MassBank Record: UA002403



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

ACCESSION: UA002403
RECORD_TITLE: 2-Hydroxyanthraquinone; APCI-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$INSTRUMENT_TYPE: APCI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION APCI AC$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: splash10-0002-0900000000-86e09bcb162d555e6e20 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 77.0385 C6H5+ 1 77.0386 -0.99 95.049 C6H7O+ 1 95.0491 -1.38 105.0334 C7H5O+ 1 105.0335 -0.87 119.0125 C7H3O2+ 1 119.0128 -1.81 141.0698 C11H9+ 1 141.0699 -0.47 151.0543 C12H7+ 1 151.0542 0.42 152.0621 C12H8+ 1 152.0621 0.25 153.0699 C12H9+ 1 153.0699 0.09 169.0648 C12H9O+ 1 169.0648 0.17 178.0496 C9H8NO3+ 1 178.0499 -1.46 178.0657 C13H8N+ 1 178.0651 3 179.0491 C13H7O+ 1 179.0491 -0.06 179.0603 C12H7N2+ 1 179.0604 -0.64 181.0648 C13H9O+ 1 181.0648 -0.01 183.044 C12H7O2+ 1 183.0441 -0.09 193.0649 C14H9O+ 1 193.0648 0.77 197.0596 C13H9O2+ 1 197.0597 -0.39 207.0439 C14H7O2+ 1 207.0441 -0.61 207.0552 C13H7N2O+ 1 207.0553 -0.43 225.0543 C14H9O3+ 1 225.0546 -1.51 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 77.0385 32082.8 29 95.049 1853.2 1 105.0334 192876.5 179 119.0125 2940.3 2 141.0698 64677.9 60 151.0543 14200.2 13 152.0621 48222.7 44 153.0699 238570.2 222 169.0648 193798.2 180 178.0496 1356.7 1 178.0657 1543.2 1 179.0491 16132.8 15 179.0603 1760.6 1 181.0648 41846 38 183.044 103249.3 96 193.0649 3165.4 2 197.0596 1072642.4 999 207.0439 46555.1 43 207.0552 9636.4 8 225.0543 101697.7 94 //