MassBank Record: SM827751



 1,3-Dihydroxyanthraquinone; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
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$LINK: CHEMSPIDER 170598
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE 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 //