ACCESSION: MSBNK-UFZ-UA001401
RECORD_TITLE: 4H-cyclopenta[def]phenanthrene-4-one; 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 14

CH$NAME: 4H-cyclopenta[def]phenanthrene-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₈O
CH$EXACT_MASS: 204.0575
CH$SMILES: O=C4c2cccc1ccc3c(c12)c4ccc3
CH$IUPAC: InChI=1S/C15H8O/c16-15-11-5-1-3-9-7-8-10-4-2-6-12(15)14(10)13(9)11/h1-8H
CH$LINK: CAS 5737-13-3
CH$LINK: PUBCHEM CID:21963
CH$LINK: INCHIKEY IFCBMPOMNSORDG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 20640
CH$LINK: COMPTOX DTXSID50205967

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$FOCUSED_ION: BASE_PEAK 205.0648
MS$FOCUSED_ION: PRECURSOR_M/Z 205.0648
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$SPLASH: splash10-004i-0900000000-21672d47ae1a0abb9192
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  176.0616 C14H8+ 1 176.0621 -2.74
  177.0699 C14H9+ 1 177.0699 0.19
  205.0647 C15H9O+ 1 205.0648 -0.45
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  176.0616 12046 2
  177.0699 4215532.2 999
  205.0647 106249.1 25
//