ACCESSION: MSBNK-LCSB-LU096604
RECORD_TITLE: 2-Chloro-N,N-dimethyl-3-oxobutanamide; 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 966
COMMENT: DATASET 20200303_ENTACT_RP_MIX502
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4391
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4387
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 2-Chloro-N,N-dimethyl-3-oxobutanamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₁₀ClNO₂
CH$EXACT_MASS: 163.0400
CH$SMILES: CN(C)C(=O)C(Cl)C(C)=O
CH$IUPAC: InChI=1S/C6H10ClNO2/c1-4(9)5(7)6(10)8(2)3/h5H,1-3H3
CH$LINK: CAS 6054-09-7
CH$LINK: PUBCHEM CID:93011
CH$LINK: INCHIKEY QJACRCAPQIYMIH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 83964

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 8.363 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 164.0473
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1807558.65625
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$SPLASH: splash10-00di-9000000000-069de574ae891f8503e5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0652 C3H8N+ 1 58.0651 1.85
  72.0443 C3H6NO+ 1 72.0444 -0.71
  104.0262 C4H7ClN+ 1 104.0262 0.24
  105.0336 C4H8ClN+ 1 105.034 -3.72
  118.9895 C4H4ClO2+ 1 118.9894 0.33
  122.0366 C4H9ClNO+ 1 122.0367 -0.87
  150.0426 C6H11ClO2+ 1 150.0442 -10.47
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  58.0652 2784.5 11
  72.0443 245310.6 999
  104.0262 3993 16
  105.0336 6764.2 27
  118.9895 2299.1 9
  122.0366 4106.3 16
  150.0426 3012.7 12
//