MassBank Record: UA001903



 9,10-Phenanthrenedione; 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: UA001903
RECORD_TITLE: 9,10-Phenanthrenedione; 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 19

CH$NAME: 9,10-Phenanthrenedione CH$NAME: phenanthrene-9,10-dione CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C14H8O2 CH$EXACT_MASS: 208.0524 CH$SMILES: c1ccc2c(c1)c1ccccc1C(=O)C2=O CH$IUPAC: InChI=1S/C14H8O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8H CH$LINK: CAS 84-11-7 CH$LINK: KEGG C03243 CH$LINK: PUBCHEM CID:6763 CH$LINK: INCHIKEY YYVYAPXYZVYDHN-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 6505
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: APCI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION APCI AC$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$FOCUSED_ION: BASE_PEAK 209.0597 MS$FOCUSED_ION: PRECURSOR_M/Z 209.0597 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$SPLASH: splash10-001i-0900000000-45fb67e662909a9c0ff3 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 153.07 C12H9+ 1 153.0699 0.87 181.0649 C13H9O+ 1 181.0648 0.38 209.0597 C14H9O2+ 1 209.0597 0.12 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 153.07 10323.2 1 181.0649 9695901 999 209.0597 50560.4 5 //