ACCESSION: MSBNK-LCSB-LU024151
RECORD_TITLE: 4-Ethoxy-4-oxobut-2-enoic acid; LC-ESI-QFT; MS2; CE: 15; 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 241
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 3196
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3192
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 4-Ethoxy-4-oxobut-2-enoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₈O₄
CH$EXACT_MASS: 144.0423
CH$SMILES: CCOC(=O)C=CC(O)=O
CH$IUPAC: InChI=1S/C6H8O4/c1-2-10-6(9)4-3-5(7)8/h3-4H,2H2,1H3,(H,7,8)
CH$LINK: CAS 2459-05-4
CH$LINK: PUBCHEM CID:41331
CH$LINK: INCHIKEY XLYMOEINVGRTEX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 37714

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 12.845 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 143.035
MS$FOCUSED_ION: PRECURSOR_M/Z 143.035
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3556969.529053
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$SPLASH: splash10-00di-9000000000-28b0370ef90a2ca337db
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0189 C3H3O- 1 55.0189 -0.56
  57.0346 C3H5O- 1 57.0346 -0.39
  68.9982 C3HO2- 1 68.9982 -0.33
  69.0347 C4H5O- 1 69.0346 2.3
  71.0139 C3H3O2- 1 71.0139 0.79
  71.0502 C4H7O- 1 71.0502 0.02
  75.0088 C2H3O3- 1 75.0088 0.38
  81.0347 C5H5O- 1 81.0346 0.87
  84.0217 C4H4O2- 1 84.0217 0.57
  99.0452 C5H7O2- 1 99.0452 0.79
  143.035 C6H7O4- 1 143.035 0.05
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  55.0189 5429.3 26
  57.0346 2242 10
  68.9982 1669 8
  69.0347 9109.1 44
  71.0139 205333.8 999
  71.0502 28327.3 137
  75.0088 4297.9 20
  81.0347 5878.1 28
  84.0217 24525.3 119
  99.0452 10201.1 49
  143.035 10292.9 50
//