ACCESSION: MSBNK-Eawag-EQ00027406
RECORD_TITLE: Alachlor; 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 274
CH$NAME: Alachlor
CH$NAME: 2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C14H20ClNO2
CH$EXACT_MASS: 269.1182566
CH$SMILES: CCC1=CC=CC(CC)=C1N(COC)C(=O)CCl
CH$IUPAC: InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3
CH$LINK: CAS 15972-60-8
CH$LINK: CHEBI 2533
CH$LINK: KEGG C10928
CH$LINK: PUBCHEM CID:2078
CH$LINK: INCHIKEY XCSGPAVHZFQHGE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 1994
AC$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 50-295
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 10.464 min
MS$FOCUSED_ION: BASE_PEAK 238.0993
MS$FOCUSED_ION: PRECURSOR_M/Z 270.1255
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 97784955.41
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: splash10-001j-0900000000-848ee095748c7e6fcc14
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0416 C3H5N+ 1 55.0417 -1.78
  76.9788 C2H2ClO+ 1 76.9789 -0.7
  90.0105 C3H5ClN+ 1 90.0105 0.12
  91.0542 C7H7+ 1 91.0542 -0.2
  105.0699 C8H9+ 1 105.0699 -0.08
  117.0573 C8H7N+ 1 117.0573 0.17
  117.0697 C9H9+ 1 117.0699 -1.68
  118.065 C8H8N+ 1 118.0651 -0.76
  119.0728 C8H9N+ 1 119.073 -1.29
  130.065 C9H8N+ 1 130.0651 -0.77
  131.0731 C9H9N+ 1 131.073 1.47
  132.0807 C9H10N+ 1 132.0808 -0.37
  133.0885 C9H11N+ 1 133.0886 -0.81
  144.0808 C10H10N+ 1 144.0808 -0.12
  146.0963 C10H12N+ 1 146.0964 -0.59
  147.1042 C10H13N+ 1 147.1043 -0.47
  158.0963 C11H12N+ 1 158.0964 -0.51
  162.1277 C11H16N+ 1 162.1277 -0.14
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  55.0416 61994.7 17
  76.9788 158301.5 43
  90.0105 447946.7 122
  91.0542 308834.4 84
  105.0699 258324.5 70
  117.0573 577750.3 158
  117.0697 80076.2 21
  118.065 454223.5 124
  119.0728 312005.5 85
  130.065 282641.9 77
  131.0731 182421.4 50
  132.0807 3640237 999
  133.0885 147296.2 40
  144.0808 249327 68
  146.0963 792779.2 217
  147.1042 1631740.1 447
  158.0963 106668 29
  162.1277 269100.5 73
//
