ACCESSION: MSBNK-LCSB-LU019804
RECORD_TITLE: Xanthone; LC-ESI-QFT; MS2; CE: 60; 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 198
COMMENT: DATASET 20200303_ENTACT_RP_MIX501
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9233
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9231
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Xanthone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₈O₂
CH$EXACT_MASS: 196.0524
CH$SMILES: O=C1C2=C(OC3=C1C=CC=C3)C=CC=C2
CH$IUPAC: InChI=1S/C13H8O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H
CH$LINK: CAS 90-47-1
CH$LINK: CHEBI 37647
CH$LINK: PUBCHEM CID:7020
CH$LINK: INCHIKEY JNELGWHKGNBSMD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6753

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 17.885 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 197.0597
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3032015.46875
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$SPLASH: splash10-0002-0900000000-bfcde984f22fc44d60df
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.22
  77.0387 C6H5+ 1 77.0386 1.13
  95.0492 C6H7O+ 1 95.0491 0.41
  105.0335 C7H5O+ 1 105.0335 0.15
  115.0543 C9H7+ 1 115.0542 0.31
  121.0285 C7H5O2+ 1 121.0284 0.93
  141.07 C11H9+ 1 141.0699 0.52
  152.0619 C12H8+ 1 152.0621 -1.22
  168.057 C12H8O+ 1 168.057 0.33
  169.0649 C12H9O+ 1 169.0648 0.89
  196.0526 C13H8O2+ 1 196.0519 3.83
  197.0599 C13H9O2+ 1 197.0597 0.74
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  53.0386 6426.3 2
  77.0387 5969.2 2
  95.0492 26271.1 9
  105.0335 3558.6 1
  115.0543 37734.6 13
  121.0285 16677.5 5
  141.07 203995.4 70
  152.0619 3459.5 1
  168.057 18220.5 6
  169.0649 48811.3 16
  196.0526 5535.9 1
  197.0599 2873296.8 999
//