ACCESSION: MSBNK-Eawag-EQ00379302
RECORD_TITLE: Butachlor; LC-ESI-QFT; MS2; CE: 30%; 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$INSTRUMENT: Exploris 240 Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-339
AC$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 13.643 min

MS$FOCUSED_ION: BASE_PEAK 238.0989
MS$FOCUSED_ION: PRECURSOR_M/Z 312.1725
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$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$SPLASH: splash10-0a4r-9260000000-00ca03575bc11f289fc4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0698 C4H9+ 1 57.0699 -1.33
  87.0803 C5H11O+ 1 87.0804 -1.42
  162.1274 C11H16N+ 1 162.1277 -1.95
  238.0989 C16H14O2+ 2 238.0988 0.28
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  57.0698 4352659.5 999
  87.0803 780360.7 179
  162.1274 1281290 294
  238.0989 3540256.2 812
//