ACCESSION: MSBNK-LCSB-LU038806
RECORD_TITLE: N-(4-Methoxyphenyl)-3-oxobutanamide; LC-ESI-QFT; MS2; CE: 90; 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 6730
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6728
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 12.857 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 2433323.28125
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$SPLASH: splash10-006x-9500000000-a78ebc61bc37b54f72a5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0387 C4H5+ 1 53.0386 2.19
  59.0492 C3H7O+ 1 59.0491 1.1
  65.0386 C5H5+ 1 65.0386 0.52
  67.0543 C5H7+ 1 67.0542 0.49
  79.0542 C6H7+ 1 79.0542 -0.28
  80.0495 C5H6N+ 1 80.0495 0.32
  81.0574 C5H7N+ 1 81.0573 1.1
  85.0285 C4H5O2+ 1 85.0284 0.88
  92.0258 C6H4O+ 1 92.0257 0.94
  92.0496 C6H6N+ 1 92.0495 0.88
  93.0574 C6H7N+ 1 93.0573 1.3
  94.0653 C6H8N+ 1 94.0651 1.87
  95.0492 C6H7O+ 1 95.0491 1.07
  107.0367 C6H5NO+ 1 107.0366 1.15
  108.0445 C6H6NO+ 1 108.0444 1.46
  109.0523 C6H7NO+ 1 109.0522 1.2
  110.0602 C6H8NO+ 1 110.06 1.16
  121.0649 C8H9O+ 1 121.0648 0.75
  122.0602 C7H8NO+ 1 122.06 1.05
  123.068 C7H9NO+ 1 123.0679 1.26
  124.0758 C7H10NO+ 1 124.0757 1.16
  125.0598 C7H9O2+ 1 125.0597 1.04
  148.0757 C9H10NO+ 1 148.0757 -0.23
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  53.0387 11749.8 44
  59.0492 36547.2 139
  65.0386 31007.3 118
  67.0543 12380.6 47
  79.0542 4913.2 18
  80.0495 14042.2 53
  81.0574 61905.1 235
  85.0285 49616.4 189
  92.0258 26632.5 101
  92.0496 101470.5 386
  93.0574 262097 999
  94.0653 10433.6 39
  95.0492 111207.4 423
  107.0367 10243.4 39
  108.0445 17155.6 65
  109.0523 91160.5 347
  110.0602 8827.9 33
  121.0649 16159.4 61
  122.0602 185239.8 706
  123.068 11851.5 45
  124.0758 112005.2 426
  125.0598 8362.6 31
  148.0757 4153.5 15
//