ACCESSION: MSBNK-Eawag-EQ00010403
RECORD_TITLE: Acetochlor; 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 104
CH$NAME: Acetochlor
CH$NAME: 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C14H20ClNO2
CH$EXACT_MASS: 269.1182566
CH$SMILES: CCOCN(C(=O)CCl)C1=C(CC)C=CC=C1C
CH$IUPAC: InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3
CH$LINK: CAS 35439-70-4
CH$LINK: CHEBI 2394
CH$LINK: KEGG C10925
CH$LINK: PUBCHEM CID:1988
CH$LINK: INCHIKEY VTNQPKFIQCLBDU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 1911
AC$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 10.338 min
MS$FOCUSED_ION: BASE_PEAK 224.0838
MS$FOCUSED_ION: PRECURSOR_M/Z 270.1255
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 108840014.11
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: splash10-0002-2900000000-371c0c3e4dfe77d8e358
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0492 C3H7O+ 1 59.0491 0.67
  76.979 C2H2ClO+ 1 76.9789 1.08
  90.0106 C3H5ClN+ 1 90.0105 0.8
  120.0809 C8H10N+ 1 120.0808 0.92
  131.0857 C10H11+ 1 131.0855 1.1
  132.081 C9H10N+ 1 132.0808 1.59
  133.0887 C9H11N+ 1 133.0886 0.45
  146.0965 C10H12N+ 1 146.0964 0.35
  147.1044 C10H13N+ 1 147.1043 0.68
  148.1121 C10H14N+ 1 148.1121 0.39
  149.0962 C10H13O+ 2 149.0961 1.06
  206.0732 C12H13ClN+ 1 206.0731 0.63
  224.0839 C12H15ClNO+ 1 224.0837 0.86
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  59.0492 2311833 293
  76.979 186653.7 23
  90.0106 955010.8 121
  120.0809 110853.6 14
  131.0857 401319.3 50
  132.081 196030.2 24
  133.0887 929760.3 117
  146.0965 114066.5 14
  147.1044 158275.1 20
  148.1121 7880197 999
  149.0962 860985.6 109
  206.0732 212966.4 26
  224.0839 836327.8 106
//
