MassBank Record: LU084352

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1,3-Benzenedicarboxylic acid; LC-ESI-QFT; MS2; CE: 30; R=17500; [M-H]-

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

ACCESSION: LU084352
RECORD_TITLE: 1,3-Benzenedicarboxylic acid; LC-ESI-QFT; MS2; CE: 30; 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 843
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 3316
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3314

CH$NAME: 1,3-Benzenedicarboxylic acid
CH$NAME: Isophthalic acid
CH$NAME: benzene-1,3-dicarboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C8H6O4
CH$EXACT_MASS: 166.0266
CH$SMILES: OC(=O)C1=CC(=CC=C1)C(O)=O
CH$IUPAC: InChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)
CH$LINK: CAS 121-91-5
CH$LINK: CHEBI 30802
CH$LINK: PUBCHEM CID:23461093
CH$LINK: INCHIKEY QQVIHTHCMHWDBS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8182

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 13.283 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 165.0193
MS$FOCUSED_ION: PRECURSOR_M/Z 165.0193
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6762501.07373
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$SPLASH: splash10-00di-0900000000-2ac646257927b2b1db38
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0395 C6H5- 1 77.0397 -2.12
  121.0295 C7H5O2- 1 121.0295 -0.08
  165.0194 C8H5O4- 1 165.0193 0.2
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  77.0395 4166.8 1
  121.0295 3262240 999
  165.0194 275197.7 84
//