ACCESSION: MSBNK-UFZ-UA001101
RECORD_TITLE: 9-Fluorenone; 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 11

CH$NAME: 9-Fluorenone
CH$NAME: fluoren-9-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₈O
CH$EXACT_MASS: 180.0575
CH$SMILES: c1ccc2c(c1)c1ccccc1C2=O
CH$IUPAC: InChI=1S/C13H8O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8H
CH$LINK: CAS 486-25-9
CH$LINK: KEGG C06712
CH$LINK: PUBCHEM CID:10241
CH$LINK: INCHIKEY YLQWCDOCJODRMT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 9824
CH$LINK: COMPTOX DTXSID6049307

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$FOCUSED_ION: BASE_PEAK 181.0648
MS$FOCUSED_ION: PRECURSOR_M/Z 181.0648
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$SPLASH: splash10-0f89-0900000000-21059c2d09f5ba688291
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  152.0621 C12H8+ 1 152.0621 0.19
  153.0699 C12H9+ 1 153.0699 -0.04
  181.0648 C13H9O+ 1 181.0648 0.27
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  152.0621 160922.8 14
  153.0699 8243761.5 749
  181.0648 10989196.7 999
//