MassBank Record: SM814453



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

ACCESSION: SM814453
RECORD_TITLE: 2-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 8144

CH$NAME: 2-Hydroxyanthraquinone CH$NAME: 2-Hydroxyanthrachinon CH$NAME: 2-hydroxyanthracene-9,10-dione CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C14H8O3 CH$EXACT_MASS: 224.04734 CH$SMILES: OC1=CC2=C(C=C1)C(=O)C1=CC=CC=C1C2=O CH$IUPAC: InChI=1S/C14H8O3/c15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16/h1-7,15H CH$LINK: CAS 605-32-3 CH$LINK: CHEBI 37482 CH$LINK: PUBCHEM CID:11796 CH$LINK: INCHIKEY GCDBEYOJCZLKMC-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 11303
AC$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$CHROMATOGRAPHY: RETENTION_TIME 10.718 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 91.0022 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 PK$SPLASH: splash10-00di-0090000000-e9f4aab08e68cbe75597 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 195.0451 C13H7O2- 1 195.0452 -0.29 223.04 C14H7O3- 1 223.0401 -0.29 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 195.0451 1755708.4 59 223.04 29465858 999 //