ACCESSION: MSBNK-Eawag-EQ00026808
RECORD_TITLE: Metolachlor; LC-ESI-QFT; MS2; CE: 150%; 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 150 % (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: splash10-00kf-9800000000-78ee59e28f8b45aed396
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.19
  51.0229 C4H3+ 1 51.0229 -0.45
  53.0386 C4H5+ 1 53.0386 -0.04
  63.0229 C5H3+ 1 63.0229 -0.11
  65.0386 C5H5+ 1 65.0386 -0.36
  66.0465 C5H6+ 1 66.0464 0.88
  77.0385 C6H5+ 1 77.0386 -0.7
  78.0463 C6H6+ 1 78.0464 -0.98
  79.0542 C6H7+ 1 79.0542 -0.09
  89.0385 C7H5+ 1 89.0386 -0.87
  90.0464 C7H6+ 1 90.0464 -0.24
  91.0542 C7H7+ 1 91.0542 0.13
  93.0573 C6H7N+ 1 93.0573 -0.09
  95.0491 C6H7O+ 1 95.0491 -0.09
  102.0464 C8H6+ 1 102.0464 -0.24
  103.0542 C8H7+ 1 103.0542 -0.41
  104.0621 C8H8+ 1 104.0621 0.45
  105.07 C8H9+ 1 105.0699 0.87
  106.0651 C7H8N+ 1 106.0651 0.22
  115.0542 C9H7+ 1 115.0542 -0.34
  116.0496 C8H6N+ 1 116.0495 1.44
  116.062 C9H8+ 1 116.0621 -0.03
  117.0573 C8H7N+ 1 117.0573 -0.16
  118.065 C8H8N+ 1 118.0651 -0.89
  119.0728 C8H9N+ 1 119.073 -1.04
  120.0806 C8H10N+ 1 120.0808 -1.68
  128.0493 C9H6N+ 1 128.0495 -1.06
  128.0618 C10H8+ 1 128.0621 -2.03
  130.0651 C9H8N+ 1 130.0651 0.17
  131.0729 C9H9N+ 1 131.073 -0.39
  132.0806 C9H10N+ 1 132.0808 -1.3
  142.0651 C10H8N+ 1 142.0651 -0.49
  143.0729 C10H9N+ 1 143.073 -0.25
  144.0808 C10H10N+ 1 144.0808 0.2
  145.0886 C10H11N+ 1 145.0886 0.22
  146.0598 C9H8NO+ 1 146.06 -1.79
  156.081 C11H10N+ 1 156.0808 1.69
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  50.0151 777887.4 32
  51.0229 3364280.8 139
  53.0386 2834192.8 117
  63.0229 851716.2 35
  65.0386 12687852 525
  66.0465 1013818.1 41
  77.0385 1703097 70
  78.0463 3370847.8 139
  79.0542 2116831.2 87
  89.0385 1609007.4 66
  90.0464 956816.6 39
  91.0542 24130098 999
  93.0573 6882260.5 284
  95.0491 8328346 344
  102.0464 874854.6 36
  103.0542 4166926.2 172
  104.0621 1203922.6 49
  105.07 1842551.8 76
  106.0651 3779008.5 156
  115.0542 8749357 362
  116.0496 394436.2 16
  116.062 948022.2 39
  117.0573 7574885.5 313
  118.065 5072026.5 209
  119.0728 1830407.2 75
  120.0806 340205.9 14
  128.0493 511308.4 21
  128.0618 570859.9 23
  130.0651 13414627 555
  131.0729 2489069.2 103
  132.0806 2432888.2 100
  142.0651 776650.6 32
  143.0729 1853358.2 76
  144.0808 4989333.5 206
  145.0886 405348.7 16
  146.0598 537363.9 22
  156.081 285991.8 11
//
