ACCESSION: MSBNK-CASMI_2016-SM828202
RECORD_TITLE: Benzanthrone; 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 8282

CH$NAME: Benzanthrone
CH$NAME: 1,9-Benz-10-anthrone
CH$NAME: Benzo[a]phenalen-7-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₁₀O
CH$EXACT_MASS: 230.07316
CH$SMILES: O=C1c2ccccc2-c2cccc3cccc1c23
CH$IUPAC: InChI=1S/C17H10O/c18-17-14-8-2-1-7-12(14)13-9-3-5-11-6-4-10-15(17)16(11)13/h1-10H
CH$LINK: CAS 82-05-3
CH$LINK: PUBCHEM CID:6697
CH$LINK: INCHIKEY HUKPVYBUJRAUAG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6442
CH$LINK: COMPTOX DTXSID8052566

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

MS$FOCUSED_ION: BASE_PEAK 231.0803
MS$FOCUSED_ION: PRECURSOR_M/Z 231.0804
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$SPLASH: splash10-001i-0090000000-ab5a6c0ea9c6fb83eb04
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  202.0777 C16H10+ 1 202.0777 -0.16
  203.0856 C16H11+ 1 203.0855 0.31
  230.0722 C17H10O+ 1 230.0726 -1.81
  231.0805 C17H11O+ 1 231.0804 0.33
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  202.0777 8780502 21
  203.0856 9801012 24
  230.0722 726415.8 1
  231.0805 404766912 999
//