ACCESSION: MSBNK-Eawag-EQ00027405
RECORD_TITLE: Alachlor; 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 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 75 % (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: splash10-000t-0900000000-f65f0060085da925e22d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  76.9788 C2H2ClO+ 1 76.9789 -1
  90.0105 C3H5ClN+ 1 90.0105 -0.13
  105.0699 C8H9+ 1 105.0699 -0.08
  117.0572 C8H7N+ 1 117.0573 -0.75
  118.0649 C8H8N+ 1 118.0651 -1.99
  130.0653 C9H8N+ 1 130.0651 0.99
  131.0729 C9H9N+ 1 131.073 -0.51
  132.0807 C9H10N+ 1 132.0808 -0.37
  133.0887 C9H11N+ 1 133.0886 0.45
  134.0965 C9H12N+ 1 134.0964 0.47
  146.0965 C10H12N+ 1 146.0964 0.66
  147.1042 C10H13N+ 1 147.1043 -0.15
  157.0883 C11H11N+ 1 157.0886 -1.7
  162.1277 C11H16N+ 1 162.1277 -0.42
  163.1113 C11H15O+ 1 163.1117 -2.71
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  76.9788 225459.5 63
  90.0105 713036.8 199
  105.0699 267776.4 74
  117.0572 152306 42
  118.0649 312243.8 87
  130.0653 214251 59
  131.0729 174689.4 48
  132.0807 2240915.2 626
  133.0887 221183.5 61
  134.0965 227699.1 63
  146.0965 651574.7 182
  147.1042 3571278.8 999
  157.0883 77263.5 21
  162.1277 1192585.5 333
  163.1113 201587 56
//
