ACCESSION: MSBNK-Eawag-EQ00379306
RECORD_TITLE: Butachlor; LC-ESI-QFT; MS2; CE: 90%; 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 90 % (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: splash10-053s-4900000000-15096f562f0cda7529a3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.002 C3HO+ 1 53.0022 -3.7
  55.0542 C4H7+ 1 55.0542 -0.78
  57.0698 C4H9+ 1 57.0699 -0.63
  90.0103 C3H5ClN+ 2 90.0105 -2.67
  91.0542 C7H7+ 1 91.0542 -0.45
  105.0698 C8H9+ 1 105.0699 -0.73
  117.0573 C8H7N+ 1 117.0573 -0.1
  118.0653 C8H8N+ 1 118.0651 1.18
  130.0649 C9H8N+ 1 130.0651 -1.36
  131.073 C9H9N+ 1 131.073 0.3
  132.0807 C9H10N+ 1 132.0808 -0.37
  146.0963 C10H12N+ 1 146.0964 -1.01
  147.1042 C10H13N+ 1 147.1043 -0.36
  162.1273 C11H16N+ 1 162.1277 -2.68
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  53.002 23827.2 23
  55.0542 87840.7 86
  57.0698 812102.3 799
  90.0103 141443.8 139
  91.0542 63192.4 62
  105.0698 62367.2 61
  117.0573 160134.6 157
  118.0653 128612 126
  130.0649 66783 65
  131.073 57525 56
  132.0807 1015257.3 999
  146.0963 161482.2 158
  147.1042 402064.8 395
  162.1273 42787.3 42
//
