ACCESSION: MSBNK-LCSB-LU056003
RECORD_TITLE: Butachlor; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 560
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 10330
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10326
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Butachlor
CH$NAME: N-(butoxymethyl)-2-chloro-N-(2,6-diethylphenyl)acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₂₆ClNO₂
CH$EXACT_MASS: 311.1652
CH$SMILES: CCCCOCN(C(=O)CCl)C1=C(CC)C=CC=C1CC
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$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 19.583 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 312.1725
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 816628.5625
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 2.99.2

PK$SPLASH: splash10-0a4i-9400000000-dabc9f6c707148a3d27d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0023 C3HO+ 2 53.0022 1.38
  55.0543 C4H7+ 1 55.0542 0.79
  57.0699 C4H9+ 1 57.0699 0.01
  87.0805 C5H11O+ 2 87.0804 0.68
  90.0105 C3H5ClN+ 2 90.0105 -0.15
  134.0963 C9H12N+ 1 134.0964 -1.15
  146.0965 C10H12N+ 1 146.0964 0.72
  147.1044 C10H13N+ 1 147.1043 0.94
  161.1196 C11H15N+ 2 161.1199 -1.91
  162.1277 C11H16N+ 2 162.1277 -0.09
  163.1117 C11H15O+ 2 163.1117 -0.04
  238.0995 C13H17ClNO+ 2 238.0993 0.8
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  53.0023 2452.8 18
  55.0543 4067.5 30
  57.0699 132506.5 999
  87.0805 4024.9 30
  90.0105 14694.3 110
  134.0963 1824.3 13
  146.0965 2794.4 21
  147.1044 6116.4 46
  161.1196 2446.7 18
  162.1277 60532.9 456
  163.1117 9358.1 70
  238.0995 6239.4 47
//