ACCESSION: MSBNK-Eawag-EQ00027404
RECORD_TITLE: Alachlor; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-01ot-1900000000-0dc84f7ce5ea8c11c096
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  76.9788 C2H2ClO+ 1 76.9789 -1.4
  90.0105 C3H5ClN+ 1 90.0105 0.12
  117.0572 C8H7N+ 1 117.0573 -0.75
  118.0649 C8H8N+ 1 118.0651 -2.12
  132.0808 C9H10N+ 1 132.0808 0.32
  134.0965 C9H12N+ 1 134.0964 0.35
  146.0963 C10H12N+ 1 146.0964 -0.91
  147.1042 C10H13N+ 1 147.1043 -0.26
  160.112 C11H14N+ 1 160.1121 -0.28
  161.1196 C11H15N+ 1 161.1199 -1.77
  162.1276 C11H16N+ 1 162.1277 -0.71
  171.1041 C12H13N+ 1 171.1043 -1.07
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  76.9788 261303.4 73
  90.0105 1102763.4 308
  117.0572 51749.7 14
  118.0649 188673.9 52
  132.0808 651255.1 182
  134.0965 328338 91
  146.0963 547633.3 153
  147.1042 3569188.2 999
  160.112 96432.6 26
  161.1196 116077.7 32
  162.1276 3552176.8 994
  171.1041 71828.5 20
//