ACCESSION: MSBNK-CASMI_2016-SM827751
RECORD_TITLE: 1,3-Dihydroxyanthraquinone; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8277

CH$NAME: 1,3-Dihydroxyanthraquinone
CH$NAME: Xanthopurpurin
CH$NAME: 1,3-dihydroxyanthracene-9,10-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₈O₄
CH$EXACT_MASS: 240.04226
CH$SMILES: Oc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1
CH$IUPAC: InChI=1S/C14H8O4/c15-7-5-10-12(11(16)6-7)14(18)9-4-2-1-3-8(9)13(10)17/h1-6,15-16H
CH$LINK: CAS 518-83-2
CH$LINK: CHEBI 37502
CH$LINK: PUBCHEM CID:196978
CH$LINK: INCHIKEY WPWWKBNOXTZDQJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 170598
CH$LINK: COMPTOX DTXSID6075431

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.591 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 239.0349
MS$FOCUSED_ION: PRECURSOR_M/Z 239.035
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-000i-0190000000-f0cb95627113225597cc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  155.0502 C11H7O- 1 155.0502 -0.3
  167.0502 C12H7O- 1 167.0502 -0.12
  183.0455 C12H7O2- 1 183.0452 1.89
  195.0451 C13H7O2- 1 195.0452 -0.13
  197.0243 C12H5O3- 1 197.0244 -0.78
  210.0323 C13H6O3- 1 210.0322 0.39
  211.0401 C13H7O3- 1 211.0401 -0.08
  239.0349 C14H7O4- 1 239.035 -0.14
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  155.0502 77742.4 1
  167.0502 662504.5 9
  183.0455 154287.8 2
  195.0451 8475233 120
  197.0243 404276.2 5
  210.0323 347473.3 4
  211.0401 10074281 143
  239.0349 70010720 999
//