ACCESSION: MSBNK-Eawag-EQ00026806
RECORD_TITLE: Metolachlor; LC-ESI-QFT; MS2; CE: 90%; 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 90 % (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: splash10-001l-2900000000-eae12a83494bef6f695c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.25
  65.0385 C5H5+ 1 65.0386 -0.83
  73.0647 C4H9O+ 1 73.0648 -1.51
  76.9788 C2H2ClO+ 1 76.9789 -0.9
  78.0465 C6H6+ 1 78.0464 1.36
  79.0543 C6H7+ 1 79.0542 0.69
  91.0542 C7H7+ 1 91.0542 -0.03
  93.0574 C6H7N+ 1 93.0573 0.9
  93.0698 C7H9+ 1 93.0699 -0.69
  95.0491 C6H7O+ 1 95.0491 -0.26
  103.0542 C8H7+ 1 103.0542 0.04
  104.062 C8H8+ 1 104.0621 -0.57
  105.0698 C8H9+ 1 105.0699 -0.37
  106.0652 C7H8N+ 1 106.0651 1.08
  107.0733 C7H9N+ 1 107.073 3.62
  108.0808 C7H10N+ 1 108.0808 -0.18
  109.0648 C7H9O+ 2 109.0648 0
  115.0543 C9H7+ 1 115.0542 0.32
  116.0622 C9H8+ 1 116.0621 1.41
  117.0574 C8H7N+ 1 117.0573 1.08
  117.0699 C9H9+ 1 117.0699 -0.18
  118.0651 C8H8N+ 1 118.0651 0.08
  119.073 C8H9N+ 1 119.073 0.25
  119.0855 C9H11+ 1 119.0855 -0.23
  120.0808 C8H10N+ 1 120.0808 0.16
  130.0651 C9H8N+ 1 130.0651 0.05
  131.073 C9H9N+ 1 131.073 0.54
  132.0808 C9H10N+ 1 132.0808 0.2
  133.0886 C9H11N+ 1 133.0886 -0.35
  134.0964 C9H12N+ 1 134.0964 -0.22
  143.0732 C10H9N+ 1 143.073 1.88
  144.0808 C10H10N+ 1 144.0808 0.2
  145.0886 C10H11N+ 1 145.0886 -0.2
  146.06 C9H8NO+ 1 146.06 -0.01
  146.0964 C10H12N+ 1 146.0964 0.03
  147.0679 C9H9NO+ 1 147.0679 0.32
  148.1119 C10H14N+ 1 148.1121 -1.06
  158.0965 C11H12N+ 1 158.0964 0.26
  159.1042 C11H13N+ 1 159.1043 -0.1
  160.1121 C11H14N+ 1 160.1121 0.01
  176.1435 C12H18N+ 1 176.1434 0.59
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  53.0386 516760 21
  65.0385 2041205 83
  73.0647 1749874.8 71
  76.9788 3643506 149
  78.0465 625676.6 25
  79.0543 2494580.8 102
  91.0542 24323212 999
  93.0574 4420524.5 181
  93.0698 2973287.5 122
  95.0491 2364150.8 97
  103.0542 2821012 115
  104.062 2069435.2 84
  105.0698 2659320.2 109
  106.0652 2361576 96
  107.0733 1939504.8 79
  108.0808 8249672 338
  109.0648 3297491.5 135
  115.0543 6072421 249
  116.0622 786561.5 32
  117.0574 2391499.5 98
  117.0699 9308200 382
  118.0651 6855929 281
  119.073 14407910 591
  119.0855 3242962.2 133
  120.0808 7214236.5 296
  130.0651 5723025.5 235
  131.073 8928516 366
  132.0808 12890525 529
  133.0886 17693876 726
  134.0964 13684790 562
  143.0732 4248058 174
  144.0808 9645789 396
  145.0886 6145735.5 252
  146.06 1055179 43
  146.0964 10004455 410
  147.0679 913298.3 37
  148.1119 1402916.9 57
  158.0965 4141250.8 170
  159.1042 2144898 88
  160.1121 5866893.5 240
  176.1435 3278943.8 134
//
