ACCESSION: MSBNK-LCSB-LU019805
RECORD_TITLE: Xanthone; 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 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 9263
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9262
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 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 1460592.75
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$SPLASH: splash10-0002-0900000000-f5099f404d3f4eb329b2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.74
  51.023 C4H3+ 1 51.0229 0.88
  53.0386 C4H5+ 1 53.0386 0.15
  55.0179 C3H3O+ 1 55.0178 1.03
  77.0384 C6H5+ 1 77.0386 -2.54
  81.0333 C5H5O+ 1 81.0335 -2.29
  91.0543 C7H7+ 1 91.0542 0.74
  92.0258 C6H4O+ 1 92.0257 0.93
  94.0416 C6H6O+ 1 94.0413 2.81
  95.0492 C6H7O+ 1 95.0491 0.33
  105.0336 C7H5O+ 1 105.0335 0.87
  115.0543 C9H7+ 1 115.0542 0.37
  121.0285 C7H5O2+ 1 121.0284 0.49
  139.0543 C11H7+ 1 139.0542 0.37
  141.0699 C11H9+ 1 141.0699 0.3
  152.062 C12H8+ 1 152.0621 -0.12
  168.0571 C12H8O+ 1 168.057 0.69
  169.0649 C12H9O+ 1 169.0648 0.44
  196.0518 C13H8O2+ 1 196.0519 -0.45
  197.0599 C13H9O2+ 1 197.0597 0.82
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  50.0151 3675.6 3
  51.023 6374.5 5
  53.0386 37572.9 32
  55.0179 3784.8 3
  77.0384 14114.5 12
  81.0333 2727.6 2
  91.0543 3798.1 3
  92.0258 5314.7 4
  94.0416 3544.1 3
  95.0492 118762.9 101
  105.0336 4897.3 4
  115.0543 193060.5 165
  121.0285 46223.1 39
  139.0543 4129.6 3
  141.0699 434409.3 371
  152.062 7913.4 6
  168.0571 48184.5 41
  169.0649 51588.1 44
  196.0518 5040.7 4
  197.0599 1166790.8 999
//