MassBank Record: MSBNK-UFZ-UA001903
ACCESSION: MSBNK-UFZ-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
CH$LINK: COMPTOX
DTXSID3058901
AC$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
//