ACCESSION: MSBNK-Eawag-EQ01143103
RECORD_TITLE: Metolachlor-TP SYN547977; 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 11431

CH$NAME: Metolachlor-TP SYN547977
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₂₀ClNO₃
CH$EXACT_MASS: 297.1132
CH$SMILES: ClCC(=O)N(C(C)COC)c1c(C)cccc1C(C)=O
CH$IUPAC: InChI=1S/C15H20ClNO3/c1-10-6-5-7-13(12(3)18)15(10)17(14(19)8-16)11(2)9-20-4/h5-7,11H,8-9H2,1-4H3
CH$LINK: INCHIKEY JQPYVRCWJNISTB-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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325
AC$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 6.762 min

MS$FOCUSED_ION: BASE_PEAK 298.1202
MS$FOCUSED_ION: PRECURSOR_M/Z 298.1204
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$SPLASH: splash10-014i-0890000000-8d607cdaa7a595160710
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  73.0648 C4H9O+ 1 73.0648 0.53
  131.0729 C9H9N+ 1 131.073 -0.09
  132.0809 C9H10N+ 1 132.0808 0.84
  134.06 C8H8NO+ 1 134.06 -0.46
  134.0964 C9H12N+ 1 134.0964 0.16
  144.0804 C10H10N+ 1 144.0808 -2.71
  145.0885 C10H11N+ 1 145.0886 -0.46
  146.0963 C10H12N+ 1 146.0964 -0.65
  147.1042 C10H13N+ 1 147.1043 -0.21
  148.1122 C10H14N+ 1 148.1121 0.73
  150.0914 C9H12NO+ 1 150.0913 0.11
  157.0888 C11H11N+ 1 157.0886 1.35
  158.0964 C11H12N+ 1 158.0964 -0.09
  162.1277 C11H16N+ 1 162.1277 -0.11
  171.104 C12H13N+ 1 171.1043 -1.68
  172.1121 C12H14N+ 1 172.1121 0.12
  174.0915 C11H12NO+ 1 174.0913 0.73
  184.0523 C9H11ClNO+ 2 184.0524 -0.19
  186.1279 C13H16N+ 1 186.1277 0.83
  190.1227 C12H16NO+ 1 190.1226 0.12
  208.0526 C11H11ClNO+ 2 208.0524 1.11
  248.0843 C14H15ClNO+ 1 248.0837 2.58
  266.0944 C14H17ClNO2+ 1 266.0942 0.55
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  73.0648 9009837 26
  131.0729 2720170.8 7
  132.0809 6152018.5 18
  134.06 6899724.5 20
  134.0964 4068250 11
  144.0804 8396786 24
  145.0885 2816053.2 8
  146.0963 10007008 29
  147.1042 6104421.5 17
  148.1122 29592930 86
  150.0914 2178682.2 6
  157.0888 5819169 17
  158.0964 5284232 15
  162.1277 5225601 15
  171.104 11535572 33
  172.1121 154089584 451
  174.0915 2359171 6
  184.0523 4368254 12
  186.1279 39297008 115
  190.1227 64532028 188
  208.0526 29004912 84
  248.0843 7627557.5 22
  266.0944 341138208 999
//