ACCESSION: MSBNK-Eawag-EQ00026809
RECORD_TITLE: Metolachlor; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 268
CH$NAME: Metolachlor
CH$NAME: 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H22ClNO2
CH$EXACT_MASS: 283.1339066
CH$SMILES: CCC1=C(N(C(C)COC)C(=O)CCl)C(C)=CC=C1
CH$IUPAC: InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3
CH$LINK: CAS 63150-68-5
CH$LINK: CHEBI 83645
CH$LINK: KEGG C10953
CH$LINK: PUBCHEM CID:4169
CH$LINK: INCHIKEY WVQBLGZPHOPPFO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4025
AC$INSTRUMENT: Q Exactive Plus
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$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310
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 10.500 min
MS$FOCUSED_ION: BASE_PEAK 284.1412
MS$FOCUSED_ION: PRECURSOR_M/Z 284.1412
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 759501235.91
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-014l-9400000000-9a35f2dd5d021ec96169
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.72
  51.0229 C4H3+ 1 51.0229 0.07
  53.0386 C4H5+ 1 53.0386 0.39
  63.0229 C5H3+ 1 63.0229 -0.17
  65.0386 C5H5+ 1 65.0386 -0.25
  66.0465 C5H6+ 1 66.0464 0.88
  77.0385 C6H5+ 1 77.0386 -0.4
  78.0464 C6H6+ 1 78.0464 -0.5
  79.0542 C6H7+ 1 79.0542 0.2
  89.0385 C7H5+ 1 89.0386 -1.13
  90.0463 C7H6+ 1 90.0464 -1.34
  91.0542 C7H7+ 1 91.0542 -0.12
  92.0493 C6H6N+ 1 92.0495 -1.37
  93.0573 C6H7N+ 1 93.0573 0.08
  95.0491 C6H7O+ 1 95.0491 -0.18
  102.0464 C8H6+ 1 102.0464 -0.32
  103.0542 C8H7+ 1 103.0542 0.11
  104.0492 C7H6N+ 1 104.0495 -2.38
  105.0699 C8H9+ 1 105.0699 -0.22
  106.065 C7H8N+ 1 106.0651 -0.79
  115.0542 C9H7+ 1 115.0542 -0.41
  117.0572 C8H7N+ 1 117.0573 -0.68
  118.0651 C8H8N+ 1 118.0651 -0.18
  128.0619 C10H8+ 1 128.0621 -0.96
  130.0652 C9H8N+ 1 130.0651 0.52
  131.0731 C9H9N+ 1 131.073 0.77
  132.0802 C9H10N+ 1 132.0808 -4.07
  142.0652 C10H8N+ 1 142.0651 0.8
  143.0732 C10H9N+ 1 143.073 1.88
  144.081 C10H10N+ 1 144.0808 1.26
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  50.0151 2557055 169
  51.0229 6690102 442
  53.0386 2796237.8 185
  63.0229 2152059.5 142
  65.0386 15099251 999
  66.0465 1920952.6 127
  77.0385 2356661 155
  78.0464 3127797.2 206
  79.0542 1302453.5 86
  89.0385 4185170.2 276
  90.0463 1596665 105
  91.0542 12555779 830
  92.0493 637363.9 42
  93.0573 3473804 229
  95.0491 8862223 586
  102.0464 903844.8 59
  103.0542 4751652 314
  104.0492 955229.9 63
  105.0699 499497.7 33
  106.065 2163610.5 143
  115.0542 6420198.5 424
  117.0572 4897218 324
  118.0651 1424597.8 94
  128.0619 502085.1 33
  130.0652 8529790 564
  131.0731 424114.1 28
  132.0802 264336.4 17
  142.0652 600988.4 39
  143.0732 1402296.4 92
  144.081 1684296.6 111
//
