ACCESSION: MSBNK-LCSB-LU054553
RECORD_TITLE: Fumaric acid; LC-ESI-QFT; MS2; CE: 45; 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 545
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 919
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 918
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Fumaric acid
CH$NAME: (E)-but-2-enedioic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₄H₄O₄
CH$EXACT_MASS: 116.0110
CH$SMILES: OC(=O)\C=C\C(O)=O
CH$IUPAC: InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+
CH$LINK: CAS 110-17-8
CH$LINK: CHEBI 18012
CH$LINK: KEGG C00122
CH$LINK: PUBCHEM CID:444972
CH$LINK: INCHIKEY VZCYOOQTPOCHFL-OWOJBTEDSA-N
CH$LINK: CHEMSPIDER 10197150

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 3.414 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 198.9364
MS$FOCUSED_ION: PRECURSOR_M/Z 115.0037
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1895540.305786
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$SPLASH: splash10-00di-9000000000-46fdee94b5a787f1b81f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
71.0139 C3H3O2- 1 71.0139 0.42
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
71.0139 7500.4 999
//