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MassBank Record: MSBNK-LCSB-LU038805

N-(4-Methoxyphenyl)-3-oxobutanamide; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-LCSB-LU038805
RECORD_TITLE: N-(4-Methoxyphenyl)-3-oxobutanamide; LC-ESI-QFT; MS2; CE: 75; 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 6741
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6739
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 2467069.75
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$SPLASH: splash10-00dl-7900000000-c3570a18ed016a70c46e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 -0.4
  59.0492 C3H7O+ 1 59.0491 0.65
  65.0386 C5H5+ 1 65.0386 0.64
  67.0542 C5H7+ 1 67.0542 -0.19
  79.0542 C6H7+ 1 79.0542 0.21
  80.0494 C5H6N+ 1 80.0495 -1.02
  81.0574 C5H7N+ 1 81.0573 1.29
  85.0285 C4H5O2+ 1 85.0284 0.61
  92.0257 C6H4O+ 1 92.0257 -0.06
  92.0495 C6H6N+ 1 92.0495 0.46
  93.0574 C6H7N+ 1 93.0573 1.05
  94.0651 C6H8N+ 1 94.0651 -0.72
  95.0492 C6H7O+ 1 95.0491 0.74
  107.0367 C6H5NO+ 1 107.0366 1.22
  108.0445 C6H6NO+ 1 108.0444 0.61
  109.0523 C6H7NO+ 1 109.0522 1.13
  110.0601 C6H8NO+ 1 110.06 0.95
  121.065 C8H9O+ 1 121.0648 1.38
  122.0601 C7H8NO+ 1 122.06 0.62
  123.068 C7H9NO+ 1 123.0679 1.14
  124.0758 C7H10NO+ 1 124.0757 0.98
  125.0597 C7H9O2+ 1 125.0597 0.07
  148.0758 C9H10NO+ 1 148.0757 0.9
  150.055 C8H8NO2+ 1 150.055 0.27
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  53.0386 5882 19
  59.0492 50283.8 165
  65.0386 13848 45
  67.0542 2236.7 7
  79.0542 4054.5 13
  80.0494 3841.3 12
  81.0574 26059.1 85
  85.0285 71022.6 233
  92.0257 7431.8 24
  92.0495 113720.8 374
  93.0574 201272 663
  94.0651 6770.2 22
  95.0492 52633.5 173
  107.0367 4838.8 15
  108.0445 8162 26
  109.0523 84142.6 277
  110.0601 9814.1 32
  121.065 23664.1 77
  122.0601 226651.5 746
  123.068 11927 39
  124.0758 303225.4 999
  125.0597 9215.3 30
  148.0758 11332.3 37
  150.055 5451.5 17
//

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