ACCESSION: MSBNK-Eawag-EQ00026805
RECORD_TITLE: Metolachlor; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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: splash10-001i-1900000000-d1f1dcef01a724d3b15d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.26
  65.0386 C5H5+ 1 65.0386 0.46
  73.0647 C4H9O+ 1 73.0648 -0.78
  76.9788 C2H2ClO+ 1 76.9789 -0.51
  79.0541 C6H7+ 1 79.0542 -1.44
  91.0542 C7H7+ 1 91.0542 0.22
  93.0573 C6H7N+ 1 93.0573 -0.33
  93.0698 C7H9+ 1 93.0699 -0.69
  95.0491 C6H7O+ 1 95.0491 -0.34
  103.0541 C8H7+ 1 103.0542 -0.93
  104.0619 C8H8+ 1 104.0621 -1.6
  105.0699 C8H9+ 1 105.0699 0.21
  106.0651 C7H8N+ 1 106.0651 -0.43
  107.073 C7H9N+ 1 107.073 0.76
  107.0855 C8H11+ 1 107.0855 0.1
  108.0807 C7H10N+ 1 108.0808 -0.39
  109.0648 C7H9O+ 2 109.0648 0
  115.0542 C9H7+ 1 115.0542 -0.21
  116.0622 C9H8+ 1 116.0621 1.61
  117.0699 C9H9+ 1 117.0699 0.01
  118.0652 C8H8N+ 1 118.0651 0.34
  119.073 C8H9N+ 1 119.073 0.12
  119.0856 C9H11+ 1 119.0855 0.35
  120.0808 C8H10N+ 1 120.0808 0.16
  129.07 C10H9+ 1 129.0699 1.2
  130.0652 C9H8N+ 1 130.0651 0.4
  131.073 C9H9N+ 1 131.073 0.07
  131.0854 C10H11+ 1 131.0855 -1.35
  132.0808 C9H10N+ 1 132.0808 -0.14
  133.0886 C9H11N+ 1 133.0886 -0.35
  134.0964 C9H12N+ 1 134.0964 -0.1
  135.0805 C9H11O+ 2 135.0804 0.07
  136.1119 C9H14N+ 1 136.1121 -1.63
  143.073 C10H9N+ 1 143.073 0.07
  144.0809 C10H10N+ 1 144.0808 0.62
  145.0886 C10H11N+ 1 145.0886 -0.1
  146.0604 C9H8NO+ 1 146.06 2.18
  146.0964 C10H12N+ 1 146.0964 0.03
  147.0683 C9H9NO+ 1 147.0679 2.7
  147.1039 C10H13N+ 1 147.1043 -2.23
  148.0761 C9H10NO+ 1 148.0757 2.61
  148.1123 C10H14N+ 1 148.1121 1.21
  158.0965 C11H12N+ 1 158.0964 0.26
  159.1041 C11H13N+ 1 159.1043 -0.87
  160.1121 C11H14N+ 1 160.1121 -0.08
  161.1198 C11H15N+ 1 161.1199 -0.92
  162.0914 C10H12NO+ 1 162.0913 0.38
  174.1276 C12H16N+ 1 174.1277 -0.57
  176.1433 C12H18N+ 1 176.1434 -0.19
  184.0523 C9H11ClNO+ 2 184.0524 -0.39
  212.0838 C11H15ClNO+ 2 212.0837 0.5
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  56.0495 540612.7 15
  65.0386 687739.7 19
  73.0647 4330665 120
  76.9788 6157256.5 171
  79.0541 1741935 48
  91.0542 16791074 467
  93.0573 837594.6 23
  93.0698 2539448.8 70
  95.0491 910071.9 25
  103.0541 1669222.6 46
  104.0619 1111936.1 30
  105.0699 2254322 62
  106.0651 1481267.5 41
  107.073 1031932.2 28
  107.0855 1370017.1 38
  108.0807 8088545 225
  109.0648 3840424.2 106
  115.0542 3121510.2 86
  116.0622 443165.3 12
  117.0699 9092706 253
  118.0652 4320487.5 120
  119.073 8895841 247
  119.0856 4767128 132
  120.0808 9162502 254
  129.07 695199 19
  130.0652 4199995 116
  131.073 5755237.5 160
  131.0854 1370351.1 38
  132.0808 10490988 291
  133.0886 25488414 709
  134.0964 35899748 999
  135.0805 816389.8 22
  136.1119 563565 15
  143.073 5326027.5 148
  144.0809 8051540.5 224
  145.0886 6030998 167
  146.0604 1202475.6 33
  146.0964 14970410 416
  147.0683 476962.7 13
  147.1039 2373887 66
  148.0761 756582.2 21
  148.1123 4056962.5 112
  158.0965 7583325.5 211
  159.1041 4344262.5 120
  160.1121 12098765 336
  161.1198 1158642 32
  162.0914 1960615 54
  174.1276 934839.7 26
  176.1433 27945900 777
  184.0523 5584146.5 155
  212.0838 703130.9 19
//
