ACCESSION: MSBNK-CASMI_2016-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, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
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
CH$LINK: COMPTOX DTXSID70174328

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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
//