MassBank Record: UA002401



 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: UA002401
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$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE 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 225.0546 MS$FOCUSED_ION: PRECURSOR_M/Z 225.0546 MS$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: splash10-0002-0900000000-94622a374c7fdfb76ca9 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 77.0385 C6H5+ 1 77.0386 -1.38 105.0334 C7H5O+ 1 105.0335 -0.96 141.0698 C11H9+ 1 141.0699 -0.4 152.0616 C12H8+ 1 152.0621 -2.84 153.0698 C12H9+ 1 153.0699 -0.24 169.0648 C12H9O+ 1 169.0648 -0.24 179.0489 C13H7O+ 1 179.0491 -1.07 181.0649 C13H9O+ 1 181.0648 0.71 183.044 C12H7O2+ 1 183.0441 -0.31 184.0057 C13N2+ 1 184.0056 0.71 197.0596 C13H9O2+ 1 197.0597 -0.64 207.0438 C14H7O2+ 1 207.0441 -0.99 225.0546 C14H9O3+ 1 225.0546 -0.05 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 77.0385 9026.9 22 105.0334 67383.7 170 141.0698 17092.1 43 152.0616 10292.5 25 153.0698 80119.8 202 169.0648 64927.6 163 179.0489 7566.9 19 181.0649 16602.4 41 183.044 34248.3 86 184.0057 13147 33 197.0596 395682 999 207.0438 16697.6 42 225.0546 38056.5 96 //