MassBank Record: SM817001



 9-Acetylphenanthren; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: SM817001
RECORD_TITLE: 9-Acetylphenanthren; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8170

CH$NAME: 9-Acetylphenanthren CH$NAME: 9-Acetylphenanthrene CH$NAME: 1-phenanthren-9-ylethanone CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C16H12O CH$EXACT_MASS: 220.08882 CH$SMILES: CC(=O)C1=CC2=CC=CC=C2C2=CC=CC=C12 CH$IUPAC: InChI=1S/C16H12O/c1-11(17)16-10-12-6-2-3-7-13(12)14-8-4-5-9-15(14)16/h2-10H,1H3 CH$LINK: CAS 784-04-3 CH$LINK: PUBCHEM CID:74868 CH$LINK: INCHIKEY UIFAWZBYTTXSOG-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 67432
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 12.085 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 164.9843 MS$FOCUSED_ION: PRECURSOR_M/Z 221.0961 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 2.3.1
PK$SPLASH: splash10-00di-0090000000-5340741421b9eef31a74 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 81.07 C6H9+ 1 81.0699 0.94 137.0592 C8H9O2+ 1 137.0597 -3.42 178.0772 C14H10+ 1 178.0777 -2.83 179.0856 C14H11+ 1 179.0855 0.28 203.0856 C16H11+ 1 203.0855 0.31 221.0962 C16H13O+ 1 221.0961 0.53 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 81.07 2807.8 1 137.0592 3932.4 2 178.0772 3257.4 1 179.0856 107648.3 55 203.0856 24060.3 12 221.0962 1926449 999 //