MassBank Record: SM828451



 1-Hydroxyanthraquinone; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure


ACCESSION: SM828451
RECORD_TITLE: 1-Hydroxyanthraquinone; 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 8284

CH$NAME: 1-Hydroxyanthraquinone CH$NAME: 1-hydroxyanthracene-9,10-dione CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C14H8O3 CH$EXACT_MASS: 224.04734 CH$SMILES: Oc1cccc2C(=O)c3ccccc3C(=O)c12 CH$IUPAC: InChI=1S/C14H8O3/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7,15H CH$LINK: CAS 129-43-1 CH$LINK: CHEBI 28877 CH$LINK: KEGG C02980 CH$LINK: PUBCHEM CID:8512 CH$LINK: INCHIKEY BTLXPCBPYBNQNR-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 8198
AC$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$CHROMATOGRAPHY: RETENTION_TIME 10.747 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 223.0399 MS$FOCUSED_ION: PRECURSOR_M/Z 223.0401 MS$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: splash10-00di-0090000000-9ad379bebb31573fadc6 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 195.0451 C13H7O2- 1 195.0452 -0.29 223.04 C14H7O3- 1 223.0401 -0.42 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 195.0451 6290848 61 223.04 101544648 999 //