MassBank Record: UA002402



 2-Hydroxyanthraquinone; ESI-ITFT; MS2; CE: 35%; R=30000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UA002402
RECORD_TITLE: 2-Hydroxyanthraquinone; ESI-ITFT; MS2; CE: 35%; R=30000; [M-H]-
DATE: 2014.06.24
AUTHORS: C. Gallampois (Umea), E. Schymanski (Eawag), W. Brack (UFZ)
LICENSE: CC BY
COPYRIGHT: Copyright (C) Eawag, 2014
PUBLICATION: Multi-criteria approach for tentative identification of polyaromatic river mutagens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 24

CH$NAME: 2-Hydroxyanthraquinone CH$NAME: 2-hydroxyanthracene-9,10-dione CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C14H8O3 CH$EXACT_MASS: 224.0473 CH$SMILES: c1ccc2c(c1)C(=O)c1c(C2=O)cc(cc1)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$LINK: PUBCHEM CID:11796 CH$LINK: INCHIKEY GCDBEYOJCZLKMC-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 11303
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 30000 AC$CHROMATOGRAPHY: COLUMN_NAME N/A AC$CHROMATOGRAPHY: FLOW_GRADIENT Direct infusion experiment AC$CHROMATOGRAPHY: FLOW_RATE 5 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME N/A min AC$CHROMATOGRAPHY: SOLVENT A methanol AC$CHROMATOGRAPHY: SOLVENT B N/A
MS$FOCUSED_ION: BASE_PEAK 223.0401 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$DATA_PROCESSING: WHOLE RMassBank 1.5.2.3
PK$SPLASH: splash10-006t-0980000000-7018b5b1bac4bcefabe0 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 154.0377 C6H6N2O3- 1 154.0384 -4.48 195.0452 C13H7O2- 1 195.0452 0.24 223.0398 C14H7O3- 1 223.0401 -1.16 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 154.0377 6104.4 11 195.0452 512556.4 999 223.0398 484329.1 943 //