ACCESSION: MSBNK-LCSB-LU044056
RECORD_TITLE: Exifone; 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 440
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 2781
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2779
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Exifone
CH$NAME: (2,3,4-trihydroxyphenyl)-(3,4,5-trihydroxyphenyl)methanone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₀O₇
CH$EXACT_MASS: 278.0427
CH$SMILES: OC1=CC=C(C(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=C1O
CH$IUPAC: InChI=1S/C13H10O7/c14-7-2-1-6(11(18)13(7)20)10(17)5-3-8(15)12(19)9(16)4-5/h1-4,14-16,18-20H
CH$LINK: CAS 52479-85-3
CH$LINK: CHEBI 125609
CH$LINK: PUBCHEM CID:40399
CH$LINK: INCHIKEY XEDWWPGWIXPVRQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 36906

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 11.414 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 169.0441
MS$FOCUSED_ION: PRECURSOR_M/Z 277.0354
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1333474.449951
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$SPLASH: splash10-004i-5900000000-aecd56374b7e2917c563
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0032 C3HO- 1 53.0033 -2.44
  67.0189 C4H3O- 1 67.0189 -0.09
  68.9982 C3HO2- 1 68.9982 0.44
  69.0346 C4H5O- 1 69.0346 0.31
  79.0191 C5H3O- 1 79.0189 1.7
  81.0346 C5H5O- 1 81.0346 0.21
  95.0139 C5H3O2- 1 95.0139 0.04
  97.0296 C5H5O2- 1 97.0295 0.57
  107.0139 C6H3O2- 1 107.0139 0.25
  123.0088 C6H3O3- 1 123.0088 0.34
  124.0166 C6H4O3- 1 124.0166 0.3
  125.0244 C6H5O3- 1 125.0244 -0.22
  151.0035 C7H3O4- 1 151.0037 -1.04
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  53.0032 1966.5 9
  67.0189 17955.5 82
  68.9982 3871.2 17
  69.0346 60635.3 278
  79.0191 10953.8 50
  81.0346 8825.4 40
  95.0139 36635.3 167
  97.0296 40988.3 187
  107.0139 25224.9 115
  123.0088 42063.7 192
  124.0166 23585.3 108
  125.0244 217862.5 999
  151.0035 2125.5 9
//