ACCESSION: MSBNK-LCSB-LU038802
RECORD_TITLE: N-(4-Methoxyphenyl)-3-oxobutanamide; LC-ESI-QFT; MS2; CE: 30; 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 6755
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6754
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 1875792.75
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$SPLASH: splash10-00di-0900000000-d4093d8c978b9ec48635
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0492 C3H7O+ 1 59.0491 0.39
  85.0284 C4H5O2+ 1 85.0284 0.43
  92.0256 C6H4O+ 1 92.0257 -0.72
  92.0493 C6H6N+ 1 92.0495 -2.11
  93.0573 C6H7N+ 1 93.0573 0.07
  103.039 C4H7O3+ 1 103.039 -0.14
  109.0523 C6H7NO+ 1 109.0522 0.71
  122.0601 C7H8NO+ 1 122.06 0.43
  123.0679 C7H9NO+ 1 123.0679 0.58
  124.0758 C7H10NO+ 1 124.0757 0.67
  148.0757 C9H10NO+ 1 148.0757 0.39
  150.0551 C8H8NO2+ 1 150.055 0.68
  166.0862 C9H12NO2+ 1 166.0863 -0.58
  182.0814 C9H12NO3+ 1 182.0812 1.53
  190.0864 C11H12NO2+ 1 190.0863 0.62
  208.097 C11H14NO3+ 1 208.0968 0.81
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  59.0492 91854.9 86
  85.0284 47352.7 44
  92.0256 2118.3 1
  92.0493 2420 2
  93.0573 7190.9 6
  103.039 4431.9 4
  109.0523 3102.1 2
  122.0601 41494.9 38
  123.0679 3449.5 3
  124.0758 1066263 999
  148.0757 36419 34
  150.0551 168338.9 157
  166.0862 3176.4 2
  182.0814 2378.6 2
  190.0864 88035.1 82
  208.097 132013.8 123
//