ACCESSION: MSBNK-LCSB-LU038803
RECORD_TITLE: N-(4-Methoxyphenyl)-3-oxobutanamide; 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 388
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 6782
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6780
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: N-(4-Methoxyphenyl)-3-oxobutanamide
CH$NAME: 4'-Methoxyacetoacetanilide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₃NO₃
CH$EXACT_MASS: 207.0895
CH$SMILES: COC1=CC=C(NC(=O)CC(C)=O)C=C1
CH$IUPAC: InChI=1S/C11H13NO3/c1-8(13)7-11(14)12-9-3-5-10(15-2)6-4-9/h3-6H,7H2,1-2H3,(H,12,14)
CH$LINK: CAS 5437-98-9
CH$LINK: PUBCHEM CID:21576
CH$LINK: INCHIKEY SWAJJKROCOJICG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 20278

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 12.857 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 208.0968
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1725842.125
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$SPLASH: splash10-00di-1900000000-0d94d66166b881db076e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0491 C3H7O+ 1 59.0491 0.13
  65.0387 C5H5+ 1 65.0386 1.46
  85.0284 C4H5O2+ 1 85.0284 0.25
  92.0495 C6H6N+ 1 92.0495 0.21
  93.0574 C6H7N+ 1 93.0573 0.73
  109.0522 C6H7NO+ 1 109.0522 0.01
  121.0649 C8H9O+ 1 121.0648 0.5
  122.0601 C7H8NO+ 1 122.06 0.37
  123.0679 C7H9NO+ 1 123.0679 0.15
  124.0758 C7H10NO+ 1 124.0757 0.48
  148.0757 C9H10NO+ 1 148.0757 0.18
  150.0551 C8H8NO2+ 1 150.055 0.78
  166.0865 C9H12NO2+ 1 166.0863 1.34
  190.0866 C11H12NO2+ 1 190.0863 1.66
  208.0969 C11H14NO3+ 1 208.0968 0.15
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  59.0491 85845.4 91
  65.0387 1702 1
  85.0284 80962.4 85
  92.0495 30212.2 32
  93.0574 30880.3 32
  109.0522 19468.6 20
  121.0649 6371.9 6
  122.0601 136941.3 145
  123.0679 5546.8 5
  124.0758 942287.3 999
  148.0757 64319.9 68
  150.0551 93964.8 99
  166.0865 2553.4 2
  190.0866 26048.8 27
  208.0969 7446.9 7
//