ACCESSION: MSBNK-Eawag-EQ00379305
RECORD_TITLE: Butachlor; 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 3793
CH$NAME: Butachlor
CH$NAME: N-(butoxymethyl)-2-chloro-N-(2,6-diethylphenyl)acetamide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C17H26ClNO2
CH$EXACT_MASS: 311.1652068
CH$SMILES: CCCCOCN(C1=C(C=CC=C1CC)CC)C(=O)CCl
CH$IUPAC: InChI=1S/C17H26ClNO2/c1-4-7-11-21-13-19(16(20)12-18)17-14(5-2)9-8-10-15(17)6-3/h8-10H,4-7,11-13H2,1-3H3
CH$LINK: CAS 23184-66-9
CH$LINK: CHEBI 3230
CH$LINK: KEGG C10931
CH$LINK: PUBCHEM CID:31677
CH$LINK: INCHIKEY HKPHPIREJKHECO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 29376
AC$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 50-335
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 13.975 min
MS$FOCUSED_ION: BASE_PEAK 238.0992
MS$FOCUSED_ION: PRECURSOR_M/Z 312.1725
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 52298997.27
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: splash10-0a4j-8900000000-b288fcb08bfa2e6d5d3d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0698 C4H9+ 1 57.0699 -0.49
  76.9787 C2H2ClO+ 1 76.9789 -2.19
  90.0105 C3H5ClN+ 1 90.0105 -0.22
  94.065 C6H8N+ 1 94.0651 -0.85
  130.0652 C9H8N+ 1 130.0651 0.52
  132.0807 C9H10N+ 1 132.0808 -0.49
  134.0965 C9H12N+ 1 134.0964 0.24
  146.0963 C10H12N+ 1 146.0964 -0.8
  147.1042 C10H13N+ 1 147.1043 -0.57
  162.1276 C11H16N+ 1 162.1277 -0.99
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  57.0698 1922387.8 999
  76.9787 62426.8 32
  90.0105 233345.9 121
  94.065 44893.4 23
  130.0652 56136.7 29
  132.0807 642096.8 333
  134.0965 78545.6 40
  146.0963 189014.8 98
  147.1042 1085239.4 563
  162.1276 293985 152
//
