ACCESSION: MSBNK-Eawag-EQ01143109
RECORD_TITLE: Metolachlor-TP SYN547977; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-00or-9400000000-00020b1d494b4c2e3dde
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 0.43
  53.0386 C4H5+ 1 53.0386 1.14
  65.0386 C5H5+ 1 65.0386 0.61
  77.0386 C6H5+ 1 77.0386 0.4
  79.0541 C6H7+ 1 79.0542 -1.62
  89.0387 C7H5+ 1 89.0386 1.2
  90.0464 C7H6+ 1 90.0464 -0.05
  91.0542 C7H7+ 1 91.0542 -0.44
  93.0574 C6H7N+ 1 93.0573 1.12
  95.0492 C6H7O+ 2 95.0491 0.37
  103.0543 C8H7+ 1 103.0542 0.38
  106.0651 C7H8N+ 1 106.0651 0.06
  115.0543 C9H7+ 1 115.0542 0.56
  117.0574 C8H7N+ 1 117.0573 0.74
  118.0651 C8H8N+ 1 118.0651 -0.29
  128.062 C10H8+ 1 128.0621 -0.51
  130.0653 C9H8N+ 1 130.0651 1.42
  142.0648 C10H8N+ 1 142.0651 -2.56
  154.0652 C11H8N+ 1 154.0651 0.22
  156.081 C11H10N+ 1 156.0808 1.63
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  51.0229 17243378 691
  53.0386 5527830 221
  65.0386 20429754 819
  77.0386 24913782 999
  79.0541 9193223 368
  89.0387 11708917 469
  90.0464 7680320.5 307
  91.0542 18819226 754
  93.0574 3451211.2 138
  95.0492 17135668 687
  103.0543 7400608 296
  106.0651 3052900.2 122
  115.0543 21447348 860
  117.0574 7720353 309
  118.0651 1564527.9 62
  128.062 8438951 338
  130.0653 9935586 398
  142.0648 2169878 87
  154.0652 4057790.2 162
  156.081 5774176.5 231
//