ACCESSION: MSBNK-Eawag-EQ00027403
RECORD_TITLE: Alachlor; LC-ESI-QFT; MS2; CE: 45%; 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 45 % (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: splash10-03di-1910000000-94544dbcb30b1a49d6dc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  76.9788 C2H2ClO+ 1 76.9789 -1
  90.0105 C3H5ClN+ 1 90.0105 -0.22
  118.0652 C8H8N+ 1 118.0651 0.27
  132.0809 C9H10N+ 1 132.0808 0.67
  134.0966 C9H12N+ 1 134.0964 1.49
  145.1011 C11H13+ 1 145.1012 -0.33
  146.0964 C10H12N+ 1 146.0964 -0.49
  147.1042 C10H13N+ 1 147.1043 -0.26
  160.1115 C11H14N+ 1 160.1121 -3.71
  162.1276 C11H16N+ 1 162.1277 -0.8
  172.1122 C12H14N+ 1 172.1121 0.54
  174.0918 C11H12NO+ 1 174.0913 2.63
  206.0731 C12H13ClN+ 1 206.0731 -0.04
  220.0889 C13H15ClN+ 1 220.0888 0.89
  238.0991 C13H17ClNO+ 1 238.0993 -0.91
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  76.9788 226684.1 33
  90.0105 1481827.2 218
  118.0652 118968.1 17
  132.0809 127290.5 18
  134.0966 235087.7 34
  145.1011 188162.3 27
  146.0964 474554.1 70
  147.1042 1065534 157
  160.1115 97078.1 14
  162.1276 6767740.5 999
  172.1122 135661.1 20
  174.0918 149986.9 22
  206.0731 263421.9 38
  220.0889 464667.1 68
  238.0991 1013708.7 149
//
