68
  118.9683 C2HNO3S- 1 118.9683 0.03
  119.9765 C2H2NO3S- 1 119.9761 3.29
  120.9599 C2HO4S- 1 120.9601 -1.33
  149.0607 C9H9O2- 1 149.0608 -0.6
  172.0765 C11H10NO- 1 172.0768 -1.86
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  59.0138 19702926 34
  63.9625 7049802.5 12
  76.9703 96518472 169
  79.9574 569547648 999
  80.9651 3608541 6
  93.973 17654968 30
  94.9809 4359538 7
  106.042 4724905 8
  107.0503 92346840 161
  118.9683 41409684 72
  119.9765 8418279 14
  120.9599 18617372 32
  149.0607 74460952 130
  172.0765 7559057.5 13
//