ACCESSION: MSBNK-LCSB-LU044055
RECORD_TITLE: Exifone; LC-ESI-QFT; MS2; CE: 75; 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 2821
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2820
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 1262718.300781
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$SPLASH: splash10-004i-2900000000-ead3518d3e34a5eddbcb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0034 C3HO- 1 53.0033 1.23
  67.0189 C4H3O- 1 67.0189 0.02
  68.998 C3HO2- 1 68.9982 -3.32
  69.0346 C4H5O- 1 69.0346 0.53
  79.019 C5H3O- 1 79.0189 0.25
  81.0346 C5H5O- 1 81.0346 -0.07
  95.0138 C5H3O2- 1 95.0139 -0.12
  97.0295 C5H5O2- 1 97.0295 -0.14
  107.0139 C6H3O2- 1 107.0139 0.04
  123.0088 C6H3O3- 1 123.0088 0.59
  124.0166 C6H4O3- 1 124.0166 -0.13
  125.0244 C6H5O3- 1 125.0244 -0.16
  151.0035 C7H3O4- 1 151.0037 -1.04
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  53.0034 1906.5 7
  67.0189 8998.5 33
  68.998 2052.2 7
  69.0346 31467.4 118
  79.019 2855.9 10
  81.0346 7024.4 26
  95.0138 30928.7 116
  97.0295 27415.3 103
  107.0139 33624.8 126
  123.0088 61037.6 229
  124.0166 6678 25
  125.0244 265319.8 999
  151.0035 5589 21
//