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MassBank Record: LU038856

N-(4-Methoxyphenyl)-3-oxobutanamide; LC-ESI-QFT; MS2; CE: 90; R=17500; [M-H]-

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

ACCESSION: LU038856
RECORD_TITLE: N-(4-Methoxyphenyl)-3-oxobutanamide; LC-ESI-QFT; MS2; CE: 90; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
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 3223
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3222

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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 12.962 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 207.0121
MS$FOCUSED_ION: PRECURSOR_M/Z 206.0823
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 18976442.55664
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$SPLASH: splash10-052f-1900000000-96f46eee1fc6a816ac4e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0346 C3H5O- 1 57.0346 -0.26
  83.0139 C4H3O2- 1 83.0139 0.41
  107.0377 C6H5NO- 1 107.0377 0.27
  115.0553 C9H7- 1 115.0553 0.06
  143.0502 C10H7O- 1 143.0502 -0.04
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  57.0346 12387.6 23
  83.0139 142921.3 270
  107.0377 278203.6 526
  115.0553 49466 93
  143.0502 527541.1 999
//

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