ACCESSION: MSBNK-Eawag-EQ00026804
RECORD_TITLE: Metolachlor; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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: splash10-0059-0900000000-dce552c5a49d22ef597e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  73.0648 C4H9O+ 1 73.0648 0.37
  76.9788 C2H2ClO+ 1 76.9789 -0.51
  91.0543 C7H7+ 1 91.0542 0.38
  105.0699 C8H9+ 1 105.0699 0.07
  108.0807 C7H10N+ 1 108.0808 -0.6
  109.0649 C7H9O+ 2 109.0648 0.98
  117.07 C9H9+ 1 117.0699 0.73
  118.0655 C8H8N+ 1 118.0651 3.44
  119.073 C8H9N+ 1 119.073 0.63
  119.0855 C9H11+ 1 119.0855 -0.23
  120.0809 C8H10N+ 1 120.0808 0.86
  130.065 C9H8N+ 1 130.0651 -1.12
  131.0729 C9H9N+ 1 131.073 -0.51
  132.0808 C9H10N+ 1 132.0808 0.55
  133.0886 C9H11N+ 1 133.0886 -0.35
  134.0964 C9H12N+ 1 134.0964 0.01
  135.0801 C9H11O+ 1 135.0804 -2.64
  143.0732 C10H9N+ 1 143.073 1.67
  144.081 C10H10N+ 1 144.0808 1.26
  145.0887 C10H11N+ 1 145.0886 0.43
  146.0964 C10H12N+ 1 146.0964 0.14
  147.1042 C10H13N+ 1 147.1043 -0.47
  148.1121 C10H14N+ 1 148.1121 -0.13
  158.0965 C11H12N+ 1 158.0964 0.16
  159.1044 C11H13N+ 1 159.1043 0.76
  160.1121 C11H14N+ 1 160.1121 0.01
  162.0913 C10H12NO+ 1 162.0913 0.01
  174.1276 C12H16N+ 1 174.1277 -0.66
  176.1433 C12H18N+ 1 176.1434 -0.19
  184.0524 C9H11ClNO+ 2 184.0524 0.02
  194.073 C11H13ClN+ 2 194.0731 -0.63
  212.0839 C11H15ClNO+ 2 212.0837 1.22
  252.1149 C14H19ClNO+ 1 252.115 -0.15
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  73.0648 6808714 74
  76.9788 8104052 88
  91.0543 4887691.5 53
  105.0699 944273.2 10
  108.0807 3539527.8 38
  109.0649 2034615.5 22
  117.07 3409669 37
  118.0655 1660959.2 18
  119.073 2588196 28
  119.0855 4410964 47
  120.0809 4512216.5 49
  130.065 1368502.2 14
  131.0729 2437224.5 26
  132.0808 3635833.5 39
  133.0886 13054945 141
  134.0964 37924336 412
  135.0801 1304735.2 14
  143.0732 2467181.2 26
  144.081 3201990.8 34
  145.0887 4214113 45
  146.0964 13757532 149
  147.1042 3208624.5 34
  148.1121 4604384.5 50
  158.0965 6715092 73
  159.1044 4208614.5 45
  160.1121 10514263 114
  162.0913 2449862.8 26
  174.1276 1019663.1 11
  176.1433 91862576 999
  184.0524 8020036.5 87
  194.073 2530685 27
  212.0839 3383299.5 36
  252.1149 21572234 234
//
