ACCESSION: MSBNK-Eawag-EQ01143302
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-372
AC$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 4.668 min

MS$FOCUSED_ION: BASE_PEAK 344.1159
MS$FOCUSED_ION: PRECURSOR_M/Z 344.1162
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$SPLASH: splash10-03di-0089000000-c486ea5478d469af6a8e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  73.0649 C4H9O+ 1 73.0648 2.09
  150.0909 C9H12NO+ 1 150.0913 -3.14
  172.1122 C12H14N+ 2 172.1121 0.74
  174.0915 C11H12NO+ 2 174.0913 1.17
  190.1226 C12H16NO+ 2 190.1226 -0.2
  214.1226 C14H16NO+ 2 214.1226 -0.38
  222.1488 C13H20NO2+ 1 222.1489 -0.29
  232.1333 C14H18NO2+ 1 232.1332 0.22
  246.1484 C15H20NO2+ 1 246.1489 -1.94
  252.0689 C12H14NO3S+ 1 252.0689 -0.04
  294.0794 C14H16NO4S+ 1 294.0795 -0.3
  312.09 C14H18NO5S+ 1 312.09 -0.1
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  73.0649 2050215.5 16
  150.0909 949865.1 7
  172.1122 2229399.5 17
  174.0915 2125170.2 16
  190.1226 3700078.8 29
  214.1226 56942348 448
  222.1488 4003073 31
  232.1333 17389098 136
  246.1484 800098.2 6
  252.0689 22440436 176
  294.0794 21953692 172
  312.09 126920440 999
//