ACCESSION: MSBNK-CASMI_2016-SM802503
RECORD_TITLE: 9-Acetylanthracene; 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 8025

CH$NAME: 9-Acetylanthracene
CH$NAME: 9-Acetylanthracen
CH$NAME: 1-anthracen-9-ylethanone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₁₂O
CH$EXACT_MASS: 220.08882
CH$SMILES: CC(=O)C1=C2C=CC=CC2=CC2=CC=CC=C12
CH$IUPAC: InChI=1S/C16H12O/c1-11(17)16-14-8-4-2-6-12(14)10-13-7-3-5-9-15(13)16/h2-10H,1H3
CH$LINK: CAS 784-04-3
CH$LINK: PUBCHEM CID:69911
CH$LINK: INCHIKEY NXXNVJDXUHMAHU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 63106
CH$LINK: COMPTOX DTXSID90229061

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 11.963 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 65.0597
MS$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$SPLASH: splash10-00fr-0690000000-89f82567dab2adb7affa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  137.0598 C8H9O2+ 1 137.0597 0.81
  162.055 C9H8NO2+ 1 162.055 0.16
  177.0695 C14H9+ 1 177.0699 -2.35
  178.0778 C14H10+ 1 178.0777 0.34
  179.0855 C14H11+ 1 179.0855 -0.15
  193.1012 C15H13+ 1 193.1012 0.28
  202.0776 C16H10+ 1 202.0777 -0.31
  203.0855 C16H11+ 1 203.0855 -0.21
  205.0651 C15H9O+ 1 205.0648 1.44
  221.0961 C16H13O+ 1 221.0961 0.11
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  137.0598 28738.2 2
  162.055 15639 1
  177.0695 26880.1 1
  178.0778 2202764.5 163
  179.0855 6353115 471
  193.1012 1459820.2 108
  202.0776 94252 6
  203.0855 493737.4 36
  205.0651 37011.4 2
  221.0961 13459760 999
//