ACCESSION: MSBNK-CASMI_2016-SM810601
RECORD_TITLE: 3-Acetylphenanthrene; 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 8106

CH$NAME: 3-Acetylphenanthrene
CH$NAME: 1-phenanthren-3-ylethanone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₁₂O
CH$EXACT_MASS: 220.08882
CH$SMILES: CC(=O)C1=CC=C2C=CC3=CC=CC=C3C2=C1
CH$IUPAC: InChI=1S/C16H12O/c1-11(17)14-9-8-13-7-6-12-4-2-3-5-15(12)16(13)10-14/h2-10H,1H3
CH$LINK: CAS 2039-76-1
CH$LINK: PUBCHEM CID:74867
CH$LINK: INCHIKEY JKVNPRNAHRHQDD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 67431
CH$LINK: COMPTOX DTXSID9049243

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 12.265 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$SPLASH: splash10-00di-0090000000-8902848299652259b765
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  88.0757 C4H10NO+ 1 88.0757 -0.12
  178.078 C14H10+ 1 178.0777 1.54
  179.0855 C14H11+ 1 179.0855 -0.06
  221.0961 C16H13O+ 1 221.0961 0.04
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  88.0757 3111.7 1
  178.078 4647.1 2
  179.0855 184419.3 79
  221.0961 2305002.8 999
//