MassBank Record: UA002501



 1-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: UA002501
RECORD_TITLE: 1-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 25

CH$NAME: 1-Hydroxyanthraquinone CH$NAME: 1-hydroxyanthracene-9,10-dione CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C14H8O3 CH$EXACT_MASS: 224.0473 CH$SMILES: c1ccc2c(c1)C(=O)c1c(C2=O)c(ccc1)O 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$LINK: KEGG C02980 CH$LINK: PUBCHEM CID:8512 CH$LINK: INCHIKEY BTLXPCBPYBNQNR-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 8198
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE 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$FOCUSED_ION: BASE_PEAK 225.0546 MS$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$SPLASH: splash10-0002-0900000000-28997de91fa7648cde5e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 77.0387 C6H5+ 1 77.0386 1.08 105.0336 C7H5O+ 1 105.0335 0.75 141.07 C11H9+ 1 141.0699 1.09 151.0545 C12H7+ 1 151.0542 1.81 152.0622 C12H8+ 1 152.0621 1.24 153.0701 C12H9+ 1 153.0699 1.13 169.065 C12H9O+ 1 169.0648 1.23 179.0495 C13H7O+ 1 179.0491 2.23 181.065 C13H9O+ 1 181.0648 1.21 183.0443 C12H7O2+ 1 183.0441 1.12 197.0599 C13H9O2+ 1 197.0597 0.78 207.0442 C14H7O2+ 1 207.0441 0.79 207.0555 C13H7N2O+ 1 207.0553 1.11 225.055 C14H9O3+ 1 225.0546 1.64 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 77.0387 2830.5 24 105.0336 21403.1 184 141.07 5787.4 49 151.0545 871.5 7 152.0622 6045.2 52 153.0701 25867.4 222 169.065 20476.2 176 179.0495 2483.1 21 181.065 6149.7 52 183.0443 11132.6 95 197.0599 116007.7 999 207.0442 4894.1 42 207.0555 1116.6 9 225.055 15404.3 132 //