ACCESSION: MSBNK-LCSB-LU056004
RECORD_TITLE: Butachlor; LC-ESI-QFT; MS2; CE: 60; 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 10216
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10211
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 827243
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$SPLASH: splash10-0a4i-9600000000-b9b65db505e3c9f86f26
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 2 53.0022 0.59
  55.0542 C4H7+ 1 55.0542 0.24
  57.0699 C4H9+ 1 57.0699 0.54
  74.0964 C4H12N+ 1 74.0964 0.11
  90.0105 C3H5ClN+ 2 90.0105 0.27
  118.0653 C8H8N+ 1 118.0651 1.41
  132.0807 C9H10N+ 1 132.0808 -0.87
  134.0965 C9H12N+ 1 134.0964 0.9
  146.0966 C10H12N+ 1 146.0964 1.24
  147.1044 C10H13N+ 1 147.1043 0.94
  161.1204 C11H15N+ 1 161.1199 3.11
  162.1278 C11H16N+ 2 162.1277 0.28
  163.1118 C11H15O+ 2 163.1117 0.43
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  53.0022 2613.7 31
  55.0542 4832.8 58
  57.0699 82941.5 999
  74.0964 4468.9 53
  90.0105 6819.1 82
  118.0653 2552.1 30
  132.0807 3916.6 47
  134.0965 3347 40
  146.0966 4332.3 52
  147.1044 25846.4 311
  161.1204 1748.1 21
  162.1278 28205.3 339
  163.1118 4756.4 57
//