MassBank Record: LU019806

Home Search Record Index Data Privacy Imprint

Xanthone; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+

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

ACCESSION: LU019806
RECORD_TITLE: Xanthone; LC-ESI-QFT; MS2; CE: 90; 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 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 9192
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9189

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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 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 2534347.75
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$SPLASH: splash10-00ke-2900000000-53ab35dcf5c9f41d93ed
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.05
  51.023 C4H3+ 1 51.0229 0.73
  53.0386 C4H5+ 1 53.0386 0.94
  55.0178 C3H3O+ 1 55.0178 -0.22
  77.0385 C6H5+ 1 77.0386 -0.46
  81.0336 C5H5O+ 1 81.0335 1
  91.0543 C7H7+ 1 91.0542 1.08
  92.0256 C6H4O+ 1 92.0257 -0.56
  94.0414 C6H6O+ 1 94.0413 0.38
  95.0492 C6H7O+ 1 95.0491 0.24
  105.0335 C7H5O+ 1 105.0335 0.29
  115.0543 C9H7+ 1 115.0542 0.37
  121.0284 C7H5O2+ 1 121.0284 0.3
  139.0542 C11H7+ 1 139.0542 -0.17
  141.0699 C11H9+ 1 141.0699 0.2
  152.062 C12H8+ 1 152.0621 -0.12
  168.0571 C12H8O+ 1 168.057 0.51
  169.0648 C12H9O+ 1 169.0648 -0.19
  196.0519 C13H8O2+ 1 196.0519 0.1
  197.0598 C13H9O2+ 1 197.0597 0.67
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  50.0151 10955.3 18
  51.023 22079.1 37
  53.0386 85859.5 144
  55.0178 5912.3 9
  77.0385 57045.7 96
  81.0336 10043.5 16
  91.0543 13536.6 22
  92.0256 19205.6 32
  94.0414 9525 16
  95.0492 267395.7 450
  105.0335 7931.3 13
  115.0543 592905.6 999
  121.0284 89815.3 151
  139.0542 14235.2 23
  141.0699 507342.6 854
  152.062 13604.5 22
  168.0571 104290.3 175
  169.0648 43999.2 74
  196.0519 8126.2 13
  197.0598 524923.7 884
//